# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.518121123313904*${_u_distance} variable latticeconst_converted equal 3.518121123313904*1 lattice fcc ${latticeconst_converted} lattice fcc 3.5181211233139 Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.1812 35.1812 35.1812) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000370979 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43544.4051709683 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4051709683/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4051709683/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4051709683/(1*1*${_u_distance}) variable V0_metal equal 43544.4051709683/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43544.4051709683*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43544.4051709683 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17411.179 -17411.179 -17542.035 -17542.035 253.15 253.15 43544.405 43544.405 3209.8296 3209.8296 1000 -17275.696 -17275.696 -17406.302 -17406.302 252.6657 252.6657 43862.136 43862.136 -719.20834 -719.20834 Loop time of 60.0171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.440 ns/day, 16.671 hours/ns, 16.662 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.573 | 59.573 | 59.573 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070904 | 0.070904 | 0.070904 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.33211 | 0.33211 | 0.33211 | 0.0 | 0.55 Other | | 0.04072 | | | 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: 1.28e+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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17275.696 -17275.696 -17406.302 -17406.302 252.6657 252.6657 43862.136 43862.136 -719.20834 -719.20834 2000 -17282.473 -17282.473 -17411.594 -17411.594 249.79383 249.79383 43832.128 43832.128 -6.650013 -6.650013 Loop time of 67.0977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.638 hours/ns, 14.904 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.569 | 66.569 | 66.569 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12729 | 0.12729 | 0.12729 | 0.0 | 0.19 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.37876 | 0.37876 | 0.37876 | 0.0 | 0.56 Other | | 0.02267 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3286e+06 ave 1.3286e+06 max 1.3286e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328596 Ave neighs/atom = 332.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17282.473 -17282.473 -17411.594 -17411.594 249.79383 249.79383 43832.128 43832.128 -6.650013 -6.650013 3000 -17282.807 -17282.807 -17412.602 -17412.602 251.09746 251.09746 43796.965 43796.965 1242.2148 1242.2148 Loop time of 68.6351 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.065 hours/ns, 14.570 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.887 | 67.887 | 67.887 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22786 | 0.22786 | 0.22786 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47779 | 0.47779 | 0.47779 | 0.0 | 0.70 Other | | 0.04291 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32968e+06 ave 1.32968e+06 max 1.32968e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329678 Ave neighs/atom = 332.42 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17282.807 -17282.807 -17412.602 -17412.602 251.09746 251.09746 43796.965 43796.965 1242.2148 1242.2148 4000 -17279.48 -17279.48 -17407.542 -17407.542 247.7448 247.7448 43864.952 43864.952 -1021.1242 -1021.1242 Loop time of 68.0813 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.911 hours/ns, 14.688 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.588 | 67.588 | 67.588 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16835 | 0.16835 | 0.16835 | 0.0 | 0.25 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.30162 | 0.30162 | 0.30162 | 0.0 | 0.44 Other | | 0.02294 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33075e+06 ave 1.33075e+06 max 1.33075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330754 Ave neighs/atom = 332.688 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17279.48 -17279.48 -17407.542 -17407.542 247.7448 247.7448 43864.952 43864.952 -1021.1242 -1021.1242 5000 -17283.778 -17283.778 -17414.308 -17414.308 252.51775 252.51775 43831.94 43831.94 -61.321173 -61.321173 Loop time of 76.6 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.278 hours/ns, 13.055 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.009 | 76.009 | 76.009 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22797 | 0.22797 | 0.22797 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34057 | 0.34057 | 0.34057 | 0.0 | 0.44 Other | | 0.02293 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32882e+06 ave 1.32882e+06 max 1.32882e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328824 Ave neighs/atom = 332.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.06516860266, Press = -330.373543788987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17283.778 -17283.778 -17414.308 -17414.308 252.51775 252.51775 43831.94 43831.94 -61.321173 -61.321173 6000 -17279.684 -17279.684 -17411.11 -17411.11 254.25339 254.25339 43821.943 43821.943 426.74223 426.74223 Loop time of 81.0158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.066 ns/day, 22.504 hours/ns, 12.343 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.433 | 80.433 | 80.433 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1797 | 0.1797 | 0.1797 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37967 | 0.37967 | 0.37967 | 0.0 | 0.47 Other | | 0.02299 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32879e+06 ave 1.32879e+06 max 1.32879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328794 Ave neighs/atom = 332.199 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.688433400299, Press = 32.8360577668612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17279.684 -17279.684 -17411.11 -17411.11 254.25339 254.25339 43821.943 43821.943 426.74223 