# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.262299403548241*${_u_distance} variable latticeconst_converted equal 5.262299403548241*1 lattice fcc ${latticeconst_converted} lattice fcc 5.26229940354824 Lattice spacing in x,y,z = 5.2623 5.2623 5.2623 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.623 52.623 52.623) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000462055 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim Morse_SigmoidalSmoothed_Jelinek_1972_Ar__MO_071460865933_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 145722.516377902 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 145722.516377902/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 145722.516377902/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 145722.516377902/(1*1*${_u_distance}) variable V0_metal equal 145722.516377902/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 145722.516377902*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 145722.516377902 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 130.62934 130.62934 -0.2267577 -0.2267577 253.15 253.15 145722.52 145722.52 959.14973 959.14973 1000 138.64483 138.64483 7.6494044 7.6494044 253.41954 253.41954 188011.43 188011.43 849.911 849.911 Loop time of 26.7848 on 1 procs for 1000 steps with 4000 atoms Performance: 3.226 ns/day, 7.440 hours/ns, 37.335 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.993 | 25.993 | 25.993 | 0.0 | 97.04 Neigh | 0.34756 | 0.34756 | 0.34756 | 0.0 | 1.30 Comm | 0.11333 | 0.11333 | 0.11333 | 0.0 | 0.42 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31254 | 0.31254 | 0.31254 | 0.0 | 1.17 Other | | 0.01857 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5933 ave 5933 max 5933 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: 371256 ave 371256 max 371256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371256 Ave neighs/atom = 92.814 Neighbor list builds = 13 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.378 | 5.378 | 5.378 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 138.64483 138.64483 7.6494044 7.6494044 253.41954 253.41954 188011.43 188011.43 849.911 849.911 2000 137.01513 137.01513 5.9365108 5.9365108 253.58048 253.58048 235397.17 235397.17 660.6549 660.6549 Loop time of 22.2089 on 1 procs for 1000 steps with 4000 atoms Performance: 3.890 ns/day, 6.169 hours/ns, 45.027 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.438 | 21.438 | 21.438 | 0.0 | 96.53 Neigh | 0.40239 | 0.40239 | 0.40239 | 0.0 | 1.81 Comm | 0.041222 | 0.041222 | 0.041222 | 0.0 | 0.19 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.30893 | 0.30893 | 0.30893 | 0.0 | 1.39 Other | | 0.01825 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 298290 ave 298290 max 298290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298290 Ave neighs/atom = 74.5725 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.382 | 5.382 | 5.382 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 137.01513 137.01513 5.9365108 5.9365108 253.58048 253.58048 235397.17 235397.17 660.6549 660.6549 3000 134.29496 134.29496 4.3732077 4.3732077 251.34244 251.34244 290437.71 290437.71 518.40258 518.40258 Loop time of 15.7688 on 1 procs for 1000 steps with 4000 atoms Performance: 5.479 ns/day, 4.380 hours/ns, 63.416 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.009 | 15.009 | 15.009 | 0.0 | 95.18 Neigh | 0.32019 | 0.32019 | 0.32019 | 0.0 | 2.03 Comm | 0.097732 | 0.097732 | 0.097732 | 0.0 | 0.62 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.29353 | 0.29353 | 0.29353 | 0.0 | 1.86 Other | | 0.04801 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4910 ave 4910 max 4910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 242120 ave 242120 max 242120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242120 Ave neighs/atom = 60.53 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.386 | 5.386 | 5.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 134.29496 134.29496 4.3732077 4.3732077 251.34244 251.34244 290437.71 290437.71 518.40258 518.40258 4000 134.4145 134.4145 3.7929494 3.7929494 252.69625 252.69625 355053.73 355053.73 420.9906 420.9906 Loop time of 14.8855 on 1 procs for 1000 steps with 4000 atoms Performance: 5.804 ns/day, 4.135 hours/ns, 67.180 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.132 | 14.132 | 14.132 | 0.0 | 94.94 Neigh | 0.28916 | 0.28916 | 0.28916 | 0.0 | 1.94 Comm | 0.094081 | 0.094081 | 0.094081 | 0.0 | 0.63 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.35275 | 0.35275 | 0.35275 | 0.0 | 2.37 Other | | 0.01745 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197532 ave 197532 max 197532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197532 Ave neighs/atom = 49.383 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.386 | 5.386 | 5.