# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.6150126680731782*${_u_distance} variable latticeconst_converted equal 3.6150126680731782*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61501266807318 Lattice spacing in x,y,z = 3.6150127 3.6150127 3.6150127 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.150127 36.150127 36.150127) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47242.1300244323 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47242.1300244323/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47242.1300244323/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47242.1300244323/(1*1*${_u_distance}) variable V0_metal equal 47242.1300244323/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47242.1300244323*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47242.1300244323 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 -14008.467 -14008.467 -14160 -14160 293.15 293.15 47242.13 47242.13 3426.0818 3426.0818 1000 -13853.085 -13853.085 -14009.356 -14009.356 302.31822 302.31822 47959.882 47959.882 -2606.1989 -2606.1989 Loop time of 155.232 on 1 procs for 1000 steps with 4000 atoms Performance: 0.557 ns/day, 43.120 hours/ns, 6.442 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.93 | 154.93 | 154.93 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057423 | 0.057423 | 0.057423 | 0.0 | 0.04 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.22895 | 0.22895 | 0.22895 | 0.0 | 0.15 Other | | 0.01781 | | | 0.01 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13853.085 -13853.085 -14009.356 -14009.356 302.31822 302.31822 47959.882 47959.882 -2606.1989 -2606.1989 2000 -13861.042 -13861.042 -14017.326 -14017.326 302.34298 302.34298 47846.554 47846.554 -128.24582 -128.24582 Loop time of 197.406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.835 hours/ns, 5.066 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.05 | 197.05 | 197.05 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05749 | 0.05749 | 0.05749 | 0.0 | 0.03 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.236 | 0.236 | 0.236 | 0.0 | 0.12 Other | | 0.05823 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531804.0 ave 531804 max 531804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531804 Ave neighs/atom = 132.95100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13861.042 -13861.042 -14017.326 -14017.326 302.34298 302.34298 47846.554 47846.554 -128.24582 -128.24582 3000 -13857.838 -13857.838 -14008.502 -14008.502 291.46978 291.46978 47844.767 47844.767 535.74153 535.74153 Loop time of 231.518 on 1 procs for 1000 steps with 4000 atoms Performance: 0.373 ns/day, 64.311 hours/ns, 4.319 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.11 | 231.11 | 231.11 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097712 | 0.097712 | 0.097712 | 0.0 | 0.04 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.29604 | 0.29604 | 0.29604 | 0.0 | 0.13 Other | | 0.01795 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533188.0 ave 533188 max 533188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533188 Ave neighs/atom = 133.29700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13857.838 -13857.838 -14008.502 -14008.502 291.46978 291.46978 47844.767 47844.767 535.74153 535.74153 4000 -13860.83 -13860.83 -14011.189 -14011.189 290.87853 290.87853 47871.054 47871.054 -474.51469 -474.51469 Loop time of 232.293 on 1 procs for 1000 steps with 4000 atoms Performance: 0.372 ns/day, 64.526 hours/ns, 4.305 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.89 | 231.89 | 231.89 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078825 | 0.078825 | 0.078825 | 0.0 | 0.03 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.28603 | 0.28603 | 0.28603 | 0.0 | 0.12 Other | | 0.03807 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532226.0 ave 532226 max 532226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532226 Ave neighs/atom = 133.05650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13860.83 -13860.83 -14011.189 -14011.189 290.87853 290.87853 47871.054 47871.054 -474.51469 -474.51469 5000 -13857.056 -13857.056 -14011.216 -14011.216 298.23254 298.23254 47821.109 47821.109 1099.3474 1099.3474 Loop time of 232.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.371 ns/day, 64.664 hours/ns, 4.296 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.38 | 232.38 | 232.38 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080418 | 0.080418 | 0.080418 | 0.0 | 0.03 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.30717 | 0.30717 | 0.30717 | 0.0 | 0.13 Other | | 0.01843 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532616.0 ave 532616 max 532616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532616 Ave neighs/atom = 133.15400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 295.481835008646, Press = 208.623046759997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13857.056 -13857.056 -14011.216 -14011.216 298.23254 298.23254 47821.109 47821.109 1099.3474 1099.3474 6000 -13860.434 -13860.434 -14010.502 -14010.502 