426.74223 7000 -17284.44 -17284.44 -17410.801 -17410.801 244.45413 244.45413 43897.433 43897.433 -2544.9996 -2544.9996 Loop time of 80.9641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.067 ns/day, 22.490 hours/ns, 12.351 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.268 | 80.268 | 80.268 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18796 | 0.18796 | 0.18796 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.46505 | 0.46505 | 0.46505 | 0.0 | 0.57 Other | | 0.04282 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32976e+06 ave 1.32976e+06 max 1.32976e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329756 Ave neighs/atom = 332.439 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.973259683054, Press = -32.1089400867064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17284.44 -17284.44 -17410.801 -17410.801 244.45413 244.45413 43897.433 43897.433 -2544.9996 -2544.9996 8000 -17281.467 -17281.467 -17409.403 -17409.403 247.49929 247.49929 43792.836 43792.836 1614.5658 1614.5658 Loop time of 80.6155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.072 ns/day, 22.393 hours/ns, 12.405 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.996 | 79.996 | 79.996 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22028 | 0.22028 | 0.22028 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29602 | 0.29602 | 0.29602 | 0.0 | 0.37 Other | | 0.1029 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32735e+06 ave 1.32735e+06 max 1.32735e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327348 Ave neighs/atom = 331.837 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.84746835963, Press = -4.46869930974223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17281.467 -17281.467 -17409.403 -17409.403 247.49929 247.49929 43792.836 43792.836 1614.5658 1614.5658 9000 -17276.654 -17276.654 -17413.994 -17413.994 265.69225 265.69225 43835.561 43835.561 -129.13676 -129.13676 Loop time of 81.487 on 1 procs for 1000 steps with 4000 atoms Performance: 1.060 ns/day, 22.635 hours/ns, 12.272 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.995 | 80.995 | 80.995 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088019 | 0.088019 | 0.088019 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38096 | 0.38096 | 0.38096 | 0.0 | 0.47 Other | | 0.02294 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33195e+06 ave 1.33195e+06 max 1.33195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331954 Ave neighs/atom = 332.988 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.942473768385, Press = -1.71732919225255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17276.654 -17276.654 -17413.994 -17413.994 265.69225 265.69225 43835.561 43835.561 -129.13676 -129.13676 10000 -17282.86 -17282.86 -17410.628 -17410.628 247.17584 247.17584 43863.108 43863.108 -1135.6829 -1135.6829 Loop time of 78.5423 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.817 hours/ns, 12.732 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.973 | 77.973 | 77.973 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16898 | 0.16898 | 0.16898 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30692 | 0.30692 | 0.30692 | 0.0 | 0.39 Other | | 0.09317 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32879e+06 ave 1.32879e+06 max 1.32879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328794 Ave neighs/atom = 332.199 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173844636121, Press = -0.725494153533387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17282.86 -17282.86 -17410.628 -17410.628 247.17584 247.17584 43863.108 43863.108 -1135.6829 -1135.6829 11000 -17282.313 -17282.313 -17412.742 -17412.742 252.32468 252.32468 43824.572 43824.572 321.80798 321.80798 Loop time of 90.6434 on 1 procs for 1000 steps with 4000 atoms Performance: 0.953 ns/day, 25.179 hours/ns, 11.032 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.988 | 89.988 | 89.988 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2079 | 0.2079 | 0.2079 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40501 | 0.40501 | 0.40501 | 0.0 | 0.45 Other | | 0.04282 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32807e+06 ave 1.32807e+06 max 1.32807e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328068 Ave neighs/atom = 332.017 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.072287307043, Press = -6.46807513972292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17282.313 -17282.313 -17412.742 -17412.742 252.32468 252.32468 43824.572 43824.572 321.80798 321.80798 12000 -17285.287 -17285.287 -17416.996 -17416.996 254.79888 254.79888 43796.052 43796.052 1088.8746 1088.8746 Loop time of 91.6379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.943 ns/day, 25.455 hours/ns, 10.913 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.996 | 90.996 | 90.996 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23305 | 0.23305 | 0.23305 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36594 | 0.36594 | 0.36594 | 0.0 | 0.40 Other | | 0.04275 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32938e+06 ave 1.32938e+06 max 1.32938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329384 Ave neighs/atom = 332.346 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.773061152593, Press = 5.92306125210073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17285.287 -17285.287 -17416.996 -17416.996 254.79888 254.79888 43796.052 43796.052 1088.8746 1088.8746 13000 -17281.454 -17281.454 -17411.485 -17411.485 251.55283 251.55283 43883.52 43883.52 -1903.1005 -1903.1005 Loop time of 89.7149 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.921 hours/ns, 11.146 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.017 | 89.017 | 89.017 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18807 | 0.18807 | 0.18807 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40698 | 0.40698 | 0.40698 | 0.0 | 0.45 Other | | 