# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.9211411714553863*${_u_distance} variable latticeconst_converted equal 3.9211411714553863*1 lattice fcc ${latticeconst_converted} lattice fcc 3.92114117145539 Lattice spacing in x,y,z = 3.92114 3.92114 3.92114 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (39.2114 39.2114 39.2114) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00048399 secs variable mass_converted equal 106.42*${_u_mass} variable mass_converted equal 106.42*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 pair_coeff * * Pd mass 1 ${mass_converted} mass 1 106.42 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60288.9104073646 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60288.9104073646/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60288.9104073646/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60288.9104073646/(1*1*${_u_distance}) variable V0_metal equal 60288.9104073646/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60288.9104073646*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60288.9104073646 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -20632.58 -20632.58 -20794.451 -20794.451 313.15 313.15 60288.91 60288.91 2867.8482 2867.8482 1000 -20464.491 -20464.491 -20634.996 -20634.996 329.8522 329.8522 60325.788 60325.788 1374.3887 1374.3887 Loop time of 23.367 on 1 procs for 1000 steps with 4000 atoms Performance: 3.698 ns/day, 6.491 hours/ns, 42.795 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.906 | 22.906 | 22.906 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15543 | 0.15543 | 0.15543 | 0.0 | 0.67 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.28409 | 0.28409 | 0.28409 | 0.0 | 1.22 Other | | 0.02161 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -20464.491 -20464.491 -20634.996 -20634.996 329.8522 329.8522 60325.788 60325.788 1374.3887 1374.3887 2000 -20472.75 -20472.75 -20633.92 -20633.92 311.79417 311.79417 60380.767 60380.767 -1645.3551 -1645.3551 Loop time of 35.0505 on 1 procs for 1000 steps with 4000 atoms Performance: 2.465 ns/day, 9.736 hours/ns, 28.530 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.553 | 34.553 | 34.553 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11344 | 0.11344 | 0.11344 | 0.0 | 0.32 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.32282 | 0.32282 | 0.32282 | 0.0 | 0.92 Other | | 0.06138 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800318 ave 800318 max 800318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800318 Ave neighs/atom = 200.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -20472.75 -20472.75 -20633.92 -20633.92 311.79417 311.79417 60380.767 60380.767 -1645.3551 -1645.3551 3000 -20472.922 -20472.922 -20637.728 -20637.728 318.8296 318.8296 60363.85 60363.85 -452.26518 -452.26518 Loop time of 38.4108 on 1 procs for 1000 steps with 4000 atoms Performance: 2.249 ns/day, 10.670 hours/ns, 26.034 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.806 | 37.806 | 37.806 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15176 | 0.15176 | 0.15176 | 0.0 | 0.40 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.37141 | 0.37141 | 0.37141 | 0.0 | 0.97 Other | | 0.0812 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800212 ave 800212 max 800212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800212 Ave neighs/atom = 200.053 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -20472.922 -20472.922 -20637.728 -20637.728 318.8296 318.8296 60363.85 60363.85 -452.26518 -452.26518 4000 -20469.082 -20469.082 -20640.687 -20640.687 331.98186 331.98186 60407.619 60407.619 -3531.3827 -3531.3827 Loop time of 37.6053 on 1 procs for 1000 steps with 4000 atoms Performance: 2.298 ns/day, 10.446 hours/ns, 26.592 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.07 | 37.07 | 37.07 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13328 | 0.13328 | 0.13328 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.36104 | 0.36104 | 0.36104 | 0.0 | 0.96 Other | | 0.04133 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800260 ave 800260 max 800260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800260 Ave neighs/atom = 200.065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -20469.082 -20469.082 -20640.687 -20640.687 331.98186 331.98186 60407.619 60407.619 -3531.3827 -3531.3827 5000 -20473.391 -20473.391 -20630.974 -20630.974 304.85446 304.85446 60362.343 60362.343 -551.41222 -551.41222 Loop time of 37.929 on 1 procs for 1000 steps with 4000 atoms Performance: 2.278 ns/day, 10.536 hours/ns, 26.365 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.474 | 37.474 | 37.474 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13299 | 0.13299 | 0.13299 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30112 | 0.30112 | 0.30112 | 0.0 | 0.79 Other | | 0.02098 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800210 ave 800210 max 800210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800210 Ave neighs/atom = 200.053 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.773101369164, Press = -19.1693433343846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -20473.391 -20473.391 -20630.974 -20630.974 304.85446 304.85446 60362.343 60362.343 -551.41222 -551.41222 6000 -20471.261 -20471.261 -20633.915 -20633.915 314.66505 314.66505 60331.229 60331.229 1374.1557 1374.1557 Loop time of 38.6831 on 1 procs for 1000 steps with 4000 atoms Performance: 2.234 ns/day, 10.745 hours/ns, 25.851 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.192 | 38.192 | 38.192 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17345 | 0.17345 | 0.17345 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29631 | 0.29631 | 0.29631 | 0.0 | 0.77 Other | | 0.02143 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800216 ave 800216 max 800216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800216 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.584647575202, Press = -8.96751698101726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -20471.261 -20471.261 -20633.915 -20633.915 314.66505 314.66505 60331.229 60331.229 1374.1557 1374.1557 7000 -20470.92 -20470.92 -20629.915 -20629.915 307.58581 307.58581 60290.795 60290.795 3954.7575 3954.7575 Loop time of 37.443 on 1 procs for 1000 steps with 4000 atoms Performance: 2.308 ns/day, 10.401 hours/ns, 26.707 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.722 | 36.722 | 36.722 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.133 | 0.133 | 0.133 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.5268 | 0.5268 | 0.5268 | 0.0 | 1.41 Other | | 0.06132 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800288 ave 800288 max 800288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800288 Ave neighs/atom = 200.