# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.56700000166893*${_u_distance} variable latticeconst_converted equal 3.56700000166893*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56700000166893 Lattice spacing in x,y,z = 3.567 3.567 3.567 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.67 35.67 35.67) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000828981 secs variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_652425777808_000-files/b'Fe3C_library_Liyanage_2014.meam' Fe C ./SM_652425777808_000-files/b'Fe3C_Liyanage_2014.meam' C mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45384.6853267038 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6853267038/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6853267038/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6853267038/(1*1*${_u_distance}) variable V0_metal equal 45384.6853267038/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45384.6853267038*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45384.6853267038 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 44.3 | 44.3 | 44.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58615.539 -58615.539 -58960 -58960 333.15 333.15 45384.685 45384.685 8106.7721 8106.7721 1000 -58229.374 -58229.374 -58586.639 -58586.639 345.53335 345.53335 45860.789 45860.789 -3444.5443 -3444.5443 Loop time of 321.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.269 ns/day, 89.192 hours/ns, 3.114 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 319.78 | 319.78 | 319.78 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25952 | 0.25952 | 0.25952 | 0.0 | 0.08 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.93781 | 0.93781 | 0.93781 | 0.0 | 0.29 Other | | 0.1097 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760000 ave 760000 max 760000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 190 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.3 | 44.3 | 44.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58229.374 -58229.374 -58586.639 -58586.639 345.53335 345.53335 45860.789 45860.789 -3444.5443 -3444.5443 2000 -58266.975 -58266.975 -58608.065 -58608.065 329.88985 329.88985 45794.147 45794.147 832.64864 832.64864 Loop time of 320.426 on 1 procs for 1000 steps with 8000 atoms Performance: 0.270 ns/day, 89.007 hours/ns, 3.121 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 319.13 | 319.13 | 319.13 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24195 | 0.24195 | 0.24195 | 0.0 | 0.08 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.95312 | 0.95312 | 0.95312 | 0.0 | 0.30 Other | | 0.09731 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759581 ave 759581 max 759581 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51916e+06 ave 1.51916e+06 max 1.51916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519162 Ave neighs/atom = 189.895 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.3 | 44.3 | 44.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58266.975 -58266.975 -58608.065 -58608.065 329.88985 329.88985 45794.147 45794.147 832.64864 832.64864 3000 -58248.315 -58248.315 -58594.169 -58594.169 334.4972 334.4972 45814.348 45814.348 151.22983 151.22983 Loop time of 322.764 on 1 procs for 1000 steps with 8000 atoms Performance: 0.268 ns/day, 89.657 hours/ns, 3.098 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.49 | 321.49 | 321.49 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17145 | 0.17145 | 0.17145 | 0.0 | 0.05 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.94382 | 0.94382 | 0.94382 | 0.0 | 0.29 Other | | 0.1577 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759740 ave 759740 max 759740 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51948e+06 ave 1.51948e+06 max 1.51948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519480 Ave neighs/atom = 189.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.3 | 44.3 | 44.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58248.315 -58248.315 -58594.169 -58594.169 334.4972 334.4972 45814.348 45814.348 151.22983 151.22983 4000 -58256.747 -58256.747 -58600.936 -58600.936 332.88636 332.88636 45814.28 45814.28 -616.28556 -616.28556 Loop time of 327.444 on 1 procs for 1000 steps with 8000 atoms Performance: 0.264 ns/day, 90.957 hours/ns, 3.054 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.1 | 326.1 | 326.1 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22251 | 0.22251 | 0.22251 | 0.0 | 0.07 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.9788 | 0.9788 | 0.9788 | 0.0 | 0.30 Other | | 0.1396 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759619 ave 759619 max 759619 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519238 Ave neighs/atom = 189.905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58256.747 -58256.747 -58600.936 -58600.936 332.88636 332.88636 45814.28 45814.28 -616.28556 -616.28556 5000 -58256.753 -58256.753 -58595.448 -58595.448 327.57337 327.57337 45794.943 45794.943 1646.9904 1646.9904 Loop time of 327.