# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.35871958732605*${_u_distance} variable latticeconst_converted equal 4.35871958732605*1 lattice bcc ${latticeconst_converted} lattice bcc 4.35871958732605 Lattice spacing in x,y,z = 4.35872 4.35872 4.35872 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (43.5872 43.5872 43.5872) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000329971 secs variable mass_converted equal 151.964*${_u_mass} variable mass_converted equal 151.964*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Eu mass 1 ${mass_converted} mass 1 151.964 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 82808.8570436932 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 82808.8570436932/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 82808.8570436932/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 82808.8570436932/(1*1*${_u_distance}) variable V0_metal equal 82808.8570436932/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 82808.8570436932*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 82808.8570436932 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6768.4903 -6768.4903 -6844.2376 -6844.2376 293.15 293.15 82808.857 82808.857 977.05181 977.05181 1000 -6740.7243 -6740.7243 -6817.1124 -6817.1124 295.62979 295.62979 83237.365 83237.365 520.87131 520.87131 Loop time of 50.392 on 1 procs for 1000 steps with 2000 atoms Performance: 1.715 ns/day, 13.998 hours/ns, 19.844 timesteps/s 23.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.594 | 49.594 | 49.594 | 0.0 | 98.42 Neigh | 0.1641 | 0.1641 | 0.1641 | 0.0 | 0.33 Comm | 0.14875 | 0.14875 | 0.14875 | 0.0 | 0.30 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29724 | 0.29724 | 0.29724 | 0.0 | 0.59 Other | | 0.1882 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 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: 1.76623e+06 ave 1.76623e+06 max 1.76623e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1766230 Ave neighs/atom = 883.115 Neighbor list builds = 1 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6740.7243 -6740.7243 -6817.1124 -6817.1124 295.62979 295.62979 83237.365 83237.365 520.87131 520.87131 2000 -6780.1775 -6780.1775 -6857.6713 -6857.6713 299.90877 299.90877 83022.818 83022.818 79.026144 79.026144 Loop time of 52.2792 on 1 procs for 1000 steps with 2000 atoms Performance: 1.653 ns/day, 14.522 hours/ns, 19.128 timesteps/s 23.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.335 | 51.335 | 51.335 | 0.0 | 98.19 Neigh | 0.35187 | 0.35187 | 0.35187 | 0.0 | 0.67 Comm | 0.29884 | 0.29884 | 0.29884 | 0.0 | 0.57 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.27675 | 0.27675 | 0.27675 | 0.0 | 0.53 Other | | 0.0171 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12835 ave 12835 max 12835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7576e+06 ave 1.7576e+06 max 1.7576e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757598 Ave neighs/atom = 878.799 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6780.1775 -6780.1775 -6857.6713 -6857.6713 299.90877 299.90877 83022.818 83022.818 79.026144 79.026144 3000 -6838.5857 -6838.5857 -6910.5176 -6910.5176 278.38371 278.38371 82636.287 82636.287 692.0721 692.0721 Loop time of 50.9544 on 1 procs for 1000 steps with 2000 atoms Performance: 1.696 ns/day, 14.154 hours/ns, 19.625 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.571 | 49.571 | 49.571 | 0.0 | 97.29 Neigh | 0.56586 | 0.56586 | 0.56586 | 0.0 | 1.11 Comm | 0.31159 | 0.31159 | 0.31159 | 0.0 | 0.61 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.48842 | 0.48842 | 0.48842 | 0.0 | 0.96 Other | | 0.01701 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12689 ave 12689 max 12689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75831e+06 ave 1.75831e+06 max 1.75831e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1758310 Ave neighs/atom = 879.155 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6838.5857 -6838.5857 -6910.5176 -6910.5176 278.38371 278.38371 82636.287 82636.287 692.0721 692.0721 4000 -6820.5116 -6820.5116 -6899.5566 -6899.5566 305.91257 305.91257 82832.463 82832.463 -334.68063 -334.68063 Loop time of 49.3411 on 1 procs for 1000 steps with 2000 atoms Performance: 1.751 ns/day, 13.706 hours/ns, 20.267 timesteps/s 24.