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 134.4145 134.4145 3.7929494 3.7929494 252.69625 252.69625 355053.73 355053.73 420.9906 420.9906 5000 132.68622 132.68622 3.1534329 3.1534329 250.58996 250.58996 431491.75 431491.75 339.74477 339.74477 Loop time of 11.6533 on 1 procs for 1000 steps with 4000 atoms Performance: 7.414 ns/day, 3.237 hours/ns, 85.813 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.898 | 10.898 | 10.898 | 0.0 | 93.52 Neigh | 0.32153 | 0.32153 | 0.32153 | 0.0 | 2.76 Comm | 0.031935 | 0.031935 | 0.031935 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34423 | 0.34423 | 0.34423 | 0.0 | 2.95 Other | | 0.05748 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162700 ave 162700 max 162700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162700 Ave neighs/atom = 40.675 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.205348653934, Press = 343.4773671119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.39 | 5.39 | 5.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 132.68622 132.68622 3.1534329 3.1534329 250.58996 250.58996 431491.75 431491.75 339.74477 339.74477 6000 132.70423 132.70423 2.4051869 2.4051869 252.07234 252.07234 522053.43 522053.43 278.85391 278.85391 Loop time of 9.92876 on 1 procs for 1000 steps with 4000 atoms Performance: 8.702 ns/day, 2.758 hours/ns, 100.718 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2812 | 9.2812 | 9.2812 | 0.0 | 93.48 Neigh | 0.2339 | 0.2339 | 0.2339 | 0.0 | 2.36 Comm | 0.069582 | 0.069582 | 0.069582 | 0.0 | 0.70 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30687 | 0.30687 | 0.30687 | 0.0 | 3.09 Other | | 0.03713 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3882 ave 3882 max 3882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134974 ave 134974 max 134974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134974 Ave neighs/atom = 33.7435 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.670447394052, Press = 311.793851175569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 132.70423 132.70423 2.4051869 2.4051869 252.07234 252.07234 522053.43 522053.43 278.85391 278.85391 7000 130.72393 130.72393 2.0926881 2.0926881 248.84586 248.84586 629649.68 629649.68 227.06679 227.06679 Loop time of 7.83984 on 1 procs for 1000 steps with 4000 atoms Performance: 11.021 ns/day, 2.178 hours/ns, 127.554 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2825 | 7.2825 | 7.2825 | 0.0 | 92.89 Neigh | 0.19402 | 0.19402 | 0.19402 | 0.0 | 2.47 Comm | 0.048457 | 0.048457 | 0.048457 | 0.0 | 0.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29749 | 0.29749 | 0.29749 | 0.0 | 3.79 Other | | 0.01732 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111406 ave 111406 max 111406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111406 Ave neighs/atom = 27.8515 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.318820966232, Press = 284.35619862777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 130.72393 130.72393 2.0926881 2.0926881 248.84586 248.84586 629649.68 629649.68 227.06679 227.06679 8000 129.68906 129.68906 1.5235548 1.5235548 247.94485 247.94485 757291.74 757291.74 186.33057 186.33057 Loop time of 5.05689 on 1 procs for 1000 steps with 4000 atoms Performance: 17.086 ns/day, 1.405 hours/ns, 197.750 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6678 | 4.6678 | 4.6678 | 0.0 | 92.31 Neigh | 0.09288 | 0.09288 | 0.09288 | 0.0 | 1.84 Comm | 0.025985 | 0.025985 | 0.025985 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25393 | 0.25393 | 0.25393 | 0.0 | 5.02 Other | | 0.01628 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3351 ave 3351 max 3351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92478 ave 92478 max 92478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92478 Ave neighs/atom = 23.1195 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.544232096359, Press = 260.393375579206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 129.68906 129.68906 1.5235548 1.5235548 247.94485 247.94485 757291.74 757291.74 186.33057 186.33057 9000 132.57622 132.57622 1.4237226 1.4237226 253.7234 253.7234 908054.05 908054.05 158.40954 158.40954 Loop time of 4.59604 on 1 procs for 1000 steps with 4000 atoms Performance: 18.799 ns/day, 1.277 hours/ns, 217.579 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0734 | 4.0734 | 4.0734 | 0.0 | 88.63 Neigh | 0.20586 | 0.20586 | 0.20586 | 0.0 | 4.48 Comm | 0.044868 | 0.044868 | 0.044868 | 0.0 | 0.98 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23534 | 0.23534 | 0.23534 | 0.0 | 5.12 Other | | 0.03658 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3189 