0.1028 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33058e+06 ave 1.33058e+06 max 1.33058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330578 Ave neighs/atom = 332.644 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.758311267336, Press = 0.171420839564896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17281.454 -17281.454 -17411.485 -17411.485 251.55283 251.55283 43883.52 43883.52 -1903.1005 -1903.1005 14000 -17284.365 -17284.365 -17413.43 -17413.43 249.68602 249.68602 43815.982 43815.982 421.02143 421.02143 Loop time of 91.867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.940 ns/day, 25.519 hours/ns, 10.885 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.231 | 91.231 | 91.231 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14787 | 0.14787 | 0.14787 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44472 | 0.44472 | 0.44472 | 0.0 | 0.48 Other | | 0.04324 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32684e+06 ave 1.32684e+06 max 1.32684e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326836 Ave neighs/atom = 331.709 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.598341340531, Press = -5.74274439037932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17284.365 -17284.365 -17413.43 -17413.43 249.68602 249.68602 43815.982 43815.982 421.02143 421.02143 15000 -17281.246 -17281.246 -17409.929 -17409.929 248.94502 248.94502 43801 43801 1272.5276 1272.5276 Loop time of 90.5083 on 1 procs for 1000 steps with 4000 atoms Performance: 0.955 ns/day, 25.141 hours/ns, 11.049 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.869 | 89.869 | 89.869 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1981 | 0.1981 | 0.1981 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41807 | 0.41807 | 0.41807 | 0.0 | 0.46 Other | | 0.02278 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33001e+06 ave 1.33001e+06 max 1.33001e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330008 Ave neighs/atom = 332.502 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.683811889362, Press = 1.54854763560488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17281.246 -17281.246 -17409.929 -17409.929 248.94502 248.94502 43801 43801 1272.5276 1272.5276 16000 -17283.928 -17283.928 -17413.848 -17413.848 251.33837 251.33837 43862.443 43862.443 -1227.8898 -1227.8898 Loop time of 91.4158 on 1 procs for 1000 steps with 4000 atoms Performance: 0.945 ns/day, 25.393 hours/ns, 10.939 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.566 | 90.566 | 90.566 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16845 | 0.16845 | 0.16845 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.59863 | 0.59863 | 0.59863 | 0.0 | 0.65 Other | | 0.08313 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33201e+06 ave 1.33201e+06 max 1.33201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332008 Ave neighs/atom = 333.002 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.686499365533, Press = -0.374638637459048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17283.928 -17283.928 -17413.848 -17413.848 251.33837 251.33837 43862.443 43862.443 -1227.8898 -1227.8898 17000 -17280.285 -17280.285 -17412.372 -17412.372 255.53075 255.53075 43826.478 43826.478 272.44912 272.44912 Loop time of 103.347 on 1 procs for 1000 steps with 4000 atoms Performance: 0.836 ns/day, 28.707 hours/ns, 9.676 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.4 | 102.4 | 102.4 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18734 | 0.18734 | 0.18734 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.59438 | 0.59438 | 0.59438 | 0.0 | 0.58 Other | | 0.1627 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32774e+06 ave 1.32774e+06 max 1.32774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327736 Ave neighs/atom = 331.934 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.631821276152, Press = -4.6919365019888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17280.285 -17280.285 -17412.372 -17412.372 255.53075 255.53075 43826.478 43826.478 272.44912 272.44912 18000 -17283.079 -17283.079 -17412.817 -17412.817 250.98605 250.98605 43752.172 43752.172 3096.2829 3096.2829 Loop time of 100.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.860 ns/day, 27.903 hours/ns, 9.955 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.529 | 99.529 | 99.529 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18988 | 0.18988 | 0.18988 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.62683 | 0.62683 | 0.62683 | 0.0 | 0.62 Other | | 0.1042 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32945e+06 ave 1.32945e+06 max 1.32945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329448 Ave neighs/atom = 332.362 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.555103893564, Press = 5.28133944220247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17283.079 -17283.079 -17412.817 -17412.817 250.98605 250.98605 43752.172 43752.172 3096.2829 3096.2829 19000 -17278.388 -17278.388 -17410.321 -17410.321 255.23247 255.23247 43874.18 43874.18 -1613.0969 -1613.0969 Loop time of 96.9906 on 1 procs for 1000 steps with 4000 atoms Performance: 0.891 ns/day, 26.942 hours/ns, 10.310 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.094 | 96.094 | 96.094 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21808 | 0.21808 | 0.21808 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52584 | 0.52584 | 0.52584 | 0.0 | 0.54 Other | | 0.1531 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33367e+06 ave 1.33367e+06 max 1.33367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1333670 Ave neighs/atom = 333.418 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.656892384539, Press = -0.474500410294258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17278.388 -17278.388 -17410.321 -17410.321 255.23247 255.23247 43874.18 43874.18 -1613.0969 -1613.0969 20000 -17280.167 -17280.167 -17411.171 -17411.171 