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.264 ns/day, 90.867 hours/ns, 3.057 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 325.7 | 325.7 | 325.7 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27157 | 0.27157 | 0.27157 | 0.0 | 0.08 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 1.0431 | 1.0431 | 1.0431 | 0.0 | 0.32 Other | | 0.1073 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759536 ave 759536 max 759536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51907e+06 ave 1.51907e+06 max 1.51907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519072 Ave neighs/atom = 189.884 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.689689646807, Press = 100.490592300485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58256.753 -58256.753 -58595.448 -58595.448 327.57337 327.57337 45794.943 45794.943 1646.9904 1646.9904 6000 -58250.267 -58250.267 -58596.257 -58596.257 334.62887 334.62887 45847.357 45847.357 -3323.9139 -3323.9139 Loop time of 326.115 on 1 procs for 1000 steps with 8000 atoms Performance: 0.265 ns/day, 90.587 hours/ns, 3.066 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 324.92 | 324.92 | 324.92 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18183 | 0.18183 | 0.18183 | 0.0 | 0.06 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.93902 | 0.93902 | 0.93902 | 0.0 | 0.29 Other | | 0.07708 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759606 ave 759606 max 759606 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51921e+06 ave 1.51921e+06 max 1.51921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519212 Ave neighs/atom = 189.901 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.685446622391, Press = -12.2543221462571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58250.267 -58250.267 -58596.257 -58596.257 334.62887 334.62887 45847.357 45847.357 -3323.9139 -3323.9139 7000 -58260.543 -58260.543 -58597.676 -58597.676 326.06261 326.06261 45763.848 45763.848 4363.4326 4363.4326 Loop time of 324.871 on 1 procs for 1000 steps with 8000 atoms Performance: 0.266 ns/day, 90.242 hours/ns, 3.078 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.63 | 323.63 | 323.63 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20188 | 0.20188 | 0.20188 | 0.0 | 0.06 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.85754 | 0.85754 | 0.85754 | 0.0 | 0.26 Other | | 0.1775 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759468 ave 759468 max 759468 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51894e+06 ave 1.51894e+06 max 1.51894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518936 Ave neighs/atom = 189.867 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.069209427034, Press = -34.3962963701251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58260.543 -58260.543 -58597.676 -58597.676 326.06261 326.06261 45763.848 45763.848 4363.4326 4363.4326 8000 -58248.942 -58248.942 -58599.289 -58599.289 338.84286 338.84286 45828.758 45828.758 -1564.7191 -1564.7191 Loop time of 325.023 on 1 procs for 1000 steps with 8000 atoms Performance: 0.266 ns/day, 90.284 hours/ns, 3.077 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.77 | 323.77 | 323.77 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18251 | 0.18251 | 0.18251 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.9286 | 0.9286 | 0.9286 | 0.0 | 0.29 Other | | 0.1372 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759552 ave 759552 max 759552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5191e+06 ave 1.5191e+06 max 1.5191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519104 Ave neighs/atom = 189.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.106264539143, Press = 18.9294181203082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58248.942 -58248.942 -58599.289 -58599.289 338.84286 338.84286 45828.758 45828.758 -1564.7191 -1564.7191 9000 -58259.552 -58259.552 -58602.354 -58602.354 331.54567 331.54567 45810.218 45810.218 -232.39616 -232.39616 Loop time of 322.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.268 ns/day, 89.631 hours/ns, 3.099 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.28 | 321.28 | 321.28 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30254 | 0.30254 | 0.30254 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.95138 | 0.95138 | 0.95138 | 0.0 | 0.29 Other | | 0.1381 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759538 ave 759538 max 759538 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51908e+06 ave 1.51908e+06 max 1.51908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519076 Ave neighs/atom = 189.885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.067053110659, Press = -14.2904904885001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58259.552 -58259.552 -58602.354 -58602.354 331.54567 331.54567 45810.218 45810.218 -232.39616 -232.39616 10000 -58252.966 -58252.966 -58599.54 -58599.54 335.19419 335.19419 45803.304 45803.304 734.81602 734.81602 Loop time of 309.34 on 1 procs for 1000 steps with 8000 atoms Performance: 0.279 ns/day, 85.928 hours/ns, 3.233 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.33 | 308.33 | 308.33 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1986 | 0.1986 | 0.1986 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.7374 | 0.7374 | 0.7374 | 0.0 | 0.24 Other | | 0.07694 