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.022831519825, Press = 18.9271130207967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -20470.92 -20470.92 -20629.915 -20629.915 307.58581 307.58581 60290.795 60290.795 3954.7575 3954.7575 8000 -20471.749 -20471.749 -20636.685 -20636.685 319.07867 319.07867 60374.252 60374.252 -1200.2791 -1200.2791 Loop time of 38.2524 on 1 procs for 1000 steps with 4000 atoms Performance: 2.259 ns/day, 10.626 hours/ns, 26.142 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.63 | 37.63 | 37.63 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15373 | 0.15373 | 0.15373 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38743 | 0.38743 | 0.38743 | 0.0 | 1.01 Other | | 0.08141 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800316 ave 800316 max 800316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800316 Ave neighs/atom = 200.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.969111406279, Press = 18.1745736160166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -20471.749 -20471.749 -20636.685 -20636.685 319.07867 319.07867 60374.252 60374.252 -1200.2791 -1200.2791 9000 -20474.821 -20474.821 -20634.851 -20634.851 309.58972 309.58972 60376.444 60376.444 -1654.1977 -1654.1977 Loop time of 36.464 on 1 procs for 1000 steps with 4000 atoms Performance: 2.369 ns/day, 10.129 hours/ns, 27.424 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.851 | 35.851 | 35.851 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11411 | 0.11411 | 0.11411 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47758 | 0.47758 | 0.47758 | 0.0 | 1.31 Other | | 0.02161 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800226 ave 800226 max 800226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800226 Ave neighs/atom = 200.056 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.495146000177, Press = 0.255569672610738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -20474.821 -20474.821 -20634.851 -20634.851 309.58972 309.58972 60376.444 60376.444 -1654.1977 -1654.1977 10000 -20470.283 -20470.283 -20636.111 -20636.111 320.80556 320.80556 60343.646 60343.646 677.7297 677.7297 Loop time of 36.553 on 1 procs for 1000 steps with 4000 atoms Performance: 2.364 ns/day, 10.154 hours/ns, 27.358 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.991 | 35.991 | 35.991 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13384 | 0.13384 | 0.13384 | 0.0 | 0.37 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.38677 | 0.38677 | 0.38677 | 0.0 | 1.06 Other | | 0.04145 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800274 ave 800274 max 800274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800274 Ave neighs/atom = 200.069 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.508598449302, Press = -1.20555998171176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -20470.283 -20470.283 -20636.111 -20636.111 320.80556 320.80556 60343.646 60343.646 677.7297 677.7297 11000 -20468.864 -20468.864 -20631.651 -20631.651 314.92237 314.92237 60318.007 60318.007 2181.3022 2181.3022 Loop time of 35.447 on 1 procs for 1000 steps with 4000 atoms Performance: 2.437 ns/day, 9.846 hours/ns, 28.211 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.999 | 34.999 | 34.999 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073461 | 0.073461 | 0.073461 | 0.0 | 0.21 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.33272 | 0.33272 | 0.33272 | 0.0 | 0.94 Other | | 0.04139 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800210 ave 800210 max 800210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800210 Ave neighs/atom = 200.053 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.577943436303, Press = 6.63053824087873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -20468.864 -20468.864 -20631.651 -20631.651 314.92237 314.92237 60318.007 60318.007 2181.3022 2181.3022 12000 -20471.869 -20471.869 -20635.829 -20635.829 317.19153 317.19153 60366.134 60366.134 -1093.3512 -1093.3512 Loop time of 34.7305 on 1 procs for 1000 steps with 4000 atoms Performance: 2.488 ns/day, 9.647 hours/ns, 28.793 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.119 | 34.119 | 34.119 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15335 | 0.15335 | 0.15335 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41651 | 0.41651 | 0.41651 | 0.0 | 1.20 Other | | 0.04124 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800356 ave 800356 max 800356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800356 Ave neighs/atom = 200.089 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.922159435734, Press = 4.37648359535921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -20471.869 -20471.869 -20635.829 -20635.829 317.19153 317.19153 60366.134 60366.134 -1093.3512 -1093.3512 13000 -20470.226 -20470.226 -20630.468 -20630.468 309.99795 309.99795 60355.677 60355.677 -336.71535 -336.71535 Loop time of 35.1837 on 1 procs for 1000 steps with 4000 atoms Performance: 2.456 ns/day, 9.773 hours/ns, 28.422 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.733 | 34.733 | 34.733 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16372 | 0.16372 | 0.16372 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26542 | 0.26542 | 0.26542 | 0.0 | 0.75 Other | | 0.0211 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800270 ave 800270 max 800270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800270 Ave neighs/atom = 200.