253.43713 253.43713 43819.648 43819.648 488.43792 488.43792 Loop time of 97.857 on 1 procs for 1000 steps with 4000 atoms Performance: 0.883 ns/day, 27.182 hours/ns, 10.219 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.021 | 97.021 | 97.021 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28848 | 0.28848 | 0.28848 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46498 | 0.46498 | 0.46498 | 0.0 | 0.48 Other | | 0.08288 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32673e+06 ave 1.32673e+06 max 1.32673e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326730 Ave neighs/atom = 331.683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.712230322403, Press = -1.72173286131908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17280.167 -17280.167 -17411.171 -17411.171 253.43713 253.43713 43819.648 43819.648 488.43792 488.43792 21000 -17279.869 -17279.869 -17409.918 -17409.918 251.58857 251.58857 43829.599 43829.599 82.834117 82.834117 Loop time of 97.3115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.031 hours/ns, 10.276 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.495 | 96.495 | 96.495 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24862 | 0.24862 | 0.24862 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50465 | 0.50465 | 0.50465 | 0.0 | 0.52 Other | | 0.06276 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3297e+06 ave 1.3297e+06 max 1.3297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329698 Ave neighs/atom = 332.425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.874589149789, Press = -0.11935375644336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17279.869 -17279.869 -17409.918 -17409.918 251.58857 251.58857 43829.599 43829.599 82.834117 82.834117 22000 -17279.027 -17279.027 -17410.616 -17410.616 254.56611 254.56611 43869.017 43869.017 -1350.4117 -1350.4117 Loop time of 95.6521 on 1 procs for 1000 steps with 4000 atoms Performance: 0.903 ns/day, 26.570 hours/ns, 10.455 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.847 | 94.847 | 94.847 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18822 | 0.18822 | 0.18822 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53323 | 0.53323 | 0.53323 | 0.0 | 0.56 Other | | 0.08318 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32948e+06 ave 1.32948e+06 max 1.32948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329484 Ave neighs/atom = 332.371 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.899330618833, Press = -0.357419298069821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17279.027 -17279.027 -17410.616 -17410.616 254.56611 254.56611 43869.017 43869.017 -1350.4117 -1350.4117 23000 -17280.492 -17280.492 -17411.516 -17411.516 253.47611 253.47611 43811.352 43811.352 872.42138 872.42138 Loop time of 90.225 on 1 procs for 1000 steps with 4000 atoms Performance: 0.958 ns/day, 25.062 hours/ns, 11.083 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.342 | 89.342 | 89.342 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25624 | 0.25624 | 0.25624 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.54369 | 0.54369 | 0.54369 | 0.0 | 0.60 Other | | 0.08286 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32746e+06 ave 1.32746e+06 max 1.32746e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327456 Ave neighs/atom = 331.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.854931473428, Press = -3.72347791161569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17280.492 -17280.492 -17411.516 -17411.516 253.47611 253.47611 43811.352 43811.352 872.42138 872.42138 24000 -17281.566 -17281.566 -17411.235 -17411.235 250.85428 250.85428 43790.066 43790.066 1611.2702 1611.2702 Loop time of 89.5924 on 1 procs for 1000 steps with 4000 atoms Performance: 0.964 ns/day, 24.887 hours/ns, 11.162 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.019 | 89.019 | 89.019 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14818 | 0.14818 | 0.14818 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36273 | 0.36273 | 0.36273 | 0.0 | 0.40 Other | | 0.06278 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33013e+06 ave 1.33013e+06 max 1.33013e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330126 Ave neighs/atom = 332.531 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.825923596535, Press = 1.26003253281003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17281.566 -17281.566 -17411.235 -17411.235 250.85428 250.85428 43790.066 43790.066 1611.2702 1611.2702 25000 -17283.083 -17283.083 -17412.188 -17412.188 249.76309 249.76309 43871.606 43871.606 -1632.37 -1632.37 Loop time of 82.8101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.003 hours/ns, 12.076 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.214 | 82.214 | 82.214 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1375 | 0.1375 | 0.1375 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43603 | 0.43603 | 0.43603 | 0.0 | 0.53 Other | | 0.02291 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3315e+06 ave 1.3315e+06 max 1.3315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331502 Ave neighs/atom = 332.