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759600 ave 759600 max 759600 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5192e+06 ave 1.5192e+06 max 1.5192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519200 Ave neighs/atom = 189.9 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.154436390972, Press = 1.36970412027645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58252.966 -58252.966 -58599.54 -58599.54 335.19419 335.19419 45803.304 45803.304 734.81602 734.81602 11000 -58246.579 -58246.579 -58592.811 -58592.811 334.86222 334.86222 45832.111 45832.111 -1572.2603 -1572.2603 Loop time of 308.763 on 1 procs for 1000 steps with 8000 atoms Performance: 0.280 ns/day, 85.768 hours/ns, 3.239 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.35 | 307.35 | 307.35 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2526 | 0.2526 | 0.2526 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 1.0112 | 1.0112 | 1.0112 | 0.0 | 0.33 Other | | 0.1476 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759647 ave 759647 max 759647 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51929e+06 ave 1.51929e+06 max 1.51929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519294 Ave neighs/atom = 189.912 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.180891551783, Press = -5.0914641910282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58246.579 -58246.579 -58592.811 -58592.811 334.86222 334.86222 45832.111 45832.111 -1572.2603 -1572.2603 12000 -58256.194 -58256.194 -58605.708 -58605.708 338.03638 338.03638 45760.851 45760.851 4040.4456 4040.4456 Loop time of 297.966 on 1 procs for 1000 steps with 8000 atoms Performance: 0.290 ns/day, 82.768 hours/ns, 3.356 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.95 | 296.95 | 296.95 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24253 | 0.24253 | 0.24253 | 0.0 | 0.08 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.72041 | 0.72041 | 0.72041 | 0.0 | 0.24 Other | | 0.05694 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759533 ave 759533 max 759533 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51907e+06 ave 1.51907e+06 max 1.51907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519066 Ave neighs/atom = 189.883 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.386368822624, Press = -5.39162932398453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58256.194 -58256.194 -58605.708 -58605.708 338.03638 338.03638 45760.851 45760.851 4040.4456 4040.4456 13000 -58244.178 -58244.178 -58591.694 -58591.694 336.10439 336.10439 45847.822 45847.822 -2808.3375 -2808.3375 Loop time of 333.686 on 1 procs for 1000 steps with 8000 atoms Performance: 0.259 ns/day, 92.690 hours/ns, 2.997 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.38 | 332.38 | 332.38 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30387 | 0.30387 | 0.30387 | 0.0 | 0.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.85919 | 0.85919 | 0.85919 | 0.0 | 0.26 Other | | 0.1383 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759690 ave 759690 max 759690 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51938e+06 ave 1.51938e+06 max 1.51938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519380 Ave neighs/atom = 189.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.432111188204, Press = 8.5117871764285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58244.178 -58244.178 -58591.694 -58591.694 336.10439 336.10439 45847.822 45847.822 -2808.3375 -2808.3375 14000 -58256.974 -58256.974 -58601.058 -58601.058 332.78496 332.78496 45800.975 45800.975 792.96425 792.96425 Loop time of 345.171 on 1 procs for 1000 steps with 8000 atoms Performance: 0.250 ns/day, 95.881 hours/ns, 2.897 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 343.83 | 343.83 | 343.83 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24389 | 0.24389 | 0.24389 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.96302 | 0.96302 | 0.96302 | 0.0 | 0.28 Other | | 0.1379 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759487 ave 759487 max 759487 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51897e+06 ave 1.51897e+06 max 1.51897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518974 Ave neighs/atom = 189.872 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.575649319049, Press = -7.95395264482223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58256.974 -58256.974 -58601.058 -58601.058 332.78496 332.78496 45800.975 45800.975 792.96425 792.96425 15000 -58246.664 -58246.664 -58592.09 -58592.09 334.08331 334.08331 45808.452 45808.452 764.99828 764.99828 Loop time of 344.