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.975828773176, Press = 1.4061092173148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -20470.226 -20470.226 -20630.468 -20630.468 309.99795 309.99795 60355.677 60355.677 -336.71535 -336.71535 14000 -20469.738 -20469.738 -20633.313 -20633.313 316.4454 316.4454 60316.77 60316.77 2271.2104 2271.2104 Loop time of 34.3927 on 1 procs for 1000 steps with 4000 atoms Performance: 2.512 ns/day, 9.554 hours/ns, 29.076 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.021 | 34.021 | 34.021 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10462 | 0.10462 | 0.10462 | 0.0 | 0.30 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.24552 | 0.24552 | 0.24552 | 0.0 | 0.71 Other | | 0.0217 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800312 ave 800312 max 800312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800312 Ave neighs/atom = 200.078 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242723534982, Press = 2.01307391323243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -20469.738 -20469.738 -20633.313 -20633.313 316.4454 316.4454 60316.77 60316.77 2271.2104 2271.2104 15000 -20469.252 -20469.252 -20631.388 -20631.388 313.66361 313.66361 60329.104 60329.104 1337.7643 1337.7643 Loop time of 33.729 on 1 procs for 1000 steps with 4000 atoms Performance: 2.562 ns/day, 9.369 hours/ns, 29.648 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.237 | 33.237 | 33.237 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10374 | 0.10374 | 0.10374 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32679 | 0.32679 | 0.32679 | 0.0 | 0.97 Other | | 0.06131 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800326 ave 800326 max 800326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800326 Ave neighs/atom = 200.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.194052940568, Press = 7.05902763627457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -20469.252 -20469.252 -20631.388 -20631.388 313.66361 313.66361 60329.104 60329.104 1337.7643 1337.7643 16000 -20471.702 -20471.702 -20631.043 -20631.043 308.25484 308.25484 60412.679 60412.679 -4140.405 -4140.405 Loop time of 31.7832 on 1 procs for 1000 steps with 4000 atoms Performance: 2.718 ns/day, 8.829 hours/ns, 31.463 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.262 | 31.262 | 31.262 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11366 | 0.11366 | 0.11366 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36591 | 0.36591 | 0.36591 | 0.0 | 1.15 Other | | 0.04143 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800292 ave 800292 max 800292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800292 Ave neighs/atom = 200.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.081881043872, Press = 0.570629747775533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -20471.702 -20471.702 -20631.043 -20631.043 308.25484 308.25484 60412.679 60412.679 -4140.405 -4140.405 17000 -20475.007 -20475.007 -20639.101 -20639.101 317.45102 317.45102 60357.61 60357.61 -246.89863 -246.89863 Loop time of 31.0363 on 1 procs for 1000 steps with 4000 atoms Performance: 2.784 ns/day, 8.621 hours/ns, 32.220 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.61 | 30.61 | 30.61 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13375 | 0.13375 | 0.13375 | 0.0 | 0.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25112 | 0.25112 | 0.25112 | 0.0 | 0.81 Other | | 0.04134 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800224 ave 800224 max 800224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800224 Ave neighs/atom = 200.056 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.930667741919, Press = -0.894667191622092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -20475.007 -20475.007 -20639.101 -20639.101 317.45102 317.45102 60357.61 60357.61 -246.89863 -246.89863 18000 -20466.66 -20466.66 -20631.009 -20631.009 317.94393 317.94393 60345.581 60345.581 714.51859 714.51859 Loop time of 31.0929 on 1 procs for 1000 steps with 4000 atoms Performance: 2.779 ns/day, 8.637 hours/ns, 32.162 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.59 | 30.59 | 30.59 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13363 | 0.13363 | 0.13363 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32817 | 0.32817 | 0.32817 | 0.0 | 1.06 Other | | 0.04139 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800216 ave 800216 max 800216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800216 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.986239408339, Press = 3.73317540058644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -20466.66 -20466.66 -20631.009 -20631.009 317.94393 317.94393 60345.581 60345.581 714.51859 714.51859 19000 -20474.928 -20474.928 -20633.376 -20633.376 306.52873 306.52873 60391.744 60391.744 -2429.7709 -2429.7709 Loop time of 27.952 on 1 procs for 1000 steps with 4000 atoms Performance: 3.091 ns/day, 7.764 hours/ns, 35.776 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.5 | 27.5 | 27.5 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1144 | 0.1144 | 0.1144 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31657 | 0.31657 | 0.31657 | 0.0 | 1.13 Other | | 0.02136 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800274 ave 800274 max 800274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800274 Ave neighs/atom = 200.069 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.042829190314, Press = 2.55855103926412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -20474.928 -20474.928 -20633.376 -20633.376 306.52873 306.52873 60391.744 60391.744 -2429.7709 -2429.7709 20000 -20469.824 -20469.824 -20632.387 -20632.387 314.48909 314.48909 60354.022 60354.022 44.940677 44.940677 Loop time of 24.7805 on 1 procs for 1000 steps with 4000 atoms Performance: 3.487 ns/day, 6.883 hours/ns, 40.354 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.367 | 24.367 | 24.367 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073768 | 0.073768 | 0.073768 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26824 | 0.26824 | 0.26824 | 0.0 | 1.08 Other | | 0.07148 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800232 ave 800232 max 800232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800232 Ave neighs/atom = 200.058 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.929273522964, Press = -0.176070047289311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -20469.824 -20469.824 -20632.387 -20632.387 314.48909 314.48909 60354.022 60354.022 44.940677 44.940677 21000 -20477.477 -20477.477 -20635.755 -20635.755 306.19807 306.19807 60321.455 60321.455 1767.2183 1767.2183 Loop time of 29.3788 on 1 procs for 1000 steps with 4000 atoms Performance: 2.941 ns/day, 8.161 hours/ns, 34.038 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.008 | 29.008 | 29.008 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11377 | 0.11377 | 0.11377 | 0.0 | 0.39 