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.749188688148, Press = 0.191294837407123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17283.083 -17283.083 -17412.188 -17412.188 249.76309 249.76309 43871.606 43871.606 -1632.37 -1632.37 26000 -17281.603 -17281.603 -17408.908 -17408.908 246.27998 246.27998 43821.184 43821.184 435.48329 435.48329 Loop time of 85.0962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.638 hours/ns, 11.751 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.478 | 84.478 | 84.478 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20004 | 0.20004 | 0.20004 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37553 | 0.37553 | 0.37553 | 0.0 | 0.44 Other | | 0.04294 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3273e+06 ave 1.3273e+06 max 1.3273e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327296 Ave neighs/atom = 331.824 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.762265715964, Press = -1.85414453199875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17281.603 -17281.603 -17408.908 -17408.908 246.27998 246.27998 43821.184 43821.184 435.48329 435.48329 27000 -17283.61 -17283.61 -17412.42 -17412.42 249.19175 249.19175 43808.685 43808.685 765.60643 765.60643 Loop time of 75.455 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.960 hours/ns, 13.253 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.943 | 74.943 | 74.943 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10385 | 0.10385 | 0.10385 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36491 | 0.36491 | 0.36491 | 0.0 | 0.48 Other | | 0.04288 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3297e+06 ave 1.3297e+06 max 1.3297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329704 Ave neighs/atom = 332.426 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.696327273212, Press = 1.15380656054785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17283.61 -17283.61 -17412.42 -17412.42 249.19175 249.19175 43808.685 43808.685 765.60643 765.60643 28000 -17277.222 -17277.222 -17409.02 -17409.02 254.97171 254.97171 43874.68 43874.68 -1438.8453 -1438.8453 Loop time of 82.8235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.007 hours/ns, 12.074 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.186 | 82.186 | 82.186 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18831 | 0.18831 | 0.18831 | 0.0 | 0.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.42617 | 0.42617 | 0.42617 | 0.0 | 0.51 Other | | 0.02271 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3302e+06 ave 1.3302e+06 max 1.3302e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330202 Ave neighs/atom = 332.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.736161263894, Press = -0.666551273031923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17277.222 -17277.222 -17409.02 -17409.02 254.97171 254.97171 43874.68 43874.68 -1438.8453 -1438.8453 29000 -17282.841 -17282.841 -17412.094 -17412.094 250.0491 250.0491 43808.547 43808.547 908.07666 908.07666 Loop time of 85.7838 on 1 procs for 1000 steps with 4000 atoms Performance: 1.007 ns/day, 23.829 hours/ns, 11.657 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.007 | 85.007 | 85.007 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26859 | 0.26859 | 0.26859 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.445 | 0.445 | 0.445 | 0.0 | 0.52 Other | | 0.06323 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32764e+06 ave 1.32764e+06 max 1.32764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327638 Ave neighs/atom = 331.909 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.814756068387, Press = -1.25003508325616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17282.841 -17282.841 -17412.094 -17412.094 250.0491 250.0491 43808.547 43808.547 908.07666 908.07666 30000 -17277.789 -17277.789 -17410.785 -17410.785 257.28996 257.28996 43834.219 43834.219 92.545553 92.545553 Loop time of 85.5151 on 1 procs for 1000 steps with 4000 atoms Performance: 1.010 ns/day, 23.754 hours/ns, 11.694 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.796 | 84.796 | 84.796 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20929 | 0.20929 | 0.20929 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40615 | 0.40615 | 0.40615 | 0.0 | 0.47 Other | | 0.1038 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33063e+06 ave 1.33063e+06 max 1.33063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330632 Ave neighs/atom = 332.658 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.862760956377, Press = 2.59489828531862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17277.789 -17277.789 -17410.785 -17410.785 257.28996 257.28996 43834.219 43834.219 92.545553 92.545553 31000 -17282.902 -17282.902 -17411.879 -17411.879 249.51373 249.51373 43892.324 43892.324 -2356.1474 -2356.1474 Loop time of 80.677 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.410 hours/ns, 12.395 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.922 | 79.922 | 79.922 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28806 | 0.28806 | 0.28806 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44379 | 0.44379 | 0.44379 | 0.0 | 0.55 Other | | 0.02282 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32912e+06 ave 1.32912e+06 max 1.32912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329122 Ave neighs/atom = 332.281 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.946370983741, Press = -2.24023271684235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17282.902 -17282.902 -17411.879 -17411.879 249.51373 249.51373 43892.324 43892.324 -2356.1474 -2356.1474 32000 -17278.818 -17278.818 -17411.349 -17411.349 256.38895 256.38895 43813.212 43813.212 766.86503 766.86503 Loop time of 79.3831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.051 hours/ns, 12.597 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.736 | 78.736 | 78.736 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14876 | 0.14876 | 0.14876 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45505 | 0.45505 | 0.45505 | 0.0 | 0.57 Other | | 0.043 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32573e+06 ave 1.32573e+06 max 1.32573e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1325726 Ave neighs/atom = 331.432 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.95703528038, Press = -0.604991614179519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17278.818 -17278.818 -17411.349 -17411.349 256.38895 256.38895 43813.212 43813.212 766.86503 766.86503 33000 -17284.44 -17284.44 -17413.074 -17413.074 248.85122 248.85122 43821.89 43821.89 285.57239 285.57239 Loop time of 77.0849 on 1 procs for 1000 steps with 4000 atoms Performance: 1.121 