# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.075408697128296*${_u_distance} variable latticeconst_converted equal 4.075408697128296*1 lattice fcc ${latticeconst_converted} lattice fcc 4.0754086971283 Lattice spacing in x,y,z = 4.07541 4.07541 4.07541 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.7541 40.7541 40.7541) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000738859 secs variable mass_converted equal 107.8682*${_u_mass} variable mass_converted equal 107.8682*1 kim_interactions Ag #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ag__MO_861893969202_004 pair_coeff * * Ag #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 107.8682 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67688.2839308043 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67688.2839308043/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67688.2839308043/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67688.2839308043/(1*1*${_u_distance}) variable V0_metal equal 67688.2839308043/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67688.2839308043*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67688.2839308043 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 10.667 ghost atom cutoff = 10.667 binsize = 5.33348, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.667 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11727.993 -11727.993 -11900.202 -11900.202 333.15 333.15 67688.284 67688.284 2717.4403 2717.4403 1000 -11540.71 -11540.71 -11720.675 -11720.675 348.15409 348.15409 68585.285 68585.285 504.35795 504.35795 Loop time of 49.1301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.759 ns/day, 13.647 hours/ns, 20.354 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 | 48.589 | 48.589 | 48.589 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15594 | 0.15594 | 0.15594 | 0.0 | 0.32 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.33783 | 0.33783 | 0.33783 | 0.0 | 0.69 Other | | 0.04769 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11540.71 -11540.71 -11720.675 -11720.675 348.15409 348.15409 68585.285 68585.285 504.35795 504.35795 2000 -11557.362 -11557.362 -11732.155 -11732.155 338.14778 338.14778 68634.021 68634.021 -904.96273 -904.96273 Loop time of 41.4952 on 1 procs for 1000 steps with 4000 atoms Performance: 2.082 ns/day, 11.526 hours/ns, 24.099 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.052 | 41.052 | 41.052 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13469 | 0.13469 | 0.13469 | 0.0 | 0.32 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.27673 | 0.27673 | 0.27673 | 0.0 | 0.67 Other | | 0.03163 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27527e+06 ave 1.27527e+06 max 1.27527e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275270 Ave neighs/atom = 318.817 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11557.362 -11557.362 -11732.155 -11732.155 338.14778 338.14778 68634.021 68634.021 -904.96273 -904.96273 3000 -11549.209 -11549.209 -11723.846 -11723.846 337.84712 337.84712 68591.743 68591.743 187.07877 187.07877 Loop time of 53.5427 on 1 procs for 1000 steps with 4000 atoms Performance: 1.614 ns/day, 14.873 hours/ns, 18.677 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.969 | 52.969 | 52.969 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.23 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.38621 | 0.38621 | 0.38621 | 0.0 | 0.72 Other | | 0.06596 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27576e+06 ave 1.27576e+06 max 1.27576e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275758 Ave neighs/atom = 318.94 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11549.209 -11549.209 -11723.846 -11723.846 337.84712 337.84712 68591.743 68591.743 187.07877 187.07877 4000 -11552.093 -11552.093 -11722.382 -11722.382 329.43674 329.43674 68584.93 68584.93 242.91744 242.91744 Loop time of 43.104 on 1 procs for 1000 steps with 4000 atoms Performance: 2.004 ns/day, 11.973 hours/ns, 23.200 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.656 | 42.656 | 42.656 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13812 | 0.13812 | 0.13812 | 0.0 | 0.32 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.2804 | 0.2804 | 0.2804 | 0.0 | 0.65 Other | | 0.02952 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27486e+06 ave 1.27486e+06 max 1.27486e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274858 Ave neighs/atom = 318.714 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11552.093 -11552.093 -11722.382 -11722.382 329.43674 329.43674 68584.93 68584.93 242.91744 242.91744 5000 -11553.727 -11553.727 -11724.493 -11724.493 330.35809 330.35809 68670.531 68670.531 -1065.4384 -1065.4384 Loop time of 42.6583 on 1 procs for 1000 steps with 4000 atoms Performance: 2.025 ns/day, 11.850 hours/ns, 23.442 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.207 | 42.207 | 42.207 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13709 | 0.13709 | 0.13709 | 0.0 | 0.32 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28512 | 0.28512 | 0.28512 | 0.0 | 0.67 Other | | 0.02944 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27493e+06 ave 1.27493e+06 max 1.27493e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274930 Ave neighs/atom = 318.733 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 335.096422250916, Press = -126.674885566233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11553.727 -11553.727 -11724.493 -11724.493 330.35809 330.35809 68670.531 68670.531 -1065.4384 -1065.4384 6000 -11551.705 -11551.705 -11724.384 -11724.384 334.05996 334.05996 68550.315 68550.315 742.17611 742.17611 Loop time of 39.2498 on 1 procs for 1000 steps with 4000 atoms Performance: 2.201 ns/day, 10.903 hours/ns, 25.478 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.844 | 38.844 | 38.844 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11898 | 0.11898 | 0.11898 | 0.0 | 0.30 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25728 | 0.25728 | 0.25728 | 0.0 | 0.66 Other | | 0.02975 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27444e+06 ave 1.27444e+06 max 1.27444e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274440 Ave neighs/atom = 318.61 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.488728174105, Press = -24.755094791698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11551.705 -11551.705 -11724.384 -11724.384 334.05996 334.05996 68550.315 68550.315 742.17611 742.17611 7000 -11551.677 -11551.677 -11723.765 -11723.765 332.91455 332.91455 68548.801 68548.801 782.07695 782.07695 Loop time of 43.7568 on 1 procs for 1000 steps with 4000 atoms Performance: 1.975 ns/day, 12.155 hours/ns, 22.854 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.26 | 43.26 | 43.26 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12236 | 0.12236 | 0.12236 | 0.0 | 0.28 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.34057 | 0.34057 | 0.34057 | 0.0 | 0.78 Other | | 0.03348 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27574e+06 ave 1.27574e+06 max 1.27574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275736 Ave neighs/atom = 318.934 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.105850168604, Press = 8.84938512763239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11551.677 -11551.677 -11723.765 -11723.765 332.91455 332.91455 68548.801 68548.801 782.07695 782.07695 8000 -11552.368 -11552.368 -11723.601 -11723.601 331.26232 331.26232 68640.666 68640.666 -566.04069 -566.04069 Loop time of 39.1797 on 1 procs for 1000 steps with 4000 atoms Performance: 2.205 ns/day, 10.883 hours/ns, 25.523 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.742 | 38.742 | 38.742 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12794 | 0.12794 | 0.12794 | 0.0 | 0.33 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.28068 | 0.28068 | 0.28068 | 0.0 | 0.72 Other | | 0.02944 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2753e+06 ave 1.2753e+06 max 1.2753e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275304 Ave neighs/atom = 318.826 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.747060736601, Press = 8.05769370327404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11552.368 -11552.368 -11723.601 -11723.601 331.26232 331.26232 68640.666 68640.666 -566.04069 -566.04069 9000 -11552.501 -11552.501 -11721.936 -11721.936 327.78369 327.78369 68646.219 68646.219 -577.59696 -577.59696 Loop time of 40.7095 on 1 procs for 1000 steps with 4000 atoms Performance: 2.122 ns/day, 11.308 hours/ns, 24.564 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.312 | 40.312 | 40.312 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12848 | 0.12848 | 0.12848 | 0.0 | 0.32 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23829 | 0.23829 | 0.23829 | 0.0 | 0.59 Other | | 0.03042 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2749e+06 ave 1.2749e+06 max 1.2749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274900 Ave neighs/atom = 318.725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.710080367348, Press = -10.089174694655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11552.501 -11552.501 -11721.936 -11721.936 327.78369 327.78369 68646.219 68646.219 -577.59696 -577.59696 10000 -11552.42 -11552.42 -11724.366 -11724.366 332.64158 332.64158 68514.654 68514.654 1236.9816 1236.9816 Loop time of 44.2285 on 1 procs for 1000 steps with 4000 atoms Performance: 1.953 ns/day, 12.286 hours/ns, 22.610 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.724 | 43.724 | 43.724 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13213 | 0.13213 | 0.13213 | 0.0 | 0.30 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3285 | 0.3285 | 0.3285 | 0.0 | 0.74 Other | | 0.04366 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27484e+06 ave 1.27484e+06 max 1.27484e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274836 Ave neighs/atom = 318.709 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.35382630421, Press = -3.40474333724996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11552.42 -11552.42 -11724.366 -11724.366 332.64158 332.64158 68514.654 68514.654 1236.9816 1236.9816 11000 -11558.483 -11558.483 -11728.363 -11728.363 328.64477 328.64477 68546.728 68546.728 504.35439 504.35439 Loop time of 39.4301 on 1 procs for 1000 steps with 4000 atoms Performance: 2.191 ns/day, 10.953 hours/ns, 25.361 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.05 | 39.05 | 39.05 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10979 | 0.10979 | 0.10979 | 0.0 | 0.28 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23699 | 0.23699 | 0.23699 | 0.0 | 0.60 Other | | 0.03346 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27584e+06 ave 1.27584e+06 max 1.27584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275840 Ave neighs/atom = 318.96 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.362703312227, Press = 5.28881707890709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11558.483 -11558.483 -11728.363 -11728.363 