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.21536 | 0.21536 | 0.21536 | 0.0 | 0.73 Other | | 0.04135 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800248 ave 800248 max 800248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800248 Ave neighs/atom = 200.062 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.902172007797, Press = 1.87279248565547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -20477.477 -20477.477 -20635.755 -20635.755 306.19807 306.19807 60321.455 60321.455 1767.2183 1767.2183 22000 -20470.942 -20470.942 -20635.134 -20635.134 317.63924 317.63924 60346.849 60346.849 540.69967 540.69967 Loop time of 26.4514 on 1 procs for 1000 steps with 4000 atoms Performance: 3.266 ns/day, 7.348 hours/ns, 37.805 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.109 | 26.109 | 26.109 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094252 | 0.094252 | 0.094252 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22621 | 0.22621 | 0.22621 | 0.0 | 0.86 Other | | 0.02197 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800330 ave 800330 max 800330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800330 Ave neighs/atom = 200.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.802302409311, Press = 1.98409020220781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -20470.942 -20470.942 -20635.134 -20635.134 317.63924 317.63924 60346.849 60346.849 540.69967 540.69967 23000 -20476.645 -20476.645 -20636.289 -20636.289 308.84123 308.84123 60362.371 60362.371 -769.73959 -769.73959 Loop time of 24.1047 on 1 procs for 1000 steps with 4000 atoms Performance: 3.584 ns/day, 6.696 hours/ns, 41.486 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.784 | 23.784 | 23.784 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073861 | 0.073861 | 0.073861 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2048 | 0.2048 | 0.2048 | 0.0 | 0.85 Other | | 0.04154 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800240 ave 800240 max 800240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800240 Ave neighs/atom = 200.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.771911673059, Press = 2.89074359695523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -20476.645 -20476.645 -20636.289 -20636.289 308.84123 308.84123 60362.371 60362.371 -769.73959 -769.73959 24000 -20471.859 -20471.859 -20633.583 -20633.583 312.86515 312.86515 60372.69 60372.69 -1339.599 -1339.599 Loop time of 22.9181 on 1 procs for 1000 steps with 4000 atoms Performance: 3.770 ns/day, 6.366 hours/ns, 43.634 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.498 | 22.498 | 22.498 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073921 | 0.073921 | 0.073921 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30447 | 0.30447 | 0.30447 | 0.0 | 1.33 Other | | 0.04153 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800214 ave 800214 max 800214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800214 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.766103473526, Press = 1.79246049214884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -20471.859 -20471.859 -20633.583 -20633.583 312.86515 312.86515 60372.69 60372.69 -1339.599 -1339.599 25000 -20472.048 -20472.048 -20630.004 -20630.004 305.57506 305.57506 60337.056 60337.056 958.79725 958.79725 Loop time of 22.6503 on 1 procs for 1000 steps with 4000 atoms Performance: 3.815 ns/day, 6.292 hours/ns, 44.149 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.328 | 22.328 | 22.328 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074138 | 0.074138 | 0.074138 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22637 | 0.22637 | 0.22637 | 0.0 | 1.00 Other | | 0.02177 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800298 ave 800298 max 800298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800298 Ave neighs/atom = 200.075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.778183811174, Press = 0.812106612541515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -20472.048 -20472.048 -20630.004 -20630.004 305.57506 305.57506 60337.056 60337.056 958.79725 958.79725 26000 -20470.745 -20470.745 -20631.06 -20631.06 310.14111 310.14111 60330.69 60330.69 1130.5819 1130.5819 Loop time of 21.9967 on 1 procs for 1000 steps with 4000 atoms Performance: 3.928 ns/day, 6.110 hours/ns, 45.461 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.677 | 21.677 | 21.677 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093684 | 0.093684 | 0.093684 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18432 | 0.18432 | 0.18432 | 0.0 | 0.84 Other | | 0.04123 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800358 ave 800358 max 800358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800358 Ave neighs/atom = 200.089 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.80413734515, Press = 1.35647130084454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -20470.745 -20470.745 -20631.06 -20631.06 310.14111 310.14111 60330.69 60330.69 1130.5819 1130.5819 27000 -20474.326 -20474.326 -20637.041 -20637.041 314.78255 314.78255 60362.376 60362.376 -757.48534 -757.48534 Loop time of 21.8794 on 1 procs for 1000 steps with 4000 atoms Performance: 3.949 ns/day, 6.078 hours/ns, 45.705 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.58 | 21.58 | 21.58 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053501 | 0.053501 | 0.053501 | 0.0 | 0.24 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.20424 | 0.20424 | 0.20424 | 0.0 | 0.93 Other | | 0.04123 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800300 ave 800300 max 800300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800300 Ave neighs/atom = 200.075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.756861649977, Press = 0.962738208410118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -20474.326 -20474.326 -20637.041 -20637.041 314.78255 314.78255 60362.376 60362.376 -757.48534 -757.48534 28000 -20472.044 -20472.044 -20632.46 -20632.46 310.33615 310.33615 60311.869 60311.869 2535.908 2535.908 Loop time of 22.6981 on 1 procs for 1000 steps with 4000 atoms Performance: 3.806 ns/day, 6.305 hours/ns, 44.057 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.338 | 22.338 | 22.338 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11419 | 0.11419 | 0.11419 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22466 | 0.22466 | 