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.251 ns/day, 95.689 hours/ns, 2.903 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 343 | 343 | 343 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2448 | 0.2448 | 0.2448 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.12 | 1.12 | 1.12 | 0.0 | 0.33 Other | | 0.1177 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759639 ave 759639 max 759639 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51928e+06 ave 1.51928e+06 max 1.51928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519278 Ave neighs/atom = 189.91 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.612219033007, Press = 3.6187774087616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58246.664 -58246.664 -58592.09 -58592.09 334.08331 334.08331 45808.452 45808.452 764.99828 764.99828 16000 -58254.143 -58254.143 -58600.37 -58600.37 334.85841 334.85841 45825.702 45825.702 -1582.9171 -1582.9171 Loop time of 344.845 on 1 procs for 1000 steps with 8000 atoms Performance: 0.251 ns/day, 95.790 hours/ns, 2.900 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 343.34 | 343.34 | 343.34 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3043 | 0.3043 | 0.3043 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 1.0624 | 1.0624 | 1.0624 | 0.0 | 0.31 Other | | 0.1377 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759596 ave 759596 max 759596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51919e+06 ave 1.51919e+06 max 1.51919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519192 Ave neighs/atom = 189.899 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.558708774986, Press = -4.66358981157537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58254.143 -58254.143 -58600.37 -58600.37 334.85841 334.85841 45825.702 45825.702 -1582.9171 -1582.9171 17000 -58255.125 -58255.125 -58603.704 -58603.704 337.13298 337.13298 45754.588 45754.588 4972.0494 4972.0494 Loop time of 334.847 on 1 procs for 1000 steps with 8000 atoms Performance: 0.258 ns/day, 93.013 hours/ns, 2.986 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 333.29 | 333.29 | 333.29 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26289 | 0.26289 | 0.26289 | 0.0 | 0.08 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 1.2409 | 1.2409 | 1.2409 | 0.0 | 0.37 Other | | 0.05839 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759588 ave 759588 max 759588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51918e+06 ave 1.51918e+06 max 1.51918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519176 Ave neighs/atom = 189.897 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.469535932142, Press = 2.03646977719624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58255.125 -58255.125 -58603.704 -58603.704 337.13298 337.13298 45754.588 45754.588 4972.0494 4972.0494 18000 -58252.436 -58252.436 -58599.39 -58599.39 335.5612 335.5612 45868.088 45868.088 -5542.176 -5542.176 Loop time of 333.697 on 1 procs for 1000 steps with 8000 atoms Performance: 0.259 ns/day, 92.694 hours/ns, 2.997 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.2 | 332.2 | 332.2 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31389 | 0.31389 | 0.31389 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.0569 | 1.0569 | 1.0569 | 0.0 | 0.32 Other | | 0.1276 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759689 ave 759689 max 759689 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51938e+06 ave 1.51938e+06 max 1.51938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519378 Ave neighs/atom = 189.922 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.328204676522, Press = 3.10322196605747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58252.436 -58252.436 -58599.39 -58599.39 335.5612 335.5612 45868.088 45868.088 -5542.176 -5542.176 19000 -58257.549 -58257.549 -58601.781 -58601.781 332.92862 332.92862 45787.865 45787.865 1899.0892 1899.0892 Loop time of 333.081 on 1 procs for 1000 steps with 8000 atoms Performance: 0.259 ns/day, 92.523 hours/ns, 3.002 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.84 | 331.84 | 331.84 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18263 | 0.18263 | 0.18263 | 0.0 | 0.05 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.94186 | 0.94186 | 0.94186 | 0.0 | 0.28 Other | | 0.1148 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759466 ave 759466 max 759466 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51893e+06 ave 1.51893e+06 max 1.51893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518932 Ave neighs/atom = 189.867 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.297875086151, Press = -3.84667063342121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58257.549 -58257.549 -58601.781 -58601.781 332.92862 332.92862 45787.865 45787.865 1899.0892 1899.0892 20000 -58251.816 -58251.816 -58600.242 -58600.242 336.98463 336.98463 45818.433 45818.433 -770.94094 -770.94094 Loop time of 335.337 on 1 procs for 1000 steps with 8000 atoms Performance: 0.258 ns/day, 93.149 hours/ns, 2.982 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 333.76 | 333.76 | 333.76 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3142 | 0.3142 | 0.3142 | 0.0 | 0.09 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 1.0735 | 1.0735 | 1.0735 | 0.0 | 0.32 Other | | 0.1881 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759621 ave 759621 max 759621 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519242 Ave neighs/atom = 189.905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.394876982623, Press = 2.79938896364133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58251.816 -58251.816 -58600.242 -58600.242 336.98463 336.98463 45818.433 45818.433 -770.94094 -770.94094 21000 -58251.148 -58251.148 -58596.533 -58596.533 334.04426 334.04426 45816.051 45816.051 -235.33157 -235.33157 Loop time of 317.258 on 1 procs for 1000 steps with 8000 atoms Performance: 0.272 ns/day, 88.127 hours/ns, 3.152 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 316 | 316 | 316 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24217 | 0.24217 | 0.24217 | 0.0 | 0.08 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.91702 | 0.91702 | 0.91702 | 0.0 | 0.29 Other | | 0.09776 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759554 ave 759554 max 759554 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51911e+06 ave 1.51911e+06 max 1.51911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519108 Ave neighs/atom = 189.