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.641 | 48.641 | 48.641 | 0.0 | 98.58 Neigh | 0.12822 | 0.12822 | 0.12822 | 0.0 | 0.26 Comm | 0.23802 | 0.23802 | 0.23802 | 0.0 | 0.48 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.20794 | 0.20794 | 0.20794 | 0.0 | 0.42 Other | | 0.1258 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12703 ave 12703 max 12703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75639e+06 ave 1.75639e+06 max 1.75639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756386 Ave neighs/atom = 878.193 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6820.5116 -6820.5116 -6899.5566 -6899.5566 305.91257 305.91257 82832.463 82832.463 -334.68063 -334.68063 5000 -6831.6377 -6831.6377 -6906.6373 -6906.6373 290.25632 290.25632 82719.598 82719.598 481.83889 481.83889 Loop time of 46.9434 on 1 procs for 1000 steps with 2000 atoms Performance: 1.841 ns/day, 13.040 hours/ns, 21.302 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.11 | 46.11 | 46.11 | 0.0 | 98.22 Neigh | 0.15705 | 0.15705 | 0.15705 | 0.0 | 0.33 Comm | 0.29635 | 0.29635 | 0.29635 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34331 | 0.34331 | 0.34331 | 0.0 | 0.73 Other | | 0.03677 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12648 ave 12648 max 12648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75679e+06 ave 1.75679e+06 max 1.75679e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756790 Ave neighs/atom = 878.395 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 296.566617040856, Press = 34.5182521185425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6831.6377 -6831.6377 -6906.6373 -6906.6373 290.25632 290.25632 82719.598 82719.598 481.83889 481.83889 6000 -6833.4836 -6833.4836 -6909.7302 -6909.7302 295.08234 295.08234 82622.673 82622.673 1519.6881 1519.6881 Loop time of 47.4023 on 1 procs for 1000 steps with 2000 atoms Performance: 1.823 ns/day, 13.167 hours/ns, 21.096 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.532 | 46.532 | 46.532 | 0.0 | 98.16 Neigh | 0.27799 | 0.27799 | 0.27799 | 0.0 | 0.59 Comm | 0.21811 | 0.21811 | 0.21811 | 0.0 | 0.46 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.32488 | 0.32488 | 0.32488 | 0.0 | 0.69 Other | | 0.04915 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12676 ave 12676 max 12676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75852e+06 ave 1.75852e+06 max 1.75852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1758518 Ave neighs/atom = 879.259 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.419911042174, Press = 22.7996118136015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6833.4836 -6833.4836 -6909.7302 -6909.7302 295.08234 295.08234 82622.673 82622.673 1519.6881 1519.6881 7000 -6832.7281 -6832.7281 -6909.8951 -6909.8951 298.64419 298.64419 82763.691 82763.691 -314.87162 -314.87162 Loop time of 49.7211 on 1 procs for 1000 steps with 2000 atoms Performance: 1.738 ns/day, 13.811 hours/ns, 20.112 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.891 | 48.891 | 48.891 | 0.0 | 98.33 Neigh | 0.17667 | 0.17667 | 0.17667 | 0.0 | 0.36 Comm | 0.33176 | 0.33176 | 0.33176 | 0.0 | 0.67 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.27398 | 0.27398 | 0.27398 | 0.0 | 0.55 Other | | 0.04804 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12665 ave 12665 max 12665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.758e+06 ave 1.758e+06 max 1.758e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1758000 Ave neighs/atom = 879 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.573431516176, Press = 9.03179480853401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6832.7281 -6832.7281 -6909.8951 -6909.8951 298.64419 298.64419 82763.691 82763.691 -314.87162 -314.87162 8000 -6831.496 -6831.496 -6907.7935 -6907.7935 295.27907 295.27907 82740.06 82740.06 310.4924 310.4924 Loop time of 49.1341 on 1 procs for 1000 steps with 2000 atoms Performance: 1.758 ns/day, 13.648 hours/ns, 20.352 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.416 | 48.416 | 48.416 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3251 | 0.3251 | 0.3251 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.33697 | 0.33697 | 0.33697 | 0.0 | 0.69 Other | | 0.05627 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12649 ave 12649 max 12649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75669e+06 ave 1.75669e+06 max 1.75669e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756694 Ave neighs/atom = 878.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.952251229582, Press = 1.52066880402577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6831.496 -6831.496 -6907.7935 -6907.7935 295.27907 295.27907 82740.06 82740.06 310.4924 310.4924 9000 -6834.1681 -6834.1681 -6908.5371 -6908.5371 287.81557 287.81557 82832.827 82832.827 -1010.2185 -1010.2185 Loop time of 45.6266 on 1 procs for 1000 steps with 2000 atoms Performance: 1.894 ns/day, 12.674 hours/ns, 21.917 timesteps/s 26.