0.22466 | 0.0 | 0.99 Other | | 0.02141 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800222 ave 800222 max 800222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800222 Ave neighs/atom = 200.055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.825006738062, Press = 0.592293165397204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -20472.044 -20472.044 -20632.46 -20632.46 310.33615 310.33615 60311.869 60311.869 2535.908 2535.908 29000 -20474.837 -20474.837 -20632.232 -20632.232 304.48999 304.48999 60331.329 60331.329 1213.3441 1213.3441 Loop time of 21.8082 on 1 procs for 1000 steps with 4000 atoms Performance: 3.962 ns/day, 6.058 hours/ns, 45.854 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.418 | 21.418 | 21.418 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11426 | 0.11426 | 0.11426 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25478 | 0.25478 | 0.25478 | 0.0 | 1.17 Other | | 0.02149 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800402 ave 800402 max 800402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800402 Ave neighs/atom = 200.101 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.843460842964, Press = 3.1574983680143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -20474.837 -20474.837 -20632.232 -20632.232 304.48999 304.48999 60331.329 60331.329 1213.3441 1213.3441 30000 -20469.074 -20469.074 -20631.889 -20631.889 314.97663 314.97663 60396.955 60396.955 -2943.5019 -2943.5019 Loop time of 21.8794 on 1 procs for 1000 steps with 4000 atoms Performance: 3.949 ns/day, 6.078 hours/ns, 45.705 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.559 | 21.559 | 21.559 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11438 | 0.11438 | 0.11438 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18456 | 0.18456 | 0.18456 | 0.0 | 0.84 Other | | 0.02133 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800300 ave 800300 max 800300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800300 Ave neighs/atom = 200.075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.888916977955, Press = 0.552391646398035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -20469.074 -20469.074 -20631.889 -20631.889 314.97663 314.97663 60396.955 60396.955 -2943.5019 -2943.5019 31000 -20468.949 -20468.949 -20633.328 -20633.328 318.00167 318.00167 60359.485 60359.485 -550.69399 -550.69399 Loop time of 21.5496 on 1 procs for 1000 steps with 4000 atoms Performance: 4.009 ns/day, 5.986 hours/ns, 46.405 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.307 | 21.307 | 21.307 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053848 | 0.053848 | 0.053848 | 0.0 | 0.25 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16697 | 0.16697 | 0.16697 | 0.0 | 0.77 Other | | 0.02143 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800218 ave 800218 max 800218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800218 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.839133623245, Press = -0.653404546924208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -20468.949 -20468.949 -20633.328 -20633.328 318.00167 318.00167 60359.485 60359.485 -550.69399 -550.69399 32000 -20472.368 -20472.368 -20634.156 -20634.156 312.99005 312.99005 60327.003 60327.003 1517.2175 1517.2175 Loop time of 22.8518 on 1 procs for 1000 steps with 4000 atoms Performance: 3.781 ns/day, 6.348 hours/ns, 43.760 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.45 | 22.45 | 22.45 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074058 | 0.074058 | 0.074058 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30581 | 0.30581 | 0.30581 | 0.0 | 1.34 Other | | 0.02148 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800280 ave 800280 max 800280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800280 Ave neighs/atom = 200.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.891875730323, Press = 1.4183197669162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -20472.368 -20472.368 -20634.156 -20634.156 312.99005 312.99005 60327.003 60327.003 1517.2175 1517.2175 33000 -20470.536 -20470.536 -20633.638 -20633.638 315.53331 315.53331 60349.956 60349.956 -78.556863 -78.556863 Loop time of 22.2 on 1 procs for 1000 steps with 4000 atoms Performance: 3.892 ns/day, 6.167 hours/ns, 45.045 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.838 | 21.838 | 21.838 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09538 | 0.09538 | 0.09538 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24489 | 0.24489 | 0.24489 | 0.0 | 1.10 Other | | 0.02156 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800252 ave 800252 max 800252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800252 Ave neighs/atom = 200.063 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.889897871367, Press = 0.82647474100063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -20470.536 -20470.536 -20633.638 -20633.638 315.53331 315.53331 60349.956 60349.956 -78.556863 -78.556863 34000 -20476.337 -20476.337 -20632.542 -20632.542 302.18772 302.18772 60346.208 60346.208 1.9006045 1.9006045 Loop time of 21.2991 on 1 procs for 1000 steps with 4000 atoms Performance: 4.057 ns/day, 5.916 hours/ns, 46.950 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.978 | 20.978 | 20.978 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0545 | 0.0545 | 0.0545 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24465 | 0.24465 | 0.24465 | 0.0 | 1.15 Other | | 0.02159 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800362 ave 800362 max 800362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800362 Ave neighs/atom = 200.09 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.85231823526, Press = 0.33030219038653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -20476.337 -20476.337 -20632.542 -20632.542 302.18772 302.18772 60346.208 60346.208 1.9006045 1.9006045 35000 -20470.504 -20470.504 -20634.529 -20634.529 317.31763 317.31763 60337.67 60337.67 885.74823 885.74823 Loop time of 27.2744 on 1 procs for 1000 steps with 4000 atoms Performance: 3.168 ns/day, 7.576 hours/ns, 36.664 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.87 | 26.87 | 26.87 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08795 | 0.08795 | 0.08795 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25494 | 0.25494 | 0.25494 | 0.0 | 0.93 Other | | 0.06147 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800266 