328.64477 328.64477 68546.728 68546.728 504.35439 504.35439 12000 -11554.173 -11554.173 -11724.696 -11724.696 329.88834 329.88834 68674.374 68674.374 -1094.9633 -1094.9633 Loop time of 40.9711 on 1 procs for 1000 steps with 4000 atoms Performance: 2.109 ns/day, 11.381 hours/ns, 24.407 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.519 | 40.519 | 40.519 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1462 | 0.1462 | 0.1462 | 0.0 | 0.36 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.25557 | 0.25557 | 0.25557 | 0.0 | 0.62 Other | | 0.05008 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27553e+06 ave 1.27553e+06 max 1.27553e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275530 Ave neighs/atom = 318.882 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.344039308559, Press = 0.940913657143589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11554.173 -11554.173 -11724.696 -11724.696 329.88834 329.88834 68674.374 68674.374 -1094.9633 -1094.9633 13000 -11555.795 -11555.795 -11726.075 -11726.075 329.41752 329.41752 68599.747 68599.747 -136.12018 -136.12018 Loop time of 45.418 on 1 procs for 1000 steps with 4000 atoms Performance: 1.902 ns/day, 12.616 hours/ns, 22.018 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.911 | 44.911 | 44.911 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13802 | 0.13802 | 0.13802 | 0.0 | 0.30 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.32407 | 0.32407 | 0.32407 | 0.0 | 0.71 Other | | 0.04509 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27448e+06 ave 1.27448e+06 max 1.27448e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274480 Ave neighs/atom = 318.62 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.553094956756, Press = -2.47426904800246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11555.795 -11555.795 -11726.075 -11726.075 329.41752 329.41752 68599.747 68599.747 -136.12018 -136.12018 14000 -11548.152 -11548.152 -11719.706 -11719.706 331.88281 331.88281 68581.665 68581.665 503.39263 503.39263 Loop time of 42.6995 on 1 procs for 1000 steps with 4000 atoms Performance: 2.023 ns/day, 11.861 hours/ns, 23.419 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.257 | 42.257 | 42.257 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12553 | 0.12553 | 0.12553 | 0.0 | 0.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.27455 | 0.27455 | 0.27455 | 0.0 | 0.64 Other | | 0.04251 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2756e+06 ave 1.2756e+06 max 1.2756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275604 Ave neighs/atom = 318.901 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.73879621861, Press = 0.676902919453791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11548.152 -11548.152 -11719.706 -11719.706 331.88281 331.88281 68581.665 68581.665 503.39263 503.39263 15000 -11552.628 -11552.628 -11722.987 -11722.987 329.57141 329.57141 68590.433 68590.433 177.48046 177.48046 Loop time of 47.6522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.813 ns/day, 13.237 hours/ns, 20.985 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.162 | 47.162 | 47.162 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14216 | 0.14216 | 0.14216 | 0.0 | 0.30 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.2809 | 0.2809 | 0.2809 | 0.0 | 0.59 Other | | 0.06719 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27474e+06 ave 1.27474e+06 max 1.27474e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274742 Ave neighs/atom = 318.685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.857253321603, Press = -0.0970541027694324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11552.628 -11552.628 -11722.987 -11722.987 329.57141 329.57141 68590.433 68590.433 177.48046 177.48046 16000 -11557.757 -11557.757 -11726.602 -11726.602 326.64253 326.64253 68559.546 68559.546 389.43766 389.43766 Loop time of 45.8118 on 1 procs for 1000 steps with 4000 atoms Performance: 1.886 ns/day, 12.725 hours/ns, 21.828 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.345 | 45.345 | 45.345 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14422 | 0.14422 | 0.14422 | 0.0 | 0.31 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.29281 | 0.29281 | 0.29281 | 0.0 | 0.64 Other | | 0.02995 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27516e+06 ave 1.27516e+06 max 1.27516e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275160 Ave neighs/atom = 318.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.021605464126, Press = 1.09031388088516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11557.757 -11557.757 -11726.602 -11726.602 326.64253 326.64253 68559.546 68559.546 389.43766 389.43766 17000 -11549.607 -11549.607 -11723.686 -11723.686 336.76751 336.76751 68656.441 68656.441 -776.14542 -776.14542 Loop time of 42.0786 on 1 procs for 1000 steps with 4000 atoms Performance: 2.053 ns/day, 11.688 hours/ns, 23.765 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.652 | 41.652 | 41.652 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10592 | 0.10592 | 0.10592 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27718 | 0.27718 | 0.27718 | 0.0 | 0.66 Other | | 0.04318 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27552e+06 ave 1.27552e+06 max 1.27552e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275520 Ave neighs/atom = 318.88 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.949086547207, Press = 2.18866705940126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11549.607 -11549.607 -11723.686 -11723.686 336.76751 336.76751 68656.441 68656.441 -776.14542 -776.14542 18000 -11557.155 -11557.155 -11727.475 -11727.475 329.49433 329.49433 68656.389 68656.389 -1010.3159 -1010.3159 Loop time of 57.1436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.873 hours/ns, 17.500 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.428 | 56.428 | 56.428 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15981 | 0.15981 | 0.15981 | 0.0 | 0.28 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.52627 | 0.52627 | 0.52627 | 0.0 | 0.92 Other | | 0.02967 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2746e+06 ave 1.2746e+06 max 1.2746e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274596 Ave neighs/atom = 318.