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.413953610621, Press = -3.67812537895729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58251.148 -58251.148 -58596.533 -58596.533 334.04426 334.04426 45816.051 45816.051 -235.33157 -235.33157 22000 -58259.06 -58259.06 -58603.17 -58603.17 332.81041 332.81041 45795.249 45795.249 1019.6581 1019.6581 Loop time of 311.877 on 1 procs for 1000 steps with 8000 atoms Performance: 0.277 ns/day, 86.632 hours/ns, 3.206 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 310.64 | 310.64 | 310.64 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22206 | 0.22206 | 0.22206 | 0.0 | 0.07 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.9014 | 0.9014 | 0.9014 | 0.0 | 0.29 Other | | 0.1178 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759585 ave 759585 max 759585 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51917e+06 ave 1.51917e+06 max 1.51917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519170 Ave neighs/atom = 189.896 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.450972985795, Press = 2.02288591881771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58259.06 -58259.06 -58603.17 -58603.17 332.81041 332.81041 45795.249 45795.249 1019.6581 1019.6581 23000 -58257.484 -58257.484 -58601.452 -58601.452 332.67313 332.67313 45851.405 45851.405 -4060.708 -4060.708 Loop time of 313.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.275 ns/day, 87.144 hours/ns, 3.188 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 312.38 | 312.38 | 312.38 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32289 | 0.32289 | 0.32289 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.88109 | 0.88109 | 0.88109 | 0.0 | 0.28 Other | | 0.1376 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759652 ave 759652 max 759652 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5193e+06 ave 1.5193e+06 max 1.5193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519304 Ave neighs/atom = 189.913 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.427557824048, Press = -4.00664074109924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58257.484 -58257.484 -58601.452 -58601.452 332.67313 332.67313 45851.405 45851.405 -4060.708 -4060.708 24000 -58253.197 -58253.197 -58601.987 -58601.987 337.33677 337.33677 45761.563 45761.563 4545.3632 4545.3632 Loop time of 309.442 on 1 procs for 1000 steps with 8000 atoms Performance: 0.279 ns/day, 85.956 hours/ns, 3.232 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.04 | 308.04 | 308.04 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20314 | 0.20314 | 0.20314 | 0.0 | 0.07 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 1.0631 | 1.0631 | 1.0631 | 0.0 | 0.34 Other | | 0.1378 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759549 ave 759549 max 759549 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5191e+06 ave 1.5191e+06 max 1.5191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519098 Ave neighs/atom = 189.887 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.323807606682, Press = -1.12357455145322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58253.197 -58253.197 -58601.987 -58601.987 337.33677 337.33677 45761.563 45761.563 4545.3632 4545.3632 25000 -58261.75 -58261.75 -58603.007 -58603.007 330.05025 330.05025 45824.546 45824.546 -1870.9006 -1870.9006 Loop time of 312.331 on 1 procs for 1000 steps with 8000 atoms Performance: 0.277 ns/day, 86.759 hours/ns, 3.202 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.16 | 311.16 | 311.16 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18304 | 0.18304 | 0.18304 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.86136 | 0.86136 | 0.86136 | 0.0 | 0.28 Other | | 0.1259 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759694 ave 759694 max 759694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51939e+06 ave 1.51939e+06 max 1.51939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519388 Ave neighs/atom = 189.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.273813992758, Press = 1.00864712980409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58261.75 -58261.75 -58603.007 -58603.007 330.05025 330.05025 45824.546 45824.546 -1870.9006 -1870.9006 26000 -58255.546 -58255.546 -58598.973 -58598.973 332.14992 332.14992 45801.36 45801.36 777.74761 777.74761 Loop time of 310.