ave 800266 max 800266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800266 Ave neighs/atom = 200.066 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.837397862627, Press = 0.615012771674321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -20470.504 -20470.504 -20634.529 -20634.529 317.31763 317.31763 60337.67 60337.67 885.74823 885.74823 36000 -20476.1 -20476.1 -20633.848 -20633.848 305.17589 305.17589 60339.565 60339.565 561.85943 561.85943 Loop time of 28.6815 on 1 procs for 1000 steps with 4000 atoms Performance: 3.012 ns/day, 7.967 hours/ns, 34.866 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.282 | 28.282 | 28.282 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053221 | 0.053221 | 0.053221 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30501 | 0.30501 | 0.30501 | 0.0 | 1.06 Other | | 0.04133 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800244 ave 800244 max 800244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800244 Ave neighs/atom = 200.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.770412540791, Press = 2.02625956741044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -20476.1 -20476.1 -20633.848 -20633.848 305.17589 305.17589 60339.565 60339.565 561.85943 561.85943 37000 -20469.02 -20469.02 -20630.475 -20630.475 312.34542 312.34542 60389.928 60389.928 -2476.1673 -2476.1673 Loop time of 28.3892 on 1 procs for 1000 steps with 4000 atoms Performance: 3.043 ns/day, 7.886 hours/ns, 35.225 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.971 | 27.971 | 27.971 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073731 | 0.073731 | 0.073731 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30356 | 0.30356 | 0.30356 | 0.0 | 1.07 Other | | 0.04115 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800292 ave 800292 max 800292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800292 Ave neighs/atom = 200.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.758035338334, Press = 0.127579147220035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -20469.02 -20469.02 -20630.475 -20630.475 312.34542 312.34542 60389.928 60389.928 -2476.1673 -2476.1673 38000 -20468.894 -20468.894 -20627.647 -20627.647 307.11838 307.11838 60332.762 60332.762 1196.2388 1196.2388 Loop time of 36.8565 on 1 procs for 1000 steps with 4000 atoms Performance: 2.344 ns/day, 10.238 hours/ns, 27.132 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.401 | 36.401 | 36.401 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072794 | 0.072794 | 0.072794 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32169 | 0.32169 | 0.32169 | 0.0 | 0.87 Other | | 0.06103 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800250 ave 800250 max 800250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800250 Ave neighs/atom = 200.062 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.775379387126, Press = -0.421666732609579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -20468.894 -20468.894 -20627.647 -20627.647 307.11838 307.11838 60332.762 60332.762 1196.2388 1196.2388 39000 -20472.743 -20472.743 -20633.339 -20633.339 310.68372 310.68372 60332.179 60332.179 1138.5238 1138.5238 Loop time of 39.6057 on 1 procs for 1000 steps with 4000 atoms Performance: 2.182 ns/day, 11.002 hours/ns, 25.249 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.139 | 39.139 | 39.139 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072212 | 0.072212 | 0.072212 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35401 | 0.35401 | 0.35401 | 0.0 | 0.89 Other | | 0.04076 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800338 ave 800338 max 800338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800338 Ave neighs/atom = 200.084 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.843252625054, Press = 1.18403313316826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -20472.743 -20472.743 -20633.339 -20633.339 310.68372 310.68372 60332.179 60332.179 1138.5238 1138.5238 40000 -20466.919 -20466.919 -20632.162 -20632.162 319.67418 319.67418 60374.422 60374.422 -1400.9893 -1400.9893 Loop time of 40.3209 on 1 procs for 1000 steps with 4000 atoms Performance: 2.143 ns/day, 11.200 hours/ns, 24.801 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.715 | 39.715 | 39.715 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12249 | 0.12249 | 0.12249 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42229 | 0.42229 | 0.42229 | 0.0 | 1.05 Other | | 0.06086 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800268 ave 800268 max 800268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800268 Ave neighs/atom = 200.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.867515294274, Press = 1.15219517454573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -20466.919 -20466.919 -20632.162 -20632.162 319.67418 319.67418 60374.422 60374.422 -1400.9893 -1400.9893 41000 -20474.113 -20474.113 -20634.669 -20634.669 310.60784 310.60784 60390.639 60390.639 -2640.6767 -2640.6767 Loop time of 40.8009 on 1 procs for 1000 steps with 4000 atoms Performance: 2.118 ns/day, 11.334 hours/ns, 24.509 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.207 | 40.207 | 40.207 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1121 | 0.1121 | 0.1121 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4406 | 0.4406 | 0.4406 | 0.0 | 1.08 Other | | 0.04088 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800242 ave 800242 max 800242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800242 Ave neighs/atom = 200.