ns/day, 21.412 hours/ns, 12.973 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.416 | 76.416 | 76.416 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23791 | 0.23791 | 0.23791 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4075 | 0.4075 | 0.4075 | 0.0 | 0.53 Other | | 0.02306 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33017e+06 ave 1.33017e+06 max 1.33017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330174 Ave neighs/atom = 332.543 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.933383727317, Press = 0.576748942163752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17284.44 -17284.44 -17413.074 -17413.074 248.85122 248.85122 43821.89 43821.89 285.57239 285.57239 34000 -17280.762 -17280.762 -17412.594 -17412.594 255.03807 255.03807 43847.565 43847.565 -547.93633 -547.93633 Loop time of 74.0099 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.558 hours/ns, 13.512 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.463 | 73.463 | 73.463 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11838 | 0.11838 | 0.11838 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40561 | 0.40561 | 0.40561 | 0.0 | 0.55 Other | | 0.02292 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3295e+06 ave 1.3295e+06 max 1.3295e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329504 Ave neighs/atom = 332.376 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.932439399167, Press = -1.17229752308697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17280.762 -17280.762 -17412.594 -17412.594 255.03807 255.03807 43847.565 43847.565 -547.93633 -547.93633 35000 -17286.314 -17286.314 -17414.507 -17414.507 247.99661 247.99661 43764.384 43764.384 2483.0664 2483.0664 Loop time of 72.6133 on 1 procs for 1000 steps with 4000 atoms Performance: 1.190 ns/day, 20.170 hours/ns, 13.772 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.086 | 72.086 | 72.086 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11905 | 0.11905 | 0.11905 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36508 | 0.36508 | 0.36508 | 0.0 | 0.50 Other | | 0.0431 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3288e+06 ave 1.3288e+06 max 1.3288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328800 Ave neighs/atom = 332.2 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.894540688593, Press = 0.626617398976725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17286.314 -17286.314 -17414.507 -17414.507 247.99661 247.99661 43764.384 43764.384 2483.0664 2483.0664 36000 -17280.545 -17280.545 -17412.151 -17412.151 254.60023 254.60023 43889.369 43889.369 -2205.2246 -2205.2246 Loop time of 72.0218 on 1 procs for 1000 steps with 4000 atoms Performance: 1.200 ns/day, 20.006 hours/ns, 13.885 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.406 | 71.406 | 71.406 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12863 | 0.12863 | 0.12863 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40384 | 0.40384 | 0.40384 | 0.0 | 0.56 Other | | 0.08316 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33262e+06 ave 1.33262e+06 max 1.33262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332616 Ave neighs/atom = 333.154 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.870071229705, Press = 1.17132931212129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17280.545 -17280.545 -17412.151 -17412.151 254.60023 254.60023 43889.369 43889.369 -2205.2246 -2205.2246 37000 -17281.156 -17281.156 -17410.801 -17410.801 250.80687 250.80687 43841.241 43841.241 -362.76111 -362.76111 Loop time of 72.9732 on 1 procs for 1000 steps with 4000 atoms Performance: 1.184 ns/day, 20.270 hours/ns, 13.704 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.372 | 72.372 | 72.372 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21537 | 0.21537 | 0.21537 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31528 | 0.31528 | 0.31528 | 0.0 | 0.43 Other | | 0.07072 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32635e+06 ave 1.32635e+06 max 1.32635e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326354 Ave neighs/atom = 331.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.872743181805, Press = -1.11360453015961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17281.156 -17281.156 -17410.801 -17410.801 250.80687 250.80687 43841.241 43841.241 -362.76111 -362.76111 38000 -17285.165 -17285.165 -17414.397 -17414.397 250.00743 250.00743 43810.157 43810.157 628.31225 628.31225 Loop time of 71.3604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.211 ns/day, 19.822 hours/ns, 14.013 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.85 | 70.85 | 70.85 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14866 | 0.14866 | 0.14866 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31851 | 0.31851 | 0.31851 | 0.0 | 0.45 Other | | 0.04301 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32861e+06 ave 1.32861e+06 max 1.32861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328606 Ave neighs/atom = 332.151 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.874396973445, Press = 0.505715092608817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17285.165 -17285.165 -17414.397 -17414.397 250.00743 250.00743 43810.157 43810.157 628.31225 628.31225 39000 -17280.317 -17280.317 -17410.265 -17410.265 251.39377 251.39377 43853.311 43853.311 -684.24072 -684.24072 Loop time of 71.3181 on 1 procs for 1000 steps with 4000 atoms Performance: 1.211 ns/day, 19.811 hours/ns, 14.022 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.733 | 70.733 | 70.733 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17703 | 0.17703 | 0.17703 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34531 | 0.34531 | 0.34531 | 0.0 | 0.48 Other | | 0.0631 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32998e+06 ave 1.32998e+06 max 1.32998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329984 Ave neighs/atom = 332.496 