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.279 ns/day, 86.167 hours/ns, 3.224 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 309.01 | 309.01 | 309.01 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24308 | 0.24308 | 0.24308 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.84942 | 0.84942 | 0.84942 | 0.0 | 0.27 Other | | 0.09798 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759580 ave 759580 max 759580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51916e+06 ave 1.51916e+06 max 1.51916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519160 Ave neighs/atom = 189.895 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.267862580895, Press = -2.6788207637558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58255.546 -58255.546 -58598.973 -58598.973 332.14992 332.14992 45801.36 45801.36 777.74761 777.74761 27000 -58256.802 -58256.802 -58599.711 -58599.711 331.64901 331.64901 45804.907 45804.907 334.03786 334.03786 Loop time of 308.649 on 1 procs for 1000 steps with 8000 atoms Performance: 0.280 ns/day, 85.736 hours/ns, 3.240 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.48 | 307.48 | 307.48 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18318 | 0.18318 | 0.18318 | 0.0 | 0.06 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.90988 | 0.90988 | 0.90988 | 0.0 | 0.29 Other | | 0.07761 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759589 ave 759589 max 759589 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51918e+06 ave 1.51918e+06 max 1.51918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519178 Ave neighs/atom = 189.897 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.301268882501, Press = 1.8760825841575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58256.802 -58256.802 -58599.711 -58599.711 331.64901 331.64901 45804.907 45804.907 334.03786 334.03786 28000 -58254.755 -58254.755 -58599.376 -58599.376 333.305 333.305 45825.386 45825.386 -1466.342 -1466.342 Loop time of 302.756 on 1 procs for 1000 steps with 8000 atoms Performance: 0.285 ns/day, 84.099 hours/ns, 3.303 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.57 | 301.57 | 301.57 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18306 | 0.18306 | 0.18306 | 0.0 | 0.06 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.88844 | 0.88844 | 0.88844 | 0.0 | 0.29 Other | | 0.1177 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759618 ave 759618 max 759618 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519236 Ave neighs/atom = 189.905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.359365424411, Press = -2.41697999394698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58254.755 -58254.755 -58599.376 -58599.376 333.305 333.305 45825.386 45825.386 -1466.342 -1466.342 29000 -58248.302 -58248.302 -58596.658 -58596.658 336.91703 336.91703 45779.014 45779.014 3329.0986 3329.0986 Loop time of 285.844 on 1 procs for 1000 steps with 8000 atoms Performance: 0.302 ns/day, 79.401 hours/ns, 3.498 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 284.77 | 284.77 | 284.77 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21815 | 0.21815 | 0.21815 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.7817 | 0.7817 | 0.7817 | 0.0 | 0.27 Other | | 0.07772 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759588 ave 759588 max 759588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51918e+06 ave 1.51918e+06 max 1.51918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519176 Ave neighs/atom = 189.897 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.375742408308, Press = 1.1713560618851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58248.302 -58248.302 -58596.658 -58596.658 336.91703 336.91703 45779.014 45779.014 3329.0986 3329.0986 30000 -58256.136 -58256.136 -58601.31 -58601.31 333.8395 333.8395 45859.632 45859.632 -4932.7682 -4932.7682 Loop time of 275.722 on 1 procs for 1000 steps with 8000 atoms Performance: 0.313 ns/day, 76.590 hours/ns, 3.627 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.62 | 274.62 | 274.62 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26253 | 0.26253 | 0.26253 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.74793 | 0.74793 | 0.74793 | 0.0 | 0.27 Other | | 0.08758 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759631 ave 759631 max 759631 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51926e+06 ave 1.51926e+06 max 1.51926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519262 Ave neighs/atom = 189.908 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.327979322734, Press = 0.755736784795759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58256.136 -58256.136 -58601.31 -58601.31 333.8395 333.8395 45859.632 45859.632 -4932.7682 -4932.7682 31000 -58259.342 -58259.342 -58600.595 -58600.595 330.04658 330.04658 45770.38 45770.38 3574.0575 3574.0575 Loop time of 258.817 on 1 procs for 1000 steps with 8000 atoms Performance: 0.334 ns/day, 71.894 hours/ns, 3.864 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.8 | 257.8 | 257.8 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17157 | 0.17157 | 0.17157 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.7894 | 0.7894 | 0.7894 | 0.0 | 0.31 Other | | 0.05733 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759482 ave 759482 max 759482 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51896e+06 ave 1.51896e+06 max 1.51896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518964 Ave neighs/atom = 189.