ave 3189 max 3189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77450 ave 77450 max 77450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77450 Ave neighs/atom = 19.3625 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.624584103268, Press = 239.143521140423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.419 | 5.419 | 5.419 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 132.57622 132.57622 1.4237226 1.4237226 253.7234 253.7234 908054.05 908054.05 158.40954 158.40954 10000 131.23446 131.23446 1.012947 1.012947 251.92235 251.92235 1087159.3 1087159.3 130.57911 130.57911 Loop time of 4.82535 on 1 procs for 1000 steps with 4000 atoms Performance: 17.905 ns/day, 1.340 hours/ns, 207.239 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3485 | 4.3485 | 4.3485 | 0.0 | 90.12 Neigh | 0.1999 | 0.1999 | 0.1999 | 0.0 | 4.14 Comm | 0.024036 | 0.024036 | 0.024036 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23612 | 0.23612 | 0.23612 | 0.0 | 4.89 Other | | 0.01679 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64870 ave 64870 max 64870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64870 Ave neighs/atom = 16.2175 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.724300842516, Press = 220.584142437708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.427 | 5.427 | 5.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 131.23446 131.23446 1.012947 1.012947 251.92235 251.92235 1087159.3 1087159.3 130.57911 130.57911 11000 131.36065 131.36065 1.0337755 1.0337755 252.12619 252.12619 1298307 1298307 109.32585 109.32585 Loop time of 3.99618 on 1 procs for 1000 steps with 4000 atoms Performance: 21.621 ns/day, 1.110 hours/ns, 250.239 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5816 | 3.5816 | 3.5816 | 0.0 | 89.63 Neigh | 0.13378 | 0.13378 | 0.13378 | 0.0 | 3.35 Comm | 0.022688 | 0.022688 | 0.022688 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24186 | 0.24186 | 0.24186 | 0.0 | 6.05 Other | | 0.0162 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2706 ave 2706 max 2706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53884 ave 53884 max 53884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53884 Ave neighs/atom = 13.471 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.695836177868, Press = 204.046055538477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.435 | 5.435 | 5.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 131.36065 131.36065 1.0337755 1.0337755 252.12619 252.12619 1298307 1298307 109.32585 109.32585 12000 131.14532 131.14532 0.71423351 0.71423351 252.32779 252.32779 1547934.8 1547934.8 91.312695 91.312695 Loop time of 4.0969 on 1 procs for 1000 steps with 4000 atoms Performance: 21.089 ns/day, 1.138 hours/ns, 244.087 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5265 | 3.5265 | 3.5265 | 0.0 | 86.08 Neigh | 0.090196 | 0.090196 | 0.090196 | 0.0 | 2.20 Comm | 0.041064 | 0.041064 | 0.041064 | 0.0 | 1.00 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38357 | 0.38357 | 0.38357 | 0.0 | 9.36 Other | | 0.05549 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2556 ave 2556 max 2556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45610 ave 45610 max 45610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45610 Ave neighs/atom = 11.4025 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.561364977291, Press = 189.382727108539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.443 | 5.443 | 5.443 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 131.14532 131.14532 0.71423351 0.71423351 252.32779 252.32779 1547934.8 1547934.8 91.312695 91.312695 13000 131.17209 131.17209 0.91803528 0.91803528 251.98531 251.98531 1842896.5 1842896.5 76.711327 76.711327 Loop time of 3.62255 on 1 procs for 1000 steps with 4000 atoms Performance: 23.851 ns/day, 1.006 hours/ns, 276.049 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0172 | 3.0172 | 3.0172 | 0.0 | 83.29 Neigh | 0.15098 | 0.15098 | 0.15098 | 0.0 | 4.17 Comm | 0.060559 | 0.060559 | 0.060559 | 0.0 | 1.