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.841031516893, Press = -0.175641071221315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17280.317 -17280.317 -17410.265 -17410.265 251.39377 251.39377 43853.311 43853.311 -684.24072 -684.24072 40000 -17283.103 -17283.103 -17414.23 -17414.23 253.67462 253.67462 43822.164 43822.164 262.59784 262.59784 Loop time of 70.9815 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.717 hours/ns, 14.088 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.512 | 70.512 | 70.512 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14888 | 0.14888 | 0.14888 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25736 | 0.25736 | 0.25736 | 0.0 | 0.36 Other | | 0.06296 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32891e+06 ave 1.32891e+06 max 1.32891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328906 Ave neighs/atom = 332.226 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.859978447509, Press = -1.04824175152191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17283.103 -17283.103 -17414.23 -17414.23 253.67462 253.67462 43822.164 43822.164 262.59784 262.59784 41000 -17279.243 -17279.243 -17412.291 -17412.291 257.38925 257.38925 43795.134 43795.134 1477.2338 1477.2338 Loop time of 70.4501 on 1 procs for 1000 steps with 4000 atoms Performance: 1.226 ns/day, 19.569 hours/ns, 14.194 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.954 | 69.954 | 69.954 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10875 | 0.10875 | 0.10875 | 0.0 | 0.15 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.33486 | 0.33486 | 0.33486 | 0.0 | 0.48 Other | | 0.05286 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32914e+06 ave 1.32914e+06 max 1.32914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329136 Ave neighs/atom = 332.284 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.907385513046, Press = 1.06033878053543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17279.243 -17279.243 -17412.291 -17412.291 257.38925 257.38925 43795.134 43795.134 1477.2338 1477.2338 42000 -17279.116 -17279.116 -17411.742 -17411.742 256.57352 256.57352 43891.85 43891.85 -2161.4487 -2161.4487 Loop time of 69.6038 on 1 procs for 1000 steps with 4000 atoms Performance: 1.241 ns/day, 19.334 hours/ns, 14.367 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.257 | 69.257 | 69.257 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10942 | 0.10942 | 0.10942 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21395 | 0.21395 | 0.21395 | 0.0 | 0.31 Other | | 0.02312 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3311e+06 ave 1.3311e+06 max 1.3311e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331102 Ave neighs/atom = 332.776 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.927794410026, Press = 0.00754293394659912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17279.116 -17279.116 -17411.742 -17411.742 256.57352 256.57352 43891.85 43891.85 -2161.4487 -2161.4487 43000 -17282.422 -17282.422 -17414.584 -17414.584 255.67688 255.67688 43816.723 43816.723 601.6667 601.6667 Loop time of 72.6468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.180 hours/ns, 13.765 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.04 | 72.04 | 72.04 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10886 | 0.10886 | 0.10886 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43484 | 0.43484 | 0.43484 | 0.0 | 0.60 Other | | 0.06314 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32638e+06 ave 1.32638e+06 max 1.32638e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326376 Ave neighs/atom = 331.594 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.930442721443, Press = -0.944428591699113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17282.422 -17282.422 -17414.584 -17414.584 255.67688 255.67688 43816.723 43816.723 601.6667 601.6667 44000 -17283.935 -17283.935 -17413.786 -17413.786 251.20457 251.20457 43825.431 43825.431 225.86817 225.86817 Loop time of 67.89 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.858 hours/ns, 14.730 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.357 | 67.357 | 67.357 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12859 | 0.12859 | 0.12859 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33256 | 0.33256 | 0.33256 | 0.0 | 0.49 Other | | 0.07138 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32994e+06 ave 1.32994e+06 max 1.32994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329936 Ave neighs/atom = 332.484 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.920855948495, Press = 0.443886062043602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17283.935 -17283.935 -17413.786 -17413.786 251.20457 251.20457 43825.431 43825.431 225.86817 225.86817 45000 -17279.376 -17279.376 -17411.93 -17411.93 256.43448 256.43448 43867.445 43867.445 -1233.0742 -1233.0742 Loop time of 70.6551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.626 hours/ns, 14.153 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.185 | 70.185 | 70.185 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08887 | 0.08887 | 0.08887 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31831 | 0.31831 | 0.31831 | 0.0 | 0.45 Other | | 0.0625 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32944e+06 ave 1.32944e+06 max 1.32944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329438 Ave neighs/atom = 332.36 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.888721651663, Press = -0.37464677031991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17279.376 -17279.376 -17411.93 -17411.93 256.43448 256.43448 43867.445 43867.445 -1233.0742 -1233.0742 46000 -17281.511 -17281.511 -17412.819 -17412.819 254.02453 254.02453 43774.096 43774.096 2388.3609 2388.3609 Loop time of 71.8523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.202 ns/day, 19.959 hours/ns, 13.917 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.305 | 71.305 | 71.305 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098865 | 0.098865 | 0.098865 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42483 | 0.42483 | 0.42483 | 0.0 | 0.59 Other | | 0.0233 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3275e+06 ave 1.3275e+06 max 1.3275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327500 Ave neighs/atom = 331.