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.059 | 45.059 | 45.059 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32754 | 0.32754 | 0.32754 | 0.0 | 0.72 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22248 | 0.22248 | 0.22248 | 0.0 | 0.49 Other | | 0.01719 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12659 ave 12659 max 12659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75707e+06 ave 1.75707e+06 max 1.75707e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757068 Ave neighs/atom = 878.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.788015568115, Press = 1.60337208607886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6834.1681 -6834.1681 -6908.5371 -6908.5371 287.81557 287.81557 82832.827 82832.827 -1010.2185 -1010.2185 10000 -6831.044 -6831.044 -6906.9003 -6906.9003 293.57153 293.57153 82894.446 82894.446 -1652.6698 -1652.6698 Loop time of 46.435 on 1 procs for 1000 steps with 2000 atoms Performance: 1.861 ns/day, 12.899 hours/ns, 21.535 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.598 | 45.598 | 45.598 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34761 | 0.34761 | 0.34761 | 0.0 | 0.75 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.36219 | 0.36219 | 0.36219 | 0.0 | 0.78 Other | | 0.1275 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12675 ave 12675 max 12675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75555e+06 ave 1.75555e+06 max 1.75555e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755548 Ave neighs/atom = 877.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.795509231907, Press = -0.023119452008266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6831.044 -6831.044 -6906.9003 -6906.9003 293.57153 293.57153 82894.446 82894.446 -1652.6698 -1652.6698 11000 -6835.0112 -6835.0112 -6909.0874 -6909.0874 286.68249 286.68249 82792.841 82792.841 -642.97208 -642.97208 Loop time of 49.5263 on 1 procs for 1000 steps with 2000 atoms Performance: 1.745 ns/day, 13.757 hours/ns, 20.191 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.799 | 48.799 | 48.799 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33767 | 0.33767 | 0.33767 | 0.0 | 0.68 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.3719 | 0.3719 | 0.3719 | 0.0 | 0.75 Other | | 0.01751 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12637 ave 12637 max 12637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75395e+06 ave 1.75395e+06 max 1.75395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753950 Ave neighs/atom = 876.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.66593165985, Press = -1.06162547264216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6835.0112 -6835.0112 -6909.0874 -6909.0874 286.68249 286.68249 82792.841 82792.841 -642.97208 -642.97208 12000 -6830.7523 -6830.7523 -6907.8211 -6907.8211 298.26423 298.26423 82756.521 82756.521 -6.3161736 -6.3161736 Loop time of 46.3663 on 1 procs for 1000 steps with 2000 atoms Performance: 1.863 ns/day, 12.880 hours/ns, 21.567 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.494 | 45.494 | 45.494 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29534 | 0.29534 | 0.29534 | 0.0 | 0.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.43956 | 0.43956 | 0.43956 | 0.0 | 0.95 Other | | 0.1373 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12653 ave 12653 max 12653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75573e+06 ave 1.75573e+06 max 1.75573e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755732 Ave neighs/atom = 877.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.664399780561, Press = -0.71252721297651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6830.7523 -6830.7523 -6907.8211 -6907.8211 298.26423 298.26423 82756.521 82756.521 -6.3161736 -6.3161736 13000 -6835.7788 -6835.7788 -6911.2811 -6911.2811 292.20186 292.20186 82696.648 82696.648 461.25385 461.25385 Loop time of 41.904 on 1 procs for 1000 steps with 2000 atoms Performance: 2.062 ns/day, 11.640 hours/ns, 23.864 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.094 | 41.094 | 41.094 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40877 | 0.40877 | 0.40877 | 0.0 | 0.98 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2538 | 0.2538 | 0.2538 | 0.0 | 0.61 Other | | 0.1476 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12661 ave 12661 max 12661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75672e+06 ave 1.75672e+06 max 1.75672e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756718 Ave neighs/atom = 878.