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.934799350189, Press = 0.0457756031302722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -20474.113 -20474.113 -20634.669 -20634.669 310.60784 310.60784 60390.639 60390.639 -2640.6767 -2640.6767 42000 -20467.619 -20467.619 -20631.1 -20631.1 316.26534 316.26534 60323.251 60323.251 1970.121 1970.121 Loop time of 39.8153 on 1 procs for 1000 steps with 4000 atoms Performance: 2.170 ns/day, 11.060 hours/ns, 25.116 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.24 | 39.24 | 39.24 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15004 | 0.15004 | 0.15004 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38471 | 0.38471 | 0.38471 | 0.0 | 0.97 Other | | 0.04085 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800214 ave 800214 max 800214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800214 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.961400456456, Press = -0.745951662940276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -20467.619 -20467.619 -20631.1 -20631.1 316.26534 316.26534 60323.251 60323.251 1970.121 1970.121 43000 -20470.604 -20470.604 -20636.964 -20636.964 321.83526 321.83526 60325.285 60325.285 1909.7807 1909.7807 Loop time of 41.4941 on 1 procs for 1000 steps with 4000 atoms Performance: 2.082 ns/day, 11.526 hours/ns, 24.100 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.858 | 40.858 | 40.858 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17276 | 0.17276 | 0.17276 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.42211 | 0.42211 | 0.42211 | 0.0 | 1.02 Other | | 0.04097 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800280 ave 800280 max 800280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800280 Ave neighs/atom = 200.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.001125427554, Press = 1.31003712017487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -20470.604 -20470.604 -20636.964 -20636.964 321.83526 321.83526 60325.285 60325.285 1909.7807 1909.7807 44000 -20469.185 -20469.185 -20632.388 -20632.388 315.72696 315.72696 60371.885 60371.885 -1323.4187 -1323.4187 Loop time of 39.1955 on 1 procs for 1000 steps with 4000 atoms Performance: 2.204 ns/day, 10.888 hours/ns, 25.513 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.458 | 38.458 | 38.458 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19398 | 0.19398 | 0.19398 | 0.0 | 0.49 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.48204 | 0.48204 | 0.48204 | 0.0 | 1.23 Other | | 0.06141 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800278 ave 800278 max 800278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800278 Ave neighs/atom = 200.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.9888732247, Press = 1.10622891971711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -20469.185 -20469.185 -20632.388 -20632.388 315.72696 315.72696 60371.885 60371.885 -1323.4187 -1323.4187 45000 -20476.072 -20476.072 -20634.423 -20634.423 306.34196 306.34196 60356.777 60356.777 -404.67176 -404.67176 Loop time of 37.0345 on 1 procs for 1000 steps with 4000 atoms Performance: 2.333 ns/day, 10.287 hours/ns, 27.002 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.52 | 36.52 | 36.52 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11212 | 0.11212 | 0.11212 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34069 | 0.34069 | 0.34069 | 0.0 | 0.92 Other | | 0.06124 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800240 ave 800240 max 800240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800240 Ave neighs/atom = 200.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.948232476059, Press = -0.0487581734561492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -20476.072 -20476.072 -20634.423 -20634.423 306.34196 306.34196 60356.777 60356.777 -404.67176 -404.67176 46000 -20470.076 -20470.076 -20633.16 -20633.16 315.49843 315.49843 60326.691 60326.691 1747.9719 1747.9719 Loop time of 38.0706 on 1 procs for 1000 steps with 4000 atoms Performance: 2.269 ns/day, 10.575 hours/ns, 26.267 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.465 | 37.465 | 37.465 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1121 | 0.1121 | 0.1121 | 0.0 | 0.29 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41263 | 0.41263 | 0.41263 | 0.0 | 1.08 Other | | 0.08085 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800252 ave 800252 max 800252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800252 Ave neighs/atom = 200.063 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.924830691397, Press = 0.614690489408723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -20470.076 -20470.076 -20633.16 -20633.16 315.49843 315.49843 60326.691 60326.691 1747.9719 1747.9719 47000 -20475.504 -20475.504 -20635.307 -20635.307 309.14906 309.14906 60355.076 60355.076 -129.40944 -129.40944 Loop time of 38.1287 on 1 procs for 1000 steps with 4000 atoms Performance: 2.266 ns/day, 10.591 hours/ns, 26.227 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.593 | 37.593 | 37.593 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19281 | 0.19281 | 0.19281 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28244 | 0.28244 | 0.28244 | 0.0 | 0.74 Other | | 0.06081 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800280 ave 800280 max 800280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800280 Ave neighs/atom = 200.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.927712322694, Press = 1.20627889370517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -20475.504 -20475.504 -20635.307 -20635.307 309.14906 309.14906 60355.076 60355.076 -129.40944 -129.40944 48000 -20470.342 -20470.342 -20634.966 -20634.966 318.47631 318.47631 60406.399 60406.399 -3361.1729 -3361.1729 Loop time of 39.2784 on 1 procs for 1000 steps with 4000 atoms Performance: 2.200 ns/day, 10.911 hours/ns, 25.459 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.721 | 38.721 | 38.721 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072172 | 0.072172 | 0.072172 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42397 | 0.42397 | 0.42397 | 0.0 | 1.08 Other | | 0.06105 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800238 ave 800238 max 800238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800238 Ave neighs/atom = 200.