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.887442286043, Press = -1.08361352457588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17281.511 -17281.511 -17412.819 -17412.819 254.02453 254.02453 43774.096 43774.096 2388.3609 2388.3609 47000 -17276.416 -17276.416 -17407.492 -17407.492 253.57616 253.57616 43843.901 43843.901 -72.128513 -72.128513 Loop time of 75.823 on 1 procs for 1000 steps with 4000 atoms Performance: 1.139 ns/day, 21.062 hours/ns, 13.189 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.326 | 75.326 | 75.326 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088556 | 0.088556 | 0.088556 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34509 | 0.34509 | 0.34509 | 0.0 | 0.46 Other | | 0.06303 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33224e+06 ave 1.33224e+06 max 1.33224e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332242 Ave neighs/atom = 333.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.920554714145, Press = 1.56366755657488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17276.416 -17276.416 -17407.492 -17407.492 253.57616 253.57616 43843.901 43843.901 -72.128513 -72.128513 48000 -17284.767 -17284.767 -17412.447 -17412.447 247.00582 247.00582 43863.483 43863.483 -1153.2191 -1153.2191 Loop time of 86.5414 on 1 procs for 1000 steps with 4000 atoms Performance: 0.998 ns/day, 24.039 hours/ns, 11.555 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.725 | 85.725 | 85.725 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21936 | 0.21936 | 0.21936 | 0.0 | 0.25 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.52381 | 0.52381 | 0.52381 | 0.0 | 0.61 Other | | 0.07301 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32969e+06 ave 1.32969e+06 max 1.32969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329686 Ave neighs/atom = 332.421 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.935736537396, Press = -0.588469974652909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17284.767 -17284.767 -17412.447 -17412.447 247.00582 247.00582 43863.483 43863.483 -1153.2191 -1153.2191 49000 -17282.915 -17282.915 -17412.616 -17412.616 250.91457 250.91457 43804.364 43804.364 1036.1629 1036.1629 Loop time of 80.7477 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.430 hours/ns, 12.384 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.014 | 80.014 | 80.014 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23955 | 0.23955 | 0.23955 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43094 | 0.43094 | 0.43094 | 0.0 | 0.53 Other | | 0.06339 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32762e+06 ave 1.32762e+06 max 1.32762e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327620 Ave neighs/atom = 331.905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.9524621875, Press = -0.307354267679592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17282.915 -17282.915 -17412.616 -17412.616 250.91457 250.91457 43804.364 43804.364 1036.1629 1036.1629 50000 -17280.322 -17280.322 -17410.92 -17410.92 252.6506 252.6506 43819.661 43819.661 517.24806 517.24806 Loop time of 82.2985 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.861 hours/ns, 12.151 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.727 | 81.727 | 81.727 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18635 | 0.18635 | 0.18635 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30228 | 0.30228 | 0.30228 | 0.0 | 0.37 Other | | 0.08269 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3307e+06 ave 1.3307e+06 max 1.3307e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330702 Ave neighs/atom = 332.675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.977254149475, Press = 0.39164250307158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17280.322 -17280.322 -17410.92 -17410.92 252.6506 252.6506 43819.661 43819.661 517.24806 517.24806 51000 -17279.791 -17279.791 -17412.342 -17412.342 256.42838 256.42838 43866.25 43866.25 -1313.3649 -1313.3649 Loop time of 82.3769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.882 hours/ns, 12.139 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.734 | 81.734 | 81.734 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10756 | 0.10756 | 0.10756 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47253 | 0.47253 | 0.47253 | 0.0 | 0.57 Other | | 0.0631 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33005e+06 ave 1.33005e+06 max 1.33005e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330046 Ave neighs/atom = 332.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.004473254877, Press = -0.469629460167349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17279.791 -17279.791 -17412.342 -17412.342 256.42838 256.42838 43866.25 43866.25 -1313.3649 -1313.3649 52000 -17282.922 -17282.922 -17410.68 -17410.68 247.15663 247.15663 43763.822 43763.822 2770.3303 2770.3303 Loop time of 84.6225 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.506 hours/ns, 11.817 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.929 | 83.929 | 83.929 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20777 | 0.20777 | 0.20777 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42269 | 0.42269 | 0.42269 | 0.0 | 0.50 Other | | 0.06258 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32762e+06 ave 1.32762e+06 max 1.32762e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327616 Ave neighs/atom = 331.904 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 43832.4023803337 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0