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.689900631569, Press = 1.50135632396531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6835.7788 -6835.7788 -6911.2811 -6911.2811 292.20186 292.20186 82696.648 82696.648 461.25385 461.25385 14000 -6832.0392 -6832.0392 -6908.4151 -6908.4151 295.58258 295.58258 82732.177 82732.177 188.76495 188.76495 Loop time of 40.2951 on 1 procs for 1000 steps with 2000 atoms Performance: 2.144 ns/day, 11.193 hours/ns, 24.817 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.822 | 39.822 | 39.822 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16567 | 0.16567 | 0.16567 | 0.0 | 0.41 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.24016 | 0.24016 | 0.24016 | 0.0 | 0.60 Other | | 0.06686 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12680 ave 12680 max 12680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75794e+06 ave 1.75794e+06 max 1.75794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757942 Ave neighs/atom = 878.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.496211793209, Press = -0.140886673460997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6832.0392 -6832.0392 -6908.4151 -6908.4151 295.58258 295.58258 82732.177 82732.177 188.76495 188.76495 15000 -6830.7177 -6830.7177 -6907.1295 -6907.1295 295.72162 295.72162 82709.749 82709.749 767.99172 767.99172 Loop time of 38.5063 on 1 procs for 1000 steps with 2000 atoms Performance: 2.244 ns/day, 10.696 hours/ns, 25.970 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.931 | 37.931 | 37.931 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29709 | 0.29709 | 0.29709 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26167 | 0.26167 | 0.26167 | 0.0 | 0.68 Other | | 0.01675 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12669 ave 12669 max 12669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7574e+06 ave 1.7574e+06 max 1.7574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757400 Ave neighs/atom = 878.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.49405637694, Press = -0.299090184134873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6830.7177 -6830.7177 -6907.1295 -6907.1295 295.72162 295.72162 82709.749 82709.749 767.99172 767.99172 16000 -6833.5199 -6833.5199 -6909.5656 -6909.5656 294.30446 294.30446 82648.888 82648.888 1206.9561 1206.9561 Loop time of 38.7545 on 1 procs for 1000 steps with 2000 atoms Performance: 2.229 ns/day, 10.765 hours/ns, 25.803 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.192 | 38.192 | 38.192 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26388 | 0.26388 | 0.26388 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28043 | 0.28043 | 0.28043 | 0.0 | 0.72 Other | | 0.01835 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12663 ave 12663 max 12663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75771e+06 ave 1.75771e+06 max 1.75771e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757708 Ave neighs/atom = 878.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.347161944153, Press = -0.560194387376606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6833.5199 -6833.5199 -6909.5656 -6909.5656 294.30446 294.30446 82648.888 82648.888 1206.9561 1206.9561 17000 -6835.9442 -6835.9442 -6911.4701 -6911.4701 292.29324 292.29324 82707.535 82707.535 233.75241 233.75241 Loop time of 37.9312 on 1 procs for 1000 steps with 2000 atoms Performance: 2.278 ns/day, 10.536 hours/ns, 26.364 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.285 | 37.285 | 37.285 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26695 | 0.26695 | 0.26695 | 0.0 | 0.70 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.34185 | 0.34185 | 0.34185 | 0.0 | 0.90 Other | | 0.03749 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12691 ave 12691 max 12691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75851e+06 ave 1.75851e+06 max 1.75851e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1758506 Ave neighs/atom = 879.253 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.459783473872, Press = -0.634900336752551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6835.9442 -6835.9442 -6911.4701 -6911.4701 292.29324 292.29324 82707.535 82707.535 233.75241 233.75241 18000 -6831.8034 -6831.8034 -6908.6349 -6908.6349 297.34572 297.34572 82761.52 82761.52 -144.56706 -144.56706 Loop time of 37.5884 on 1 procs for 1000 steps with 2000 atoms Performance: 2.299 ns/day, 10.441 hours/ns, 26.604 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.171 | 37.171 | 37.171 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19873 | 0.19873 | 0.19873 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20114 | 0.20114 | 0.20114 | 0.0 | 0.54 Other | | 0.01739 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12657 ave 12657 max 12657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75756e+06 ave 1.75756e+06 max 1.75756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757564 Ave neighs/atom = 878.