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35794 | 0.35794 | 0.35794 | 0.0 | 9.88 Other | | 0.03578 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38216 ave 38216 max 38216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38216 Ave neighs/atom = 9.554 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.461128915046, Press = 176.327981430235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.463 | 5.463 | 5.463 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 131.17209 131.17209 0.91803528 0.91803528 251.98531 251.98531 1842896.5 1842896.5 76.711327 76.711327 14000 130.18196 130.18196 0.52784434 0.52784434 250.82468 250.82468 2191328.8 2191328.8 63.855122 63.855122 Loop time of 2.68479 on 1 procs for 1000 steps with 4000 atoms Performance: 32.181 ns/day, 0.746 hours/ns, 372.468 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3218 | 2.3218 | 2.3218 | 0.0 | 86.48 Neigh | 0.053865 | 0.053865 | 0.053865 | 0.0 | 2.01 Comm | 0.01853 | 0.01853 | 0.01853 | 0.0 | 0.69 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27544 | 0.27544 | 0.27544 | 0.0 | 10.26 Other | | 0.01518 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32134 ave 32134 max 32134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32134 Ave neighs/atom = 8.0335 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.419898414275, Press = 164.659799681836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 130.18196 130.18196 0.52784434 0.52784434 250.82468 250.82468 2191328.8 2191328.8 63.855122 63.855122 15000 131.22542 131.22542 0.52250149 0.52250149 252.85366 252.85366 2603491.8 2603491.8 54.149037 54.149037 Loop time of 3.36655 on 1 procs for 1000 steps with 4000 atoms Performance: 25.664 ns/day, 0.935 hours/ns, 297.040 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7852 | 2.7852 | 2.7852 | 0.0 | 82.73 Neigh | 0.11162 | 0.11162 | 0.11162 | 0.0 | 3.32 Comm | 0.038161 | 0.038161 | 0.038161 | 0.0 | 1.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41636 | 0.41636 | 0.41636 | 0.0 | 12.37 Other | | 0.01521 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2053 ave 2053 max 2053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26994 ave 26994 max 26994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26994 Ave neighs/atom = 6.7485 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.49265172191, Press = 154.211099273509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.497 | 5.497 | 5.497 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 131.22542 131.22542 0.52250149 0.52250149 252.85366 252.85366 2603491.8 2603491.8 54.149037 54.149037 16000 132.10551 132.10551 0.37423201 0.37423201 254.8431 254.8431 3090296.1 3090296.1 45.872177 45.872177 Loop time of 2.52848 on 1 procs for 1000 steps with 4000 atoms Performance: 34.171 ns/day, 0.702 hours/ns, 395.494 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.952 | 1.952 | 1.952 | 0.0 | 77.20 Neigh | 0.11861 | 0.11861 | 0.11861 | 0.0 | 4.69 Comm | 0.017272 | 0.017272 | 0.017272 | 0.0 | 0.68 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42574 | 0.42574 | 0.42574 | 0.0 | 16.84 Other | | 0.01479 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1953 ave 1953 max 1953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22724 ave 22724 max 22724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22724 Ave neighs/atom = 5.681 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.55760886915, Press = 144.80185207099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.51 | 5.51 | 5.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 132.10551 132.10551 0.37423201 0.37423201 254.8431 254.8431 3090296.1 3090296.1 45.872177 45.872177 17000 131.82399 131.82399 0.32481047 0.32481047 254.39409 254.39409 3664077.2 3664077.2 38.581731 38.581731 Loop time of 2.24935 on 1 procs for 1000 steps with 4000 atoms Performance: 38.411 ns/day, 0.625 hours/ns, 444.573 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8764 | 1.8764 | 1.8764 | 0.0 | 83.42 Neigh | 0.064268 | 0.064268 | 0.064268 | 0.0 | 2.86 Comm | 0.03691 | 0.03691 | 0.03691 | 0.0 | 1.64 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2568 | 0.2568 | 0.2568 | 0.0 | 11.42 Other | | 0.01489 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1834 ave 1834 max 1834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19264 ave 19264 max 19264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19264 Ave neighs/atom = 4.816 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.582074087145, Press = 136.291157121108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.538 | 5.538 | 5.538 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 131.82399 131.82399 0.32481047 0.32481047 254.39409 254.39409 3664077.2 3664077.2 38.581731 38.581731 18000 131.60628 131.60628 0.24086679 0.24086679 254.13531 254.13531 4341259 4341259 32.477382 32.477382 Loop time of 2.00938 on 1 procs for 1000 steps with 4000 atoms Performance: 42.998 ns/day, 0.558 hours/ns, 497.666 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4933 | 1.4933 | 1.4933 | 0.0 | 74.31 Neigh | 0.10221 | 0.10221 | 0.10221 | 0.0 | 5.09 Comm | 0.055613 | 0.055613 | 0.055613 | 0.0 | 2.77 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32377 | 0.32377 | 0.32377 | 0.0 | 16.11 Other | | 0.03449 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1720 ave 1720 max 1720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16290 