290.31725 290.31725 47923.04 47923.04 -1870.3693 -1870.3693 Loop time of 232.833 on 1 procs for 1000 steps with 4000 atoms Performance: 0.371 ns/day, 64.676 hours/ns, 4.295 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.3 | 232.3 | 232.3 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059843 | 0.059843 | 0.059843 | 0.0 | 0.03 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.39869 | 0.39869 | 0.39869 | 0.0 | 0.17 Other | | 0.07828 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532780.0 ave 532780 max 532780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532780 Ave neighs/atom = 133.19500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.615449764755, Press = -32.3000761182308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13860.434 -13860.434 -14010.502 -14010.502 290.31725 290.31725 47923.04 47923.04 -1870.3693 -1870.3693 7000 -13859.218 -13859.218 -14011.08 -14011.08 293.78647 293.78647 47785.286 47785.286 2006.1272 2006.1272 Loop time of 231.743 on 1 procs for 1000 steps with 4000 atoms Performance: 0.373 ns/day, 64.373 hours/ns, 4.315 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.18 | 231.18 | 231.18 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087152 | 0.087152 | 0.087152 | 0.0 | 0.04 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.4218 | 0.4218 | 0.4218 | 0.0 | 0.18 Other | | 0.05791 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532140.0 ave 532140 max 532140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532140 Ave neighs/atom = 133.03500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.193965048288, Press = 19.8017944737143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13859.218 -13859.218 -14011.08 -14011.08 293.78647 293.78647 47785.286 47785.286 2006.1272 2006.1272 8000 -13856.71 -13856.71 -14009.493 -14009.493 295.56961 295.56961 47899.769 47899.769 -1116.363 -1116.363 Loop time of 209.435 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.176 hours/ns, 4.775 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.06 | 209.06 | 209.06 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087211 | 0.087211 | 0.087211 | 0.0 | 0.04 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.26027 | 0.26027 | 0.26027 | 0.0 | 0.12 Other | | 0.02541 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532868.0 ave 532868 max 532868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532868 Ave neighs/atom = 133.21700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.168084477361, Press = -3.6375947098315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13856.71 -13856.71 -14009.493 -14009.493 295.56961 295.56961 47899.769 47899.769 -1116.363 -1116.363 9000 -13862.315 -13862.315 -14011.623 -14011.623 288.8467 288.8467 47826.962 47826.962 758.13633 758.13633 Loop time of 206.888 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.469 hours/ns, 4.834 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.4 | 206.4 | 206.4 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097478 | 0.097478 | 0.097478 | 0.0 | 0.05 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.36933 | 0.36933 | 0.36933 | 0.0 | 0.18 Other | | 0.01792 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532290.0 ave 532290 max 532290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532290 Ave neighs/atom = 133.07250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.50735475247, Press = 7.10388952244586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13862.315 -13862.315 -14011.623 -14011.623 288.8467 288.8467 47826.962 47826.962 758.13633 758.13633 10000 -13857.232 -13857.232 -14008.766 -14008.766 293.1535 293.1535 47876.006 47876.006 -326.41554 -326.41554 Loop time of 211.057 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.627 hours/ns, 4.738 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.61 | 210.61 | 210.61 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057103 | 0.057103 | 0.057103 | 0.0 | 0.03 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.35417 | 0.35417 | 0.35417 | 0.0 | 0.17 Other | | 0.03793 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847.00 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532888.0 ave 532888 max 532888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532888 Ave neighs/atom = 133.22200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.393538231926, Press = -2.86592095869336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13857.232 -13857.232 -14008.766 -14008.766 293.1535 293.1535 47876.006 47876.006 -326.41554 -326.41554 11000 -13861.762 -13861.762 -14010.754 -14010.754 288.23626 288.23626 47840.953 47840.953 408.43911 408.43911 Loop time of 201.132 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.870 hours/ns, 4.972 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.85 | 200.85 | 200.85 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03755 | 0.03755 | 0.03755 | 0.0 | 0.02 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.22976 | 0.22976 | 0.22976 | 0.0 | 0.11 Other | | 0.01797 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532394.0 