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.900558777508, Press = -0.211702957766538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -20470.342 -20470.342 -20634.966 -20634.966 318.47631 318.47631 60406.399 60406.399 -3361.1729 -3361.1729 49000 -20479.483 -20479.483 -20636.944 -20636.944 304.6205 304.6205 60324 60324 1853.1133 1853.1133 Loop time of 38.6523 on 1 procs for 1000 steps with 4000 atoms Performance: 2.235 ns/day, 10.737 hours/ns, 25.872 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.105 | 38.105 | 38.105 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18602 | 0.18602 | 0.18602 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32022 | 0.32022 | 0.32022 | 0.0 | 0.83 Other | | 0.04084 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800182 ave 800182 max 800182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800182 Ave neighs/atom = 200.046 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.861888921477, Press = -0.121992374788868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -20479.483 -20479.483 -20636.944 -20636.944 304.6205 304.6205 60324 60324 1853.1133 1853.1133 50000 -20468.794 -20468.794 -20631.838 -20631.838 315.41869 315.41869 60330.937 60330.937 1617.359 1617.359 Loop time of 38.1265 on 1 procs for 1000 steps with 4000 atoms Performance: 2.266 ns/day, 10.591 hours/ns, 26.228 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.593 | 37.593 | 37.593 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11206 | 0.11206 | 0.11206 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40072 | 0.40072 | 0.40072 | 0.0 | 1.05 Other | | 0.02085 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800206 ave 800206 max 800206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800206 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.84975437225, Press = 0.968309035539749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -20468.794 -20468.794 -20631.838 -20631.838 315.41869 315.41869 60330.937 60330.937 1617.359 1617.359 51000 -20470.871 -20470.871 -20631.37 -20631.37 310.49552 310.49552 60360.574 60360.574 -393.31275 -393.31275 Loop time of 37.8827 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.523 hours/ns, 26.397 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.273 | 37.273 | 37.273 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14173 | 0.14173 | 0.14173 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42344 | 0.42344 | 0.42344 | 0.0 | 1.12 Other | | 0.04462 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800324 ave 800324 max 800324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800324 Ave neighs/atom = 200.081 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.855959439282, Press = 1.05980419180851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -20470.871 -20470.871 -20631.37 -20631.37 310.49552 310.49552 60360.574 60360.574 -393.31275 -393.31275 52000 -20470.442 -20470.442 -20631.96 -20631.96 312.46761 312.46761 60367.82 60367.82 -1031.6093 -1031.6093 Loop time of 38.5433 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.706 hours/ns, 25.945 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.926 | 37.926 | 37.926 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15518 | 0.15518 | 0.15518 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38101 | 0.38101 | 0.38101 | 0.0 | 0.99 Other | | 0.0812 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800270 ave 800270 max 800270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800270 Ave neighs/atom = 200.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.920484494203, Press = -0.0248493574797435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -20470.442 -20470.442 -20631.96 -20631.96 312.46761 312.46761 60367.82 60367.82 -1031.6093 -1031.6093 53000 -20468.848 -20468.848 -20629.533 -20629.533 310.85479 310.85479 60319.455 60319.455 2173.3599 2173.3599 Loop time of 37.858 on 1 procs for 1000 steps with 4000 atoms Performance: 2.282 ns/day, 10.516 hours/ns, 26.414 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.276 | 37.276 | 37.276 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14043 | 0.14043 | 0.14043 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36035 | 0.36035 | 0.36035 | 0.0 | 0.95 Other | | 0.08101 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800274 ave 800274 max 800274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800274 Ave neighs/atom = 200.069 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.930108857877, Press = -0.0705713982918564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -20468.848 -20468.848 -20629.533 -20629.533 310.85479 310.85479 60319.455 60319.455 2173.3599 2173.3599 54000 -20473.143 -20473.143 -20634.689 -20634.689 312.52107 312.52107 60313.687 60313.687 2518.472 2518.472 Loop time of 38.7198 on 1 procs for 1000 steps with 4000 atoms Performance: 2.231 ns/day, 10.755 hours/ns, 25.827 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.157 | 38.157 | 38.157 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092176 | 0.092176 | 0.092176 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38981 | 0.38981 | 0.38981 | 0.0 | 1.01 Other | | 0.08093 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800306 ave 800306 max 800306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800306 Ave neighs/atom = 200.077 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.97480233354, Press = 1.41074555044273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -20473.143 -20473.143 -20634.689 -20634.689 312.52107 312.52107 60313.687 60313.687 2518.472 2518.472 55000 -20467.967 -20467.967 -20629.788 -20629.788 313.05392 313.05392 60390.456 60390.456 -2578.6125 -2578.6125 Loop time of 40.8222 on 1 procs for 1000 steps with 4000 atoms Performance: 2.116 ns/day, 11.339 hours/ns, 24.496 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.389 | 40.389 | 40.389 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091821 | 0.091821 | 0.091821 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28008 | 0.28008 | 0.28008 | 0.0 | 0.69 Other | | 0.06078 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800290 ave 800290 max 800290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800290 Ave neighs/atom = 200.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.003175393014, Press = 0.800245605768676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -20467.967 -20467.967 -20629.788 -20629.788 313.05392 313.05392 60390.456 60390.456 -2578.6125 -2578.6125 56000 -20475.179 -20475.179 -20634.528 -20634.528 308.26973 308.26973 60364.002 60364.002 -901.16203 -901.16203 Loop time of 36.8082 on 1 procs for 1000 steps with 4000 atoms Performance: 2.347 ns/day, 10.224 hours/ns, 27.168 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.338 | 36.338 | 36.338 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12185 | 0.12185 | 0.12185 | 0.0 | 0.33 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.32638 | 0.32638 | 0.32638 | 0.0 | 0.89 Other | | 0.02224 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800238 ave 800238 max 800238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800238 Ave neighs/atom = 200.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 60351.9353516858 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0