ave 16290 max 16290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16290 Ave neighs/atom = 4.0725 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.627758420396, Press = 128.582504498552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.569 | 5.569 | 5.569 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 131.60628 131.60628 0.24086679 0.24086679 254.13531 254.13531 4341259 4341259 32.477382 32.477382 19000 130.00236 130.00236 0.25333019 0.25333019 251.0083 251.0083 5139719.1 5139719.1 27.098093 27.098093 Loop time of 2.30792 on 1 procs for 1000 steps with 4000 atoms Performance: 37.436 ns/day, 0.641 hours/ns, 433.290 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6553 | 1.6553 | 1.6553 | 0.0 | 71.72 Neigh | 0.12164 | 0.12164 | 0.12164 | 0.0 | 5.27 Comm | 0.075389 | 0.075389 | 0.075389 | 0.0 | 3.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44079 | 0.44079 | 0.44079 | 0.0 | 19.10 Other | | 0.01479 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13636 ave 13636 max 13636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13636 Ave neighs/atom = 3.409 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.68009845352, Press = 121.575795806609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.604 | 5.604 | 5.604 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 130.00236 130.00236 0.25333019 0.25333019 251.0083 251.0083 5139719.1 5139719.1 27.098093 27.098093 20000 132.30245 132.30245 0.21141131 0.21141131 255.53907 255.53907 6077003.7 6077003.7 23.311674 23.311674 Loop time of 1.81365 on 1 procs for 1000 steps with 4000 atoms Performance: 47.639 ns/day, 0.504 hours/ns, 551.374 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2787 | 1.2787 | 1.2787 | 0.0 | 70.50 Neigh | 0.05951 | 0.05951 | 0.05951 | 0.0 | 3.28 Comm | 0.014435 | 0.014435 | 0.014435 | 0.0 | 0.80 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40677 | 0.40677 | 0.40677 | 0.0 | 22.43 Other | | 0.05423 | | | 2.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1497 ave 1497 max 1497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11450 ave 11450 max 11450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11450 Ave neighs/atom = 2.8625 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.669618157, Press = 115.18428939624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.623 | 5.623 | 5.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 132.30245 132.30245 0.21141131 0.21141131 255.53907 255.53907 6077003.7 6077003.7 23.311674 23.311674 21000 130.0932 130.0932 0.15654933 0.15654933 251.37126 251.37126 7183919.4 7183919.4 19.384147 19.384147 Loop time of 1.57313 on 1 procs for 1000 steps with 4000 atoms Performance: 54.922 ns/day, 0.437 hours/ns, 635.676 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0094 | 1.0094 | 1.0094 | 0.0 | 64.16 Neigh | 0.13953 | 0.13953 | 0.13953 | 0.0 | 8.87 Comm | 0.033915 | 0.033915 | 0.033915 | 0.0 | 2.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37603 | 0.37603 | 0.37603 | 0.0 | 23.90 Other | | 0.01425 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1399 ave 1399 max 1399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9802 ave 9802 max 9802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9802 Ave neighs/atom = 2.4505 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.697271529394, Press = 109.350210013455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.685 | 5.685 | 5.685 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 130.0932 130.0932 0.15654933 0.15654933 251.37126 251.37126 7183919.4 7183919.4 19.384147 19.384147 22000 130.22392 130.22392 0.14579372 0.14579372 251.64496 251.64496 8483878.8 8483878.8 16.424644 16.424644 Loop time of 1.92751 on 1 procs for 1000 steps with 4000 atoms Performance: 44.825 ns/day, 0.535 hours/ns, 518.804 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1432 | 1.1432 | 1.1432 | 0.0 | 59.31 Neigh | 0.1896 | 0.1896 | 0.1896 | 0.0 | 9.84 Comm | 0.053211 | 0.053211 | 0.053211 | 0.0 | 2.76 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47729 | 0.47729 | 0.47729 | 0.0 | 24.76 Other | | 0.06417 | | | 3.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8480 Ave neighs/atom = 2.12 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.70016126694, Press = 104.004641141954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.731 | 5.731 | 5.731 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 130.22392 130.22392 0.14579372 0.14579372 251.64496 251.64496 8483878.8 8483878.8 16.424644 16.424644 23000 130.68113 130.68113 0.13834148 0.13834148 252.54387 252.54387 10014939 10014939 13.959965 13.959965 Loop time of 1.3235 on 1 procs for 1000 steps with 4000 atoms Performance: 65.281 ns/day, 0.368 hours/ns, 755.570 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81374 | 0.81374 | 0.81374 | 0.0 | 61.48 Neigh | 0.097124 | 0.097124 | 0.097124 | 0.0 | 7.34 Comm | 0.012274 | 0.012274 | 0.012274 | 0.0 | 0.93 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32651 | 0.32651 | 0.32651 | 0.0 | 24.67 Other | | 0.07382 | | | 5.