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.405127237433, Press = 1.1632983923716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6831.8034 -6831.8034 -6908.6349 -6908.6349 297.34572 297.34572 82761.52 82761.52 -144.56706 -144.56706 19000 -6830.6013 -6830.6013 -6908.3128 -6908.3128 300.75169 300.75169 82729.701 82729.701 338.43553 338.43553 Loop time of 36.5925 on 1 procs for 1000 steps with 2000 atoms Performance: 2.361 ns/day, 10.165 hours/ns, 27.328 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.039 | 36.039 | 36.039 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26641 | 0.26641 | 0.26641 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23045 | 0.23045 | 0.23045 | 0.0 | 0.63 Other | | 0.05695 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12663 ave 12663 max 12663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75657e+06 ave 1.75657e+06 max 1.75657e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756566 Ave neighs/atom = 878.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.332381386474, Press = 1.67273083868342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6830.6013 -6830.6013 -6908.3128 -6908.3128 300.75169 300.75169 82729.701 82729.701 338.43553 338.43553 20000 -6835.2561 -6835.2561 -6909.3072 -6909.3072 286.58549 286.58549 82785.801 82785.801 -524.09438 -524.09438 Loop time of 35.9775 on 1 procs for 1000 steps with 2000 atoms Performance: 2.401 ns/day, 9.994 hours/ns, 27.795 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.192 | 35.192 | 35.192 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42598 | 0.42598 | 0.42598 | 0.0 | 1.18 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2522 | 0.2522 | 0.2522 | 0.0 | 0.70 Other | | 0.1074 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12678 ave 12678 max 12678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75705e+06 ave 1.75705e+06 max 1.75705e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757046 Ave neighs/atom = 878.523 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.326941657221, Press = 1.13155558423333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6835.2561 -6835.2561 -6909.3072 -6909.3072 286.58549 286.58549 82785.801 82785.801 -524.09438 -524.09438 21000 -6831.2296 -6831.2296 -6907.8409 -6907.8409 296.49353 296.49353 82784.531 82784.531 -247.5053 -247.5053 Loop time of 35.1234 on 1 procs for 1000 steps with 2000 atoms Performance: 2.460 ns/day, 9.756 hours/ns, 28.471 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.552 | 34.552 | 34.552 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1947 | 0.1947 | 0.1947 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34 | 0.34 | 0.34 | 0.0 | 0.97 Other | | 0.03699 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12637 ave 12637 max 12637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7558e+06 ave 1.7558e+06 max 1.7558e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755796 Ave neighs/atom = 877.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.339668200757, Press = 0.290796237852276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6831.2296 -6831.2296 -6907.8409 -6907.8409 296.49353 296.49353 82784.531 82784.531 -247.5053 -247.5053 22000 -6833.8509 -6833.8509 -6909.2613 -6909.2613 291.84576 291.84576 82830.717 82830.717 -1104.9593 -1104.9593 Loop time of 37.1073 on 1 procs for 1000 steps with 2000 atoms Performance: 2.328 ns/day, 10.308 hours/ns, 26.949 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.344 | 36.344 | 36.344 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30577 | 0.30577 | 0.30577 | 0.0 | 0.82 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.40048 | 0.40048 | 0.40048 | 0.0 | 1.08 Other | | 0.05719 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12660 ave 12660 max 12660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75579e+06 ave 1.75579e+06 max 1.75579e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755788 Ave neighs/atom = 877.894 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.237806892972, Press = -0.539022640646815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6833.8509 -6833.8509 -6909.2613 -6909.2613 291.84576 291.84576 82830.717 82830.717 -1104.9593 -1104.9593 23000 -6832.1942 -6832.1942 -6907.351 -6907.351 290.86468 290.86468 82807.636 82807.636 -516.95331 -516.95331 Loop time of 37.9466 on 1 procs for 1000 steps with 2000 atoms Performance: 2.277 ns/day, 10.541 hours/ns, 26.353 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.319 | 37.319 | 37.319 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34456 | 0.34456 | 0.34456 | 0.0 | 0.91 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23339 | 0.23339 | 0.23339 | 0.0 | 0.62 Other | | 0.04961 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12659 ave 12659 max 12659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75532e+06 ave 1.75532e+06 max 1.75532e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755316 Ave neighs/atom = 877.658 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.258608630963, Press = -0.0987200917415153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6832.1942 -6832.1942 -6907.351 -6907.351 290.86468 290.86468 82807.636 82807.636 -516.95331 -516.95331 24000 -6830.7152 -6830.7152 -6907.7219 -6907.7219 298.02398 298.02398 82832.942 82832.942 -943.53631 -943.53631 Loop time of 35.4545 on 1 procs for 1000 steps with 2000 atoms Performance: 2.437 ns/day, 9.848 hours/ns, 28.205 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.864 | 34.864 | 34.864 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17454 | 0.17454 | 0.17454 | 0.0 | 0.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.33955 | 0.33955 | 0.33955 | 0.0 | 0.96 Other | | 0.0766 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12659 ave 12659 max 12659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75579e+06 ave 1.75579e+06 max 1.75579e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755792 Ave neighs/atom = 877.896 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.291713118483, Press = -0.78219701111727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6830.7152 -6830.7152 -6907.7219 -6907.7219 298.02398 298.02398 82832.942 82832.942 -943.53631 -943.53631 25000 -6828.209 -6828.209 -6905.1621 -6905.1621 297.81664 297.81664 82799.084 82799.084 -240.51442 -240.51442 Loop time of 36.5565 on 1 procs for 1000 steps with 2000 atoms Performance: 2.363 ns/day, 10.155 hours/ns, 27.355 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.753 | 35.753 | 35.753 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45554 | 0.45554 | 0.45554 | 0.0 | 1.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29076 | 0.29076 | 0.29076 | 0.0 | 0.80 Other | | 0.05753 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12663 ave 12663 max 12663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75529e+06 ave 1.75529e+06 max 1.75529e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755290 Ave neighs/atom = 877.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.490279985316, Press = -0.377953631438057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6828.209 -6828.209 -6905.1621 -6905.1621 297.81664 297.81664 82799.084 82799.084 -240.51442 -240.51442 26000 -6833.9553 -6833.9553 -6908.6151 -6908.6151 288.94137 288.94137 82772.094 82772.094 -326.35136 -326.35136 Loop time of 37.3851 on 1 procs for 1000 steps with 2000 atoms Performance: 2.311 ns/day, 10.385 hours/ns, 26.749 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.779 | 36.779 | 36.779 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15642 | 0.15642 | 0.15642 | 0.0 | 0.42 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.3815 | 0.3815 | 0.3815 | 0.0 | 1.02 Other | | 0.06773 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12649 ave 12649 max 12649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75568e+06 ave 1.75568e+06 max 1.75568e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755682 Ave neighs/atom = 877.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.559050242486, Press = 0.288266404709594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6833.9553 -6833.9553 -6908.6151 -6908.6151 288.94137 288.94137 82772.094 82772.094 -326.35136 -326.35136 27000 -6832.1863 -6832.1863 -6907.7056 -6907.7056 292.2672 292.2672 82797.661 82797.661 -498.34103 -498.34103 Loop time of 42.0462 on 1 procs for 1000 steps with 2000 atoms Performance: 2.055 ns/day, 11.680 hours/ns, 23.783 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.405 | 41.405 | 41.405 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2604 | 0.2604 | 0.2604 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31294 | 0.31294 | 0.31294 | 0.0 | 0.74 Other | | 0.06802 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12651 ave 12651 max 12651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75629e+06 ave 1.75629e+06 max 1.75629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756294 Ave neighs/atom = 878.