ave 532394 max 532394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532394 Ave neighs/atom = 133.09850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.053489628661, Press = 5.40882493275608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13861.762 -13861.762 -14010.754 -14010.754 288.23626 288.23626 47840.953 47840.953 408.43911 408.43911 12000 -13859.681 -13859.681 -14009.962 -14009.962 290.72869 290.72869 47870.415 47870.415 -346.7697 -346.7697 Loop time of 210.424 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.451 hours/ns, 4.752 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.07 | 210.07 | 210.07 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057403 | 0.057403 | 0.057403 | 0.0 | 0.03 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.28078 | 0.28078 | 0.28078 | 0.0 | 0.13 Other | | 0.01839 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532762.0 ave 532762 max 532762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532762 Ave neighs/atom = 133.19050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.962924683829, Press = -7.34461208873136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13859.681 -13859.681 -14009.962 -14009.962 290.72869 290.72869 47870.415 47870.415 -346.7697 -346.7697 13000 -13858.455 -13858.455 -14008.254 -14008.254 289.79564 289.79564 47859.489 47859.489 145.82843 145.82843 Loop time of 208.434 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.898 hours/ns, 4.798 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.08 | 208.08 | 208.08 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058256 | 0.058256 | 0.058256 | 0.0 | 0.03 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.27907 | 0.27907 | 0.27907 | 0.0 | 0.13 Other | | 0.01789 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532452.0 ave 532452 max 532452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532452 Ave neighs/atom = 133.11300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.897083498852, Press = 11.1083566892854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13858.455 -13858.455 -14008.254 -14008.254 289.79564 289.79564 47859.489 47859.489 145.82843 145.82843 14000 -13864.035 -13864.035 -14014.619 -14014.619 291.31433 291.31433 47832.151 47832.151 327.66776 327.66776 Loop time of 195.162 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.212 hours/ns, 5.124 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.83 | 194.83 | 194.83 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097354 | 0.097354 | 0.097354 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.22028 | 0.22028 | 0.22028 | 0.0 | 0.11 Other | | 0.01779 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532330.0 ave 532330 max 532330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532330 Ave neighs/atom = 133.08250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.811971027379, Press = -3.67557658105753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13864.035 -13864.035 -14014.619 -14014.619 291.31433 291.31433 47832.151 47832.151 327.66776 327.66776 15000 -13856.56 -13856.56 -14007.282 -14007.282 291.58254 291.58254 47884.557 47884.557 -460.16628 -460.16628 Loop time of 203.011 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.392 hours/ns, 4.926 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.6 | 202.6 | 202.6 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057258 | 0.057258 | 0.057258 | 0.0 | 0.03 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.31998 | 0.31998 | 0.31998 | 0.0 | 0.16 Other | | 0.03779 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532972.0 ave 532972 max 532972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532972 Ave neighs/atom = 133.24300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.706901287312, Press = 4.05837306595264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13856.56 -13856.56 -14007.282 -14007.282 291.58254 291.58254 47884.557 47884.557 -460.16628 -460.16628 16000 -13860.032 -13860.032 -14012.85 -14012.85 295.63736 295.63736 47832.729 47832.729 570.20891 570.20891 Loop time of 192.604 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.501 hours/ns, 5.192 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.24 | 192.24 | 192.24 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05737 | 0.05737 | 0.05737 | 0.0 | 0.03 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.28906 | 0.28906 | 0.28906 | 0.0 | 0.15 Other | | 0.01801 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532278.0 ave 532278 max 532278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532278 Ave neighs/atom = 133.06950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.706800393117, Press = -1.52686372953114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13860.032 -13860.032 -14012.85 -14012.85 295.63736 295.63736 47832.729 47832.729 570.20891 570.20891 17000 -13859.915 -13859.915 -14011.184 -14011.184 292.63923 292.63923 47893.602 47893.602 -1132.2282 -1132.2282 Loop time of 196.484 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.579 hours/ns, 5.089 