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7110 Ave neighs/atom = 1.7775 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.726181410932, Press = 99.0992499924858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.782 | 5.782 | 5.782 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 130.68113 130.68113 0.13834148 0.13834148 252.54387 252.54387 10014939 10014939 13.959965 13.959965 24000 131.5985 131.5985 0.11059819 0.11059819 254.37227 254.37227 11816148 11816148 11.912261 11.912261 Loop time of 1.00367 on 1 procs for 1000 steps with 4000 atoms Performance: 86.084 ns/day, 0.279 hours/ns, 996.341 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74878 | 0.74878 | 0.74878 | 0.0 | 74.60 Neigh | 0.056895 | 0.056895 | 0.056895 | 0.0 | 5.67 Comm | 0.011688 | 0.011688 | 0.011688 | 0.0 | 1.16 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.17302 | 0.17302 | 0.17302 | 0.0 | 17.24 Other | | 0.01326 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1191 ave 1191 max 1191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5914 Ave neighs/atom = 1.4785 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.757511158223, Press = 94.5860771351134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 131.5985 131.5985 0.11059819 0.11059819 254.37227 254.37227 11816148 11816148 11.912261 11.912261 25000 131.73612 131.73612 0.059690117 0.059690117 254.73698 254.73698 13933107 13933107 10.107022 10.107022 Loop time of 0.997897 on 1 procs for 1000 steps with 4000 atoms Performance: 86.582 ns/day, 0.277 hours/ns, 1002.108 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63846 | 0.63846 | 0.63846 | 0.0 | 63.98 Neigh | 0.059708 | 0.059708 | 0.059708 | 0.0 | 5.98 Comm | 0.011707 | 0.011707 | 0.011707 | 0.0 | 1.17 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.27462 | 0.27462 | 0.27462 | 0.0 | 27.52 Other | | 0.01336 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1146 ave 1146 max 1146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4974 ave 4974 max 4974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4974 Ave neighs/atom = 1.2435 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.782022404117, Press = 90.4237822890383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.928 | 5.928 | 5.928 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 131.73612 131.73612 0.059690117 0.059690117 254.73698 254.73698 13933107 13933107 10.107022 10.107022 26000 131.4865 131.4865 0.09321117 0.09321117 254.18922 254.18922 16424826 16424826 8.559778 8.559778 Loop time of 0.891418 on 1 procs for 1000 steps with 4000 atoms Performance: 96.924 ns/day, 0.248 hours/ns, 1121.808 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53918 | 0.53918 | 0.53918 | 0.0 | 60.49 Neigh | 0.037576 | 0.037576 | 0.037576 | 0.0 | 4.22 Comm | 0.031222 | 0.031222 | 0.031222 | 0.0 | 3.50 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.25046 | 0.25046 | 0.25046 | 0.0 | 28.10 Other | | 0.03295 | | | 3.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1096 ave 1096 max 1096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 1.086 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.836350293864, Press = 86.5785149893867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.03 | 6.03 | 6.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 131.4865 131.4865 0.09321117 0.09321117 254.18922 254.18922 16424826 16424826 8.559778 8.559778 27000 132.31817 132.31817 0.035723995 0.035723995 255.90936 255.90936 19342619 19342619 7.3106143 7.3106143 Loop time of 0.745736 on 1 procs for 1000 steps with 4000 atoms Performance: 115.859 ns/day, 0.207 hours/ns, 1340.957 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44378 | 0.44378 | 0.44378 | 0.0 | 59.51 Neigh | 0.048013 | 0.048013 | 0.048013 | 0.0 | 6.44 Comm | 0.030806 | 0.030806 | 0.030806 | 0.0 | 4.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17019 | 0.17019 | 0.17019 | 0.0 | 22.82 Other | | 0.05292 | | | 7.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1030 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3618 Ave neighs/atom = 0.9045 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.828837641485, Press = 83.0159528319385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.104 | 6.104 | 6.