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.983462360352, Press = -2.94649631041717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11557.155 -11557.155 -11727.475 -11727.475 329.49433 329.49433 68656.389 68656.389 -1010.3159 -1010.3159 19000 -11551.74 -11551.74 -11724.431 -11724.431 334.08217 334.08217 68538.787 68538.787 878.92551 878.92551 Loop time of 45.3343 on 1 procs for 1000 steps with 4000 atoms Performance: 1.906 ns/day, 12.593 hours/ns, 22.058 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.823 | 44.823 | 44.823 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10028 | 0.10028 | 0.10028 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38085 | 0.38085 | 0.38085 | 0.0 | 0.84 Other | | 0.03008 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27523e+06 ave 1.27523e+06 max 1.27523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275228 Ave neighs/atom = 318.807 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.014146076025, Press = -1.38028850488084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11551.74 -11551.74 -11724.431 -11724.431 334.08217 334.08217 68538.787 68538.787 878.92551 878.92551 20000 -11550.375 -11550.375 -11721.064 -11721.064 330.21064 330.21064 68587.721 68587.721 328.65562 328.65562 Loop time of 42.6226 on 1 procs for 1000 steps with 4000 atoms Performance: 2.027 ns/day, 11.840 hours/ns, 23.462 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.162 | 42.162 | 42.162 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10227 | 0.10227 | 0.10227 | 0.0 | 0.24 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32564 | 0.32564 | 0.32564 | 0.0 | 0.76 Other | | 0.03241 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2757e+06 ave 1.2757e+06 max 1.2757e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275702 Ave neighs/atom = 318.925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.932729736412, Press = 0.868782522967796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11550.375 -11550.375 -11721.064 -11721.064 330.21064 330.21064 68587.721 68587.721 328.65562 328.65562 21000 -11555.635 -11555.635 -11727.119 -11727.119 331.74815 331.74815 68613.264 68613.264 -349.75954 -349.75954 Loop time of 41.4532 on 1 procs for 1000 steps with 4000 atoms Performance: 2.084 ns/day, 11.515 hours/ns, 24.124 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.983 | 40.983 | 40.983 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10548 | 0.10548 | 0.10548 | 0.0 | 0.25 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.30103 | 0.30103 | 0.30103 | 0.0 | 0.73 Other | | 0.06352 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27494e+06 ave 1.27494e+06 max 1.27494e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274938 Ave neighs/atom = 318.735 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.922930769042, Press = -0.521698712204687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11555.635 -11555.635 -11727.119 -11727.119 331.74815 331.74815 68613.264 68613.264 -349.75954 -349.75954 22000 -11550.74 -11550.74 -11723.601 -11723.601 334.41178 334.41178 68603.798 68603.798 14.755264 14.755264 Loop time of 42.1734 on 1 procs for 1000 steps with 4000 atoms Performance: 2.049 ns/day, 11.715 hours/ns, 23.712 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.788 | 41.788 | 41.788 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092735 | 0.092735 | 0.092735 | 0.0 | 0.22 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.25573 | 0.25573 | 0.25573 | 0.0 | 0.61 Other | | 0.03636 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27514e+06 ave 1.27514e+06 max 1.27514e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275136 Ave neighs/atom = 318.784 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.973405116132, Press = -0.310672637277328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11550.74 -11550.74 -11723.601 -11723.601 334.41178 334.41178 68603.798 68603.798 14.755264 14.755264 23000 -11554.766 -11554.766 -11724.464 -11724.464 328.29295 328.29295 68588.107 68588.107 126.56835 126.56835 Loop time of 40.7206 on 1 procs for 1000 steps with 4000 atoms Performance: 2.122 ns/day, 11.311 hours/ns, 24.558 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.269 | 40.269 | 40.269 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10743 | 0.10743 | 0.10743 | 0.0 | 0.26 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31416 | 0.31416 | 0.31416 | 0.0 | 0.77 Other | | 0.02991 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27527e+06 ave 1.27527e+06 max 1.27527e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275272 Ave neighs/atom = 318.818 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 68598.0545792288 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0