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.16 | 196.16 | 196.16 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057417 | 0.057417 | 0.057417 | 0.0 | 0.03 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.23935 | 0.23935 | 0.23935 | 0.0 | 0.12 Other | | 0.02802 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532848.0 ave 532848 max 532848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532848 Ave neighs/atom = 133.21200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.547484261305, Press = 2.3322161770672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13859.915 -13859.915 -14011.184 -14011.184 292.63923 292.63923 47893.602 47893.602 -1132.2282 -1132.2282 18000 -13861.768 -13861.768 -14013.311 -14013.311 293.16955 293.16955 47757.41 47757.41 2589.0046 2589.0046 Loop time of 181.139 on 1 procs for 1000 steps with 4000 atoms Performance: 0.477 ns/day, 50.316 hours/ns, 5.521 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.75 | 180.75 | 180.75 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097392 | 0.097392 | 0.097392 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.27014 | 0.27014 | 0.27014 | 0.0 | 0.15 Other | | 0.01839 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532258.0 ave 532258 max 532258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532258 Ave neighs/atom = 133.06450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.582442525405, Press = -0.75016210796535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13861.768 -13861.768 -14013.311 -14013.311 293.16955 293.16955 47757.41 47757.41 2589.0046 2589.0046 19000 -13857.926 -13857.926 -14007.201 -14007.201 288.78372 288.78372 47941.466 47941.466 -2151.2622 -2151.2622 Loop time of 174.72 on 1 procs for 1000 steps with 4000 atoms Performance: 0.495 ns/day, 48.533 hours/ns, 5.723 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.37 | 174.37 | 174.37 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037196 | 0.037196 | 0.037196 | 0.0 | 0.02 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.29121 | 0.29121 | 0.29121 | 0.0 | 0.17 Other | | 0.01792 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532898.0 ave 532898 max 532898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532898 Ave neighs/atom = 133.22450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.718627451315, Press = 1.465937691295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13857.926 -13857.926 -14007.201 -14007.201 288.78372 288.78372 47941.466 47941.466 -2151.2622 -2151.2622 20000 -13860.902 -13860.902 -14013.346 -14013.346 294.91435 294.91435 47790.444 47790.444 1719.753 1719.753 Loop time of 168.921 on 1 procs for 1000 steps with 4000 atoms Performance: 0.511 ns/day, 46.923 hours/ns, 5.920 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.62 | 168.62 | 168.62 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056838 | 0.056838 | 0.056838 | 0.0 | 0.03 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.22541 | 0.22541 | 0.22541 | 0.0 | 0.13 Other | | 0.01899 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531850.0 ave 531850 max 531850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531850 Ave neighs/atom = 132.96250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.717562482179, Press = 1.33952082953832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13860.902 -13860.902 -14013.346 -14013.346 294.91435 294.91435 47790.444 47790.444 1719.753 1719.753 21000 -13859.529 -13859.529 -14008.676 -14008.676 288.53615 288.53615 47895.678 47895.678 -973.46195 -973.46195 Loop time of 175.842 on 1 procs for 1000 steps with 4000 atoms Performance: 0.491 ns/day, 48.845 hours/ns, 5.687 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.49 | 175.49 | 175.49 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037334 | 0.037334 | 0.037334 | 0.0 | 0.02 Output | 5.73e-05 | 5.73e-05 | 5.73e-05 | 0.0 | 0.00 Modify | 0.29225 | 0.29225 | 0.29225 | 0.0 | 0.17 Other | | 0.01829 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532766.0 ave 532766 max 532766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532766 Ave neighs/atom = 133.19150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.710368350275, Press = -0.713063525937639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13859.529 -13859.529 -14008.676 -14008.676 288.53615 288.53615 47895.678 47895.678 -973.46195 -973.46195 22000 -13863.186 -13863.186 -14013.364 -14013.364 290.52994 290.52994 47818.009 47818.009 833.91176 833.91176 Loop time of 173.