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.299296781114, Press = -3.70433984538479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58259.342 -58259.342 -58600.595 -58600.595 330.04658 330.04658 45770.38 45770.38 3574.0575 3574.0575 32000 -58251.948 -58251.948 -58596.579 -58596.579 333.31448 333.31448 45813.527 45813.527 -189.71433 -189.71433 Loop time of 250.778 on 1 procs for 1000 steps with 8000 atoms Performance: 0.345 ns/day, 69.660 hours/ns, 3.988 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.77 | 249.77 | 249.77 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28175 | 0.28175 | 0.28175 | 0.0 | 0.11 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.62201 | 0.62201 | 0.62201 | 0.0 | 0.25 Other | | 0.1074 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759568 ave 759568 max 759568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51914e+06 ave 1.51914e+06 max 1.51914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519136 Ave neighs/atom = 189.892 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.238313613024, Press = 2.00705587616429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58251.948 -58251.948 -58596.579 -58596.579 333.31448 333.31448 45813.527 45813.527 -189.71433 -189.71433 33000 -58257.52 -58257.52 -58599.057 -58599.057 330.32162 330.32162 45816.557 45816.557 -635.91112 -635.91112 Loop time of 270.916 on 1 procs for 1000 steps with 8000 atoms Performance: 0.319 ns/day, 75.255 hours/ns, 3.691 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.88 | 269.88 | 269.88 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20789 | 0.20789 | 0.20789 | 0.0 | 0.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.78427 | 0.78427 | 0.78427 | 0.0 | 0.29 Other | | 0.03953 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759539 ave 759539 max 759539 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51908e+06 ave 1.51908e+06 max 1.51908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519078 Ave neighs/atom = 189.885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.218018181176, Press = -1.19955011585942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58257.52 -58257.52 -58599.057 -58599.057 330.32162 330.32162 45816.557 45816.557 -635.91112 -635.91112 34000 -58247.645 -58247.645 -58594.809 -58594.809 335.76426 335.76426 45799.748 45799.748 1208.759 1208.759 Loop time of 303.447 on 1 procs for 1000 steps with 8000 atoms Performance: 0.285 ns/day, 84.291 hours/ns, 3.295 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.23 | 302.23 | 302.23 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24302 | 0.24302 | 0.24302 | 0.0 | 0.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.80489 | 0.80489 | 0.80489 | 0.0 | 0.27 Other | | 0.1717 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759523 ave 759523 max 759523 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51905e+06 ave 1.51905e+06 max 1.51905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519046 Ave neighs/atom = 189.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.226329839677, Press = 1.00427166667406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58247.645 -58247.645 -58594.809 -58594.809 335.76426 335.76426 45799.748 45799.748 1208.759 1208.759 35000 -58256.268 -58256.268 -58599.219 -58599.219 331.68993 331.68993 45837.283 45837.283 -2696.5019 -2696.5019 Loop time of 302.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 84.022 hours/ns, 3.306 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.26 | 301.26 | 301.26 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20465 | 0.20465 | 0.20465 | 0.0 | 0.07 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.88765 | 0.88765 | 0.88765 | 0.0 | 0.29 Other | | 0.1321 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759497 ave 759497 max 759497 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51899e+06 ave 1.51899e+06 max 1.51899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518994 Ave neighs/atom = 189.874 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.251187651427, Press = -0.274991879833849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58256.268 -58256.268 -58599.219 -58599.219 331.68993 331.68993 45837.283 45837.283 -2696.5019 -2696.5019 36000 -58248.707 -58248.707 -58598.984 -58598.984 338.77482 338.77482 45771.08 45771.08 3764.8242 3764.8242 Loop time of 290.719 on 1 procs for 1000 steps with 8000 atoms Performance: 0.297 ns/day, 80.755 hours/ns, 3.440 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 289.67 | 289.67 | 289.67 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25736 | 0.25736 | 0.25736 | 0.0 | 0.09 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.6919 | 0.6919 | 0.6919 | 0.0 | 0.24 Other | | 0.09914 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759487 ave 759487 max 759487 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51897e+06 ave 1.51897e+06 max 1.51897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518974 