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.698532098566, Press = 0.563354791302945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -6832.1863 -6832.1863 -6907.7056 -6907.7056 292.2672 292.2672 82797.661 82797.661 -498.34103 -498.34103 28000 -6830.7593 -6830.7593 -6908.305 -6908.305 300.10997 300.10997 82739.9 82739.9 179.70278 179.70278 Loop time of 40.5805 on 1 procs for 1000 steps with 2000 atoms Performance: 2.129 ns/day, 11.272 hours/ns, 24.642 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.15 | 40.15 | 40.15 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16775 | 0.16775 | 0.16775 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2149 | 0.2149 | 0.2149 | 0.0 | 0.53 Other | | 0.04757 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12643 ave 12643 max 12643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75602e+06 ave 1.75602e+06 max 1.75602e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756024 Ave neighs/atom = 878.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.728034597087, Press = -0.542166483866185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -6830.7593 -6830.7593 -6908.305 -6908.305 300.10997 300.10997 82739.9 82739.9 179.70278 179.70278 29000 -6832.4586 -6832.4586 -6906.3569 -6906.3569 285.99415 285.99415 82737.551 82737.551 437.1643 437.1643 Loop time of 42.1237 on 1 procs for 1000 steps with 2000 atoms Performance: 2.051 ns/day, 11.701 hours/ns, 23.740 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.474 | 41.474 | 41.474 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24824 | 0.24824 | 0.24824 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.33326 | 0.33326 | 0.33326 | 0.0 | 0.79 Other | | 0.06818 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12681 ave 12681 max 12681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75713e+06 ave 1.75713e+06 max 1.75713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757130 Ave neighs/atom = 878.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.844080078596, Press = -0.224537204655494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -6832.4586 -6832.4586 -6906.3569 -6906.3569 285.99415 285.99415 82737.551 82737.551 437.1643 437.1643 30000 -6831.8803 -6831.8803 -6908.8316 -6908.8316 297.80983 297.80983 82803.243 82803.243 -651.36788 -651.36788 Loop time of 41.0233 on 1 procs for 1000 steps with 2000 atoms Performance: 2.106 ns/day, 11.395 hours/ns, 24.376 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.429 | 40.429 | 40.429 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19596 | 0.19596 | 0.19596 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32131 | 0.32131 | 0.32131 | 0.0 | 0.78 Other | | 0.07689 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12661 ave 12661 max 12661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75645e+06 ave 1.75645e+06 max 1.75645e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756446 Ave neighs/atom = 878.223 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.866079802777, Press = 0.800863772091902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -6831.8803 -6831.8803 -6908.8316 -6908.8316 297.80983 297.80983 82803.243 82803.243 -651.36788 -651.36788 31000 -6834.9697 -6834.9697 -6909.1683 -6909.1683 287.15629 287.15629 82849.72 82849.72 -1296.1555 -1296.1555 Loop time of 38.7858 on 1 procs for 1000 steps with 2000 atoms Performance: 2.228 ns/day, 10.774 hours/ns, 25.783 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.144 | 38.144 | 38.144 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25552 | 0.25552 | 0.25552 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.36898 | 0.36898 | 0.36898 | 0.0 | 0.95 Other | | 0.0173 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12675 ave 12675 max 12675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75564e+06 ave 1.75564e+06 max 1.75564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755636 Ave neighs/atom = 877.818 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.82809820122, Press = -0.368156115267589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -6834.9697 -6834.9697 -6909.1683 -6909.1683 287.15629 287.15629 82849.72 82849.72 -1296.1555 -1296.1555 32000 -6829.1362 -6829.1362 -6905.2987 -6905.2987 294.75663 294.75663 82936.392 82936.392 -2011.2349 -2011.2349 Loop time of 37.4907 on 1 procs for 1000 steps with 2000 atoms Performance: 2.305 ns/day, 10.414 hours/ns, 26.673 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.938 | 36.938 | 36.938 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23576 | 0.23576 | 0.23576 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26021 | 0.26021 | 0.26021 | 0.0 | 0.69 Other | | 0.05688 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12665 ave 12665 max 12665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75468e+06 ave 1.75468e+06 max 1.75468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754680 Ave neighs/atom = 877.