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.497 ns/day, 48.284 hours/ns, 5.753 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.51 | 173.51 | 173.51 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037457 | 0.037457 | 0.037457 | 0.0 | 0.02 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.22012 | 0.22012 | 0.22012 | 0.0 | 0.13 Other | | 0.0582 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532356.0 ave 532356 max 532356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532356 Ave neighs/atom = 133.08900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.741561102231, Press = 2.46593453529052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13863.186 -13863.186 -14013.364 -14013.364 290.52994 290.52994 47818.009 47818.009 833.91176 833.91176 23000 -13855.99 -13855.99 -14007.048 -14007.048 292.23283 292.23283 47896.002 47896.002 -829.94812 -829.94812 Loop time of 167.715 on 1 procs for 1000 steps with 4000 atoms Performance: 0.515 ns/day, 46.588 hours/ns, 5.962 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.36 | 167.36 | 167.36 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057253 | 0.057253 | 0.057253 | 0.0 | 0.03 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.28007 | 0.28007 | 0.28007 | 0.0 | 0.17 Other | | 0.01804 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532884.0 ave 532884 max 532884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532884 Ave neighs/atom = 133.22100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.731064759926, Press = -0.842396163075858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13855.99 -13855.99 -14007.048 -14007.048 292.23283 292.23283 47896.002 47896.002 -829.94812 -829.94812 24000 -13860.439 -13860.439 -14010.967 -14010.967 291.20757 291.20757 47800.499 47800.499 1501.4166 1501.4166 Loop time of 172.822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.500 ns/day, 48.006 hours/ns, 5.786 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.42 | 172.42 | 172.42 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056885 | 0.056885 | 0.056885 | 0.0 | 0.03 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.30608 | 0.30608 | 0.30608 | 0.0 | 0.18 Other | | 0.03932 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532030.0 ave 532030 max 532030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532030 Ave neighs/atom = 133.00750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.746522083234, Press = 3.73465633469199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13860.439 -13860.439 -14010.967 -14010.967 291.20757 291.20757 47800.499 47800.499 1501.4166 1501.4166 25000 -13861.981 -13861.981 -14012.003 -14012.003 290.22621 290.22621 47896.825 47896.825 -1263.2029 -1263.2029 Loop time of 175.944 on 1 procs for 1000 steps with 4000 atoms Performance: 0.491 ns/day, 48.873 hours/ns, 5.684 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.6 | 175.6 | 175.6 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056652 | 0.056652 | 0.056652 | 0.0 | 0.03 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.27223 | 0.27223 | 0.27223 | 0.0 | 0.15 Other | | 0.01768 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532822.0 ave 532822 max 532822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532822 Ave neighs/atom = 133.20550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.801282125346, Press = -2.33394159504687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13861.981 -13861.981 -14012.003 -14012.003 290.22621 290.22621 47896.825 47896.825 -1263.2029 -1263.2029 26000 -13857.63 -13857.63 -14009.556 -14009.556 293.91121 293.91121 47836.652 47836.652 696.86126 696.86126 Loop time of 164.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.526 ns/day, 45.649 hours/ns, 6.085 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164 | 164 | 164 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057248 | 0.057248 | 0.057248 | 0.0 | 0.03 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.25855 | 0.25855 | 0.25855 | 0.0 | 0.16 Other | | 0.01781 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532508.0 ave 532508 max 532508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532508 Ave neighs/atom = 133.12700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.85530904468, Press = 2.52052478375679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13857.63 -13857.63 -14009.556 -14009.556 293.91121 293.91121 47836.652 47836.652 696.86126 696.86126 27000 -13856.557 -13856.557 -14008.969 -14008.969 294.85045 294.85045 47865.601 47865.601 -85.727325 -85.727325 Loop time of 171.459 on 1 procs for 1000 steps with 4000 atoms Performance: 0.504 ns/day, 47.628 hours/ns, 5.832 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.14 | 171.14 | 171.14 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07866 | 0.07866 | 0.07866 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.22203 | 0.22203 | 0.22203 | 0.0 | 0.13 Other | | 0.01823 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532476.0 ave 532476 max 532476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532476 Ave neighs/atom = 133.11900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.916653790251, Press = -0.83594759378887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13856.557 -13856.557 -14008.969 -14008.969 294.85045 294.85045 47865.601 47865.601 -85.727325 -85.727325 28000 -13861.361 -13861.361 -14011.645 -14011.645 290.73517 290.73517 47852.829 47852.829 -33.883692 -33.883692 Loop time of 163.244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.529 ns/day, 45.346 hours/ns, 6.126 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.99 | 162.99 | 162.99 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039721 | 0.039721 | 0.039721 | 0.0 | 0.02 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.19879 | 0.19879 | 0.19879 | 0.0 | 0.12 Other | | 0.01784 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532220.0 ave 532220 max 532220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532220 Ave neighs/atom = 133.05500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.951238658833, Press = 1.5803917096828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13861.361 -13861.361 -14011.645 -14011.645 290.73517 290.73517 47852.829 47852.829 -33.883692 -33.883692 29000 -13857.532 -13857.532 -14011.333 -14011.333 297.53752 297.53752 47852.265 47852.265 107.86062 107.86062 Loop time of 159.322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.542 ns/day, 44.256 hours/ns, 6.277 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.01 | 159.01 | 159.01 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057114 | 0.057114 | 0.057114 | 0.0 | 0.04 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.23965 | 0.23965 | 0.23965 | 0.0 | 0.15 Other | | 0.01795 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532536.0 ave 532536 max 532536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532536 Ave neighs/atom = 133.13400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.906999610711, Press = -0.920346637342194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13857.532 -13857.532 -14011.333 -14011.333 297.53752 297.53752 47852.265 47852.265 107.86062 107.86062 30000 -13865.905 -13865.905 -14014.14 -14014.14 286.77129 286.77129 47870.569 47870.569 -778.99947 -778.99947 Loop time of 162.283 on 1 procs for 1000 steps with 4000 atoms Performance: 0.532 ns/day, 45.079 hours/ns, 6.162 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.01 | 162.01 | 162.01 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077205 | 0.077205 | 0.077205 | 0.0 | 0.05 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.17984 | 0.17984 | 0.17984 | 0.0 | 0.11 Other | | 0.01811 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532510.0 ave 532510 max 532510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532510 Ave neighs/atom = 133.12750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.847672040603, Press = 2.81830684376538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13865.905 -13865.905 -14014.14 -14014.14 286.77129 286.77129 47870.569 47870.569 -778.99947 -778.99947 31000 -13858.558 -13858.558 -14009.165 -14009.165 291.35915 291.35915 47777.176 47777.176 2387.0069 2387.0069 Loop time of 163.963 on 1 procs for 1000 steps with 4000 atoms Performance: 0.527 ns/day, 45.545 hours/ns, 6.099 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.71 | 163.71 | 163.71 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037419 | 0.037419 | 0.037419 | 0.0 | 0.02 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.20154 | 0.20154 | 0.20154 | 0.0 | 0.12 Other | | 0.01801 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532612.0 ave 532612 max 532612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532612 Ave neighs/atom = 133.15300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.839749139223, Press = -2.93680266681794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13858.558 -13858.558 -14009.165 -14009.165 291.35915 291.35915 47777.176 47777.176 2387.0069 2387.0069 32000 -13857.183 -13857.183 -14008.579 -14008.579 292.88721 292.88721 47899.267 47899.267 -1053.4954 -1053.4954 Loop time of 166.239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.520 ns/day, 46.178 hours/ns, 6.015 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.92 | 165.92 | 165.92 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077301 | 0.077301 | 0.077301 | 0.0 | 0.05 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.22277 | 0.22277 | 0.22277 | 0.0 | 0.13 Other | | 0.01803 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532792.0 ave 532792 max 532792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532792 Ave neighs/atom = 133.19800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.844320545064, Press = 1.82161208283492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13857.183 -13857.183 -14008.579 -14008.579 292.88721 292.88721 47899.267 47899.267 -1053.4954 -1053.4954 33000 -13857.098 -13857.098 -14010.397 -14010.397 296.56583 296.56583 47829.361 47829.361 844.56183 844.56183 Loop time of 161.252 on 1 procs for 1000 steps with 4000 atoms Performance: 0.536 ns/day, 44.792 hours/ns, 6.201 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.95 | 160.95 | 160.95 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077211 | 0.077211 | 0.077211 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.21087 | 0.21087 | 0.21087 | 0.0 | 0.13 Other | | 0.01795 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532138.0 ave 532138 max 532138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532138 Ave neighs/atom = 133.03450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.940215254605, Press = -0.222617729066415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13857.098 -13857.098 -14010.397 -14010.397 296.56583 296.56583 47829.361 47829.361 844.56183 844.56183 34000 -13857.493 -13857.493 -14010.501 -14010.501 296.00435 296.00435 47887.934 47887.934 -827.84096 -827.84096 Loop time of 161.867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.534 ns/day, 44.963 hours/ns, 6.178 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.56 | 161.56 | 161.56 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037018 | 0.037018 | 0.037018 | 0.0 | 0.02 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.25011 | 0.25011 | 0.25011 | 0.0 | 0.15 Other | | 0.01792 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532738.0 ave 532738 max 532738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532738 Ave neighs/atom = 133.18450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.941058948244, Press = 1.44188144594077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13857.493 -13857.493 -14010.501 -14010.501 296.00435 296.00435 47887.934 47887.934 -827.84096 -827.84096 35000 -13861.592 -13861.592 -14009.431 -14009.431 286.00483 286.00483 47794.99 47794.99 1848.5332 1848.5332 Loop time of 161.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.535 ns/day, 44.894 hours/ns, 6.187 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.24 | 161.24 | 161.24 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076902 | 0.076902 | 0.076902 | 0.0 | 0.05 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.25748 | 0.25748 | 0.25748 | 0.0 | 0.16 Other | | 0.04811 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532278.0 ave 532278 max 532278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532278 Ave neighs/atom = 133.06950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.885333107964, Press = 0.0422718148159947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13861.592 -13861.592 -14009.431 -14009.431 286.00483 286.00483 47794.99 47794.99 1848.5332 1848.5332 36000 -13859.225 -13859.225 -14011.52 -14011.52 294.6257 294.6257 47941.44 47941.44 -2464.8071 -2464.8071 Loop time of 157.497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.549 ns/day, 43.749 hours/ns, 6.349 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.15 | 157.15 | 157.15 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077312 | 0.077312 | 0.077312 | 0.0 | 0.05 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.23255 | 0.23255 | 0.23255 | 0.0 | 0.15 Other | | 0.03807 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532962.0 ave 532962 max 532962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532962 Ave neighs/atom = 133.24050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.905808239085, Press = 0.908490704111634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13859.225 -13859.225 -14011.52 -14011.52 294.6257 294.6257 47941.44 47941.44 -2464.8071 -2464.8071 37000 -13855.454 -13855.454 -14007.407 -14007.407 293.96314 293.96314 47807.484 47807.484 1807.4416 1807.4416 Loop time of 160.968 on 1 procs for 1000 steps with 4000 atoms Performance: 0.537 ns/day, 44.713 hours/ns, 6.212 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.71 | 160.71 | 160.71 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037143 | 0.037143 | 0.037143 | 0.0 | 0.02 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.18011 | 0.18011 | 0.18011 | 0.0 | 0.11 Other | | 0.03835 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532118.0 ave 532118 max 532118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532118 Ave neighs/atom = 133.02950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.883211809465, Press = 0.607106589106238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13855.454 -13855.454 -14007.407 -14007.407 293.96314 293.96314 47807.484 47807.484 1807.4416 1807.4416 38000 -13861.645 -13861.645 -14011.698 -14011.698 290.28679 290.28679 47871.601 47871.601 -520.99746 -520.99746 Loop time of 163.424 on 1 procs for 1000 steps with 4000 atoms Performance: 0.529 ns/day, 45.395 hours/ns, 6.119 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.14 | 163.14 | 163.14 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056945 | 0.056945 | 0.056945 | 0.0 | 0.03 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.20934 | 0.20934 | 0.20934 | 0.0 | 0.13 Other | | 0.0179 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532624.0 ave 532624 max 532624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532624 Ave neighs/atom = 133.15600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.884468989205, Press = 0.558280500995154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13861.645 -13861.645 -14011.698 -14011.698 290.28679 290.28679 47871.601 47871.601 -520.99746 -520.99746 39000 -13860.92 -13860.92 -14011.24 -14011.24 290.80466 290.80466 47825.748 47825.748 846.51271 846.51271 Loop time of 162.095 on 1 procs for 1000 steps with 4000 atoms Performance: 0.533 ns/day, 45.026 hours/ns, 6.169 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.78 | 161.78 | 161.78 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097251 | 0.097251 | 0.097251 | 0.0 | 0.06 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.17913 | 0.17913 | 0.17913 | 0.0 | 0.11 Other | | 0.03797 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532442.0 ave 532442 max 532442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532442 Ave neighs/atom = 133.11050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.924037857926, Press = 0.522330591338407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13860.92 -13860.92 -14011.24 -14011.24 290.80466 290.80466 47825.748 47825.748 846.51271 846.51271 40000 -13855.947 -13855.947 -14007.253 -14007.253 292.71063 292.71063 47903.502 47903.502 -1010.4096 -1010.4096 Loop time of 160.898 on 1 procs for 1000 steps with 4000 atoms Performance: 0.537 ns/day, 44.694 hours/ns, 6.215 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.57 | 160.57 | 160.57 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056124 | 0.056124 | 0.056124 | 0.0 | 0.03 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.25231 | 0.25231 | 0.25231 | 0.0 | 0.16 Other | | 0.01782 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532748.0 ave 532748 max 532748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532748 Ave neighs/atom = 133.18700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.953930231208, Press = 0.346409745390884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13855.947 -13855.947 -14007.253 -14007.253 292.71063 292.71063 47903.502 47903.502 -1010.4096 -1010.4096 41000 -13862.977 -13862.977 -14014.327 -14014.327 292.79639 292.79639 47764.892 47764.892 2308.6618 2308.6618 Loop time of 168.177 on 1 procs for 1000 steps with 4000 atoms Performance: 0.514 ns/day, 46.716 hours/ns, 5.946 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.9 | 167.9 | 167.9 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037342 | 0.037342 | 0.037342 | 0.0 | 0.02 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.21908 | 0.21908 | 0.21908 | 0.0 | 0.13 Other | | 0.01801 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532040.0 ave 532040 max 532040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532040 Ave neighs/atom = 133.01000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.939799284126, Press = 0.932293530896774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13862.977 -13862.977 -14014.327 -14014.327 292.79639 292.79639 47764.892 47764.892 2308.6618 2308.6618 42000 -13857.411 -13857.411 -14011.233 -14011.233 297.57859 297.57859 47983.111 47983.111 -3565.8032 -3565.8032 Loop time of 160.387 on 1 procs for 1000 steps with 4000 atoms Performance: 0.539 ns/day, 44.552 hours/ns, 6.235 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.11 | 160.11 | 160.11 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037193 | 0.037193 | 0.037193 | 0.0 | 0.02 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.21936 | 0.21936 | 0.21936 | 0.0 | 0.14 Other | | 0.01916 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533020.0 ave 533020 max 533020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533020 Ave neighs/atom = 133.25500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.920677344329, Press = -0.565475372083354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13857.411 -13857.411 -14011.233 -14011.233 297.57859 297.57859 47983.111 47983.111 -3565.8032 -3565.8032 43000 -13853.041 -13853.041 -14008.803 -14008.803 301.3323 301.3323 47825.768 47825.768 1170.5913 1170.5913 Loop time of 163.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.528 ns/day, 45.428 hours/ns, 6.115 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.25 | 163.25 | 163.25 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076884 | 0.076884 | 0.076884 | 0.0 | 0.05 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.19963 | 0.19963 | 0.19963 | 0.0 | 0.12 Other | | 0.01794 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532108.0 ave 532108 max 532108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532108 Ave neighs/atom = 133.02700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.937836447512, Press = 1.34465011287449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13853.041 -13853.041 -14008.803 -14008.803 301.3323 301.3323 47825.768 47825.768 1170.5913 1170.5913 44000 -13861.305 -13861.305 -14011.55 -14011.55 290.65862 290.65862 47891.193 47891.193 -1070.388 -1070.388 Loop time of 155.567 on 1 procs for 1000 steps with 4000 atoms Performance: 0.555 ns/day, 43.213 hours/ns, 6.428 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.23 | 155.23 | 155.23 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037199 | 0.037199 | 0.037199 | 0.0 | 0.02 Output | 5.76e-05 | 5.76e-05 | 5.76e-05 | 0.0 | 0.00 Modify | 0.26074 | 0.26074 | 0.26074 | 0.0 | 0.17 Other | | 0.03796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532598.0 ave 532598 max 532598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532598 Ave neighs/atom = 133.14950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 47857.7089555006 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0