Ave neighs/atom = 189.872 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.284113668385, Press = -1.84957175995123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58248.707 -58248.707 -58598.984 -58598.984 338.77482 338.77482 45771.08 45771.08 3764.8242 3764.8242 37000 -58255.02 -58255.02 -58600.983 -58600.983 334.60316 334.60316 45827.442 45827.442 -1674.7495 -1674.7495 Loop time of 285.881 on 1 procs for 1000 steps with 8000 atoms Performance: 0.302 ns/day, 79.411 hours/ns, 3.498 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 284.72 | 284.72 | 284.72 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19286 | 0.19286 | 0.19286 | 0.0 | 0.07 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.84592 | 0.84592 | 0.84592 | 0.0 | 0.30 Other | | 0.1212 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759556 ave 759556 max 759556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51911e+06 ave 1.51911e+06 max 1.51911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519112 Ave neighs/atom = 189.889 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.253626016322, Press = 2.81179010497787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58255.02 -58255.02 -58600.983 -58600.983 334.60316 334.60316 45827.442 45827.442 -1674.7495 -1674.7495 38000 -58255.38 -58255.38 -58601.151 -58601.151 334.41646 334.41646 45812.889 45812.889 -548.6122 -548.6122 Loop time of 257.845 on 1 procs for 1000 steps with 8000 atoms Performance: 0.335 ns/day, 71.624 hours/ns, 3.878 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.9 | 256.9 | 256.9 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29333 | 0.29333 | 0.29333 | 0.0 | 0.11 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.5861 | 0.5861 | 0.5861 | 0.0 | 0.23 Other | | 0.06117 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759511 ave 759511 max 759511 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51902e+06 ave 1.51902e+06 max 1.51902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519022 Ave neighs/atom = 189.878 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.233307316127, Press = -2.06831231528597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58255.38 -58255.38 -58601.151 -58601.151 334.41646 334.41646 45812.889 45812.889 -548.6122 -548.6122 39000 -58253.371 -58253.371 -58596.995 -58596.995 332.33993 332.33993 45793.906 45793.906 1698.1439 1698.1439 Loop time of 267.544 on 1 procs for 1000 steps with 8000 atoms Performance: 0.323 ns/day, 74.318 hours/ns, 3.738 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.48 | 266.48 | 266.48 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23247 | 0.23247 | 0.23247 | 0.0 | 0.09 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.74673 | 0.74673 | 0.74673 | 0.0 | 0.28 Other | | 0.08081 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759539 ave 759539 max 759539 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51908e+06 ave 1.51908e+06 max 1.51908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519078 Ave neighs/atom = 189.885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.225992294366, Press = 1.72630355686467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58253.371 -58253.371 -58596.995 -58596.995 332.33993 332.33993 45793.906 45793.906 1698.1439 1698.1439 40000 -58258.251 -58258.251 -58596.116 -58596.116 326.77033 326.77033 45830.004 45830.004 -1835.1029 -1835.1029 Loop time of 266.608 on 1 procs for 1000 steps with 8000 atoms Performance: 0.324 ns/day, 74.058 hours/ns, 3.751 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.74 | 265.74 | 265.74 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20275 | 0.20275 | 0.20275 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.56513 | 0.56513 | 0.56513 | 0.0 | 0.21 Other | | 0.1016 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759576 ave 759576 max 759576 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51915e+06 ave 1.51915e+06 max 1.51915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519152 Ave neighs/atom = 189.894 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.265111257159, Press = -0.588338239966031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58258.251 -58258.251 -58596.116 -58596.116 326.77033 326.77033 45830.004 45830.004 -1835.1029 -1835.1029 41000 -58252.786 -58252.786 -58596.464 -58596.464 332.39221 332.39221 45784.708 45784.708 2628.3062 2628.3062 Loop time of 253.099 on 1 procs for 1000 steps with 8000 atoms Performance: 0.341 ns/day, 70.305 hours/ns, 3.951 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.93 | 251.93 | 251.93 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15292 | 0.15292 | 0.15292 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.86798 | 0.86798 | 0.86798 | 0.0 | 0.34 Other | | 0.1432 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759523 ave 759523 max 759523 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51905e+06 ave 1.51905e+06 max 1.51905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519046 Ave neighs/atom = 189.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 45810.0073111046 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0