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.891152622521, Press = -0.787315322291094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -6829.1362 -6829.1362 -6905.2987 -6905.2987 294.75663 294.75663 82936.392 82936.392 -2011.2349 -2011.2349 33000 -6832.8685 -6832.8685 -6907.3341 -6907.3341 288.18992 288.18992 82756.319 82756.319 68.6937 68.6937 Loop time of 35.758 on 1 procs for 1000 steps with 2000 atoms Performance: 2.416 ns/day, 9.933 hours/ns, 27.966 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.173 | 35.173 | 35.173 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25649 | 0.25649 | 0.25649 | 0.0 | 0.72 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31153 | 0.31153 | 0.31153 | 0.0 | 0.87 Other | | 0.01726 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12656 ave 12656 max 12656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75318e+06 ave 1.75318e+06 max 1.75318e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753184 Ave neighs/atom = 876.592 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.937142311994, Press = -0.709921739972884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -6832.8685 -6832.8685 -6907.3341 -6907.3341 288.18992 288.18992 82756.319 82756.319 68.6937 68.6937 34000 -6834.9821 -6834.9821 -6908.8805 -6908.8805 285.99438 285.99438 82836.915 82836.915 -1159.5699 -1159.5699 Loop time of 35.0605 on 1 procs for 1000 steps with 2000 atoms Performance: 2.464 ns/day, 9.739 hours/ns, 28.522 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.425 | 34.425 | 34.425 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27764 | 0.27764 | 0.27764 | 0.0 | 0.79 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.32082 | 0.32082 | 0.32082 | 0.0 | 0.92 Other | | 0.03735 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12638 ave 12638 max 12638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75649e+06 ave 1.75649e+06 max 1.75649e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756486 Ave neighs/atom = 878.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.96272166422, Press = -0.560116568141381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -6834.9821 -6834.9821 -6908.8805 -6908.8805 285.99438 285.99438 82836.915 82836.915 -1159.5699 -1159.5699 35000 -6829.4717 -6829.4717 -6905.9793 -6905.9793 296.09234 296.09234 82739.957 82739.957 414.66192 414.66192 Loop time of 33.4953 on 1 procs for 1000 steps with 2000 atoms Performance: 2.579 ns/day, 9.304 hours/ns, 29.855 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.111 | 33.111 | 33.111 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19638 | 0.19638 | 0.19638 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17077 | 0.17077 | 0.17077 | 0.0 | 0.51 Other | | 0.01706 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12662 ave 12662 max 12662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75523e+06 ave 1.75523e+06 max 1.75523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755234 Ave neighs/atom = 877.617 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.97180036189, Press = -0.490313319875453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -6829.4717 -6829.4717 -6905.9793 -6905.9793 296.09234 296.09234 82739.957 82739.957 414.66192 414.66192 36000 -6832.0636 -6832.0636 -6908.133 -6908.133 294.39652 294.39652 82717.289 82717.289 525.21437 525.21437 Loop time of 31.4844 on 1 procs for 1000 steps with 2000 atoms Performance: 2.744 ns/day, 8.746 hours/ns, 31.762 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.987 | 30.987 | 30.987 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15712 | 0.15712 | 0.15712 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28194 | 0.28194 | 0.28194 | 0.0 | 0.90 Other | | 0.05863 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12663 ave 12663 max 12663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75639e+06 ave 1.75639e+06 max 1.75639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756388 Ave neighs/atom = 878.194 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 82755.077935108 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0