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 132.31817 132.31817 0.035723995 0.035723995 255.90936 255.90936 19342619 19342619 7.3106143 7.3106143 28000 128.99258 128.99258 0.048801777 0.048801777 249.45048 249.45048 22773887 22773887 6.0533112 6.0533112 Loop time of 1.05124 on 1 procs for 1000 steps with 4000 atoms Performance: 82.189 ns/day, 0.292 hours/ns, 951.257 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71783 | 0.71783 | 0.71783 | 0.0 | 68.28 Neigh | 0.089112 | 0.089112 | 0.089112 | 0.0 | 8.48 Comm | 0.010857 | 0.010857 | 0.010857 | 0.0 | 1.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21996 | 0.21996 | 0.21996 | 0.0 | 20.92 Other | | 0.01345 | | | 1.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 957 ave 957 max 957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3042 ave 3042 max 3042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3042 Ave neighs/atom = 0.7605 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.841151686246, Press = 79.7109461025444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.226 | 6.226 | 6.226 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 128.99258 128.99258 0.048801777 0.048801777 249.45048 249.45048 22773887 22773887 6.0533112 6.0533112 29000 128.52968 128.52968 0.028885757 0.028885757 248.59351 248.59351 26805954 26805954 5.1236798 5.1236798 Loop time of 1.01709 on 1 procs for 1000 steps with 4000 atoms Performance: 84.949 ns/day, 0.283 hours/ns, 983.201 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55708 | 0.55708 | 0.55708 | 0.0 | 54.77 Neigh | 0.062855 | 0.062855 | 0.062855 | 0.0 | 6.18 Comm | 0.030199 | 0.030199 | 0.030199 | 0.0 | 2.97 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35411 | 0.35411 | 0.35411 | 0.0 | 34.82 Other | | 0.01281 | | | 1.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 909 ave 909 max 909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2550 ave 2550 max 2550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2550 Ave neighs/atom = 0.6375 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.874147657928, Press = 76.639014641506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.36 | 6.36 | 6.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 128.52968 128.52968 0.028885757 0.028885757 248.59351 248.59351 26805954 26805954 5.1236798 5.1236798 30000 130.83175 130.83175 0.011732449 0.011732449 253.08019 253.08019 31501913 31501913 4.4371188 4.4371188 Loop time of 0.988208 on 1 procs for 1000 steps with 4000 atoms Performance: 87.431 ns/day, 0.275 hours/ns, 1011.933 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5216 | 0.5216 | 0.5216 | 0.0 | 52.78 Neigh | 0.082929 | 0.082929 | 0.082929 | 0.0 | 8.39 Comm | 0.029937 | 0.029937 | 0.029937 | 0.0 | 3.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32131 | 0.32131 | 0.32131 | 0.0 | 32.51 Other | | 0.03239 | | | 3.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 867 ave 867 max 867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2154 ave 2154 max 2154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2154 Ave neighs/atom = 0.5385 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.814084935126, Press = 73.7762528804293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.559 | 6.559 | 6.559 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 130.83175 130.83175 0.011732449 0.011732449 253.08019 253.08019 31501913 31501913 4.4371188 4.4371188 31000 131.32632 131.32632 0.06294256 0.06294256 253.93791 253.93791 37032015 37032015 3.7896361 3.7896361 Loop time of 1.04356 on 1 procs for 1000 steps with 4000 atoms Performance: 82.794 ns/day, 0.290 hours/ns, 958.263 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59864 | 0.59864 | 0.59864 | 0.0 | 57.37 Neigh | 0.14812 | 0.14812 | 0.14812 | 0.0 | 14.19 Comm | 0.0098565 | 0.0098565 | 0.0098565 | 0.0 | 0.94 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27421 | 0.27421 | 0.27421 | 0.0 | 26.28 Other | | 0.0127 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 829 ave 829 max 829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1872 ave 1872 max 1872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1872 Ave neighs/atom = 0.468 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.80231586163, Press = 71.1061794344368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.725 | 6.725 | 6.725 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 131.32632 131.32632 0.06294256 0.06294256 253.93791 253.93791 37032015 37032015 3.7896361 3.7896361 32000 131.14564 131.14564 0.022275401 0.022275401 253.66704 253.66704 43523310 43523310 3.2194785 3.2194785 Loop time of 1.09783 on 1 procs for 1000 steps with 4000 atoms Performance: 78.701 ns/day, 0.305 hours/ns, 910.886 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59893 | 0.59893 | 0.59893 | 0.0 | 54.56 Neigh | 0.071825 | 0.071825 | 0.071825 | 0.0 | 6.54 Comm | 0.029535 | 0.029535 | 0.029535 | 0.0 | 2.69 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38489 | 0.38489 | 0.38489 | 0.0 | 35.06 Other | | 0.01262 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 769 ave 769 max 769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1592 ave 1592 max 1592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1592 Ave neighs/atom = 0.398 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.811408981177, Press = 68.6109057725413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.969 | 6.969 | 6.969 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 131.14564 131.14564 0.022275401 0.022275401 253.66704 253.66704 43523310 43523310 3.2194785 3.2194785 33000 132.59167 132.59167 0.024117353 0.024117353 256.46092 256.46092 51139435 51139435 2.769926 2.769926 Loop time of 1.13883 on 1 procs for 1000 steps with 4000 atoms Performance: 75.867 ns/day, 0.316 hours/ns, 878.091 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62911 | 0.62911 | 0.62911 | 0.0 | 55.24 Neigh | 0.11667 | 0.11667 | 0.11667 | 0.0 | 10.24 Comm | 0.029303 | 0.029303 | 0.029303 | 0.0 | 2.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31161 | 0.31161 | 0.31161 | 0.0 | 27.36 Other | | 0.05211 | | | 4.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 727 ave 727 max 727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1304 Ave neighs/atom = 0.326 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.836399995569, Press = 66.274912071208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.241 | 7.241 | 7.241 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 132.59167 132.59167 0.024117353 0.024117353 256.46092 256.46092 51139435 51139435 2.769926 2.769926 34000 127.271 127.271 0.028828378 0.028828378 246.15862 246.15862 60051731 60051731 2.2646468 2.2646468 Loop time of 0.905675 on 1 procs for 1000 steps with 4000 atoms Performance: 95.398 ns/day, 0.252 hours/ns, 1104.149 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42683 | 0.42683 | 0.42683 | 0.0 | 47.13 Neigh | 0.12217 | 0.12217 | 0.12217 | 0.0 | 13.49 Comm | 0.0094271 | 0.0094271 | 0.0094271 | 0.0 | 1.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33509 | 0.33509 | 0.33509 | 0.0 | 37.00 Other | | 0.01212 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1180 Ave neighs/atom = 0.295 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.828552507278, Press = 64.0839984969493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.541 | 7.541 | 7.541 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 127.271 127.271 0.028828378 0.028828378 246.15862 246.15862 60051731 60051731 2.2646468 2.2646468 35000 130.51356 130.51356 0.016213167 0.016213167 252.45597 252.45597 70475192 70475192 1.9784308 1.9784308 Loop time of 0.855566 on 1 procs for 1000 steps with 4000 atoms Performance: 100.986 ns/day, 0.238 hours/ns, 1168.817 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3572 | 0.3572 | 0.3572 | 0.0 | 41.75 Neigh | 0.12376 | 0.12376 | 0.12376 | 0.0 | 14.47 Comm | 0.0089819 | 0.0089819 | 0.0089819 | 0.0 | 1.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31351 | 0.31351 | 0.31351 | 0.0 | 36.64 Other | | 0.05209 | | | 6.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 670 ave 670 max 670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1026 Ave neighs/atom = 0.2565 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.821268974095, Press = 62.026272874565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.872 | 7.872 | 7.872 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 130.51356 130.51356 0.016213167 0.016213167 252.45597 252.45597 70475192 70475192 1.9784308 1.9784308 36000 131.78207 131.78207 0.011862418 0.011862418 254.9184 254.9184 82651925 82651925 1.7032161 1.7032161 Loop time of 0.879919 on 1 procs for 1000 steps with 4000 atoms Performance: 98.191 ns/day, 0.244 hours/ns, 1136.468 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4069 | 0.4069 | 0.4069 | 0.0 | 46.24 Neigh | 0.15213 | 0.15213 | 0.15213 | 0.0 | 17.29 Comm | 0.0086119 | 0.0086119 | 0.0086119 | 0.0 | 0.98 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30058 | 0.30058 | 0.30058 | 0.0 | 34.16 Other | | 0.01167 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 641 ave 641 max 641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824 ave 824 max 824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824 Ave neighs/atom = 0.206 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.782333520608, Press = 60.0904500845437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.234 | 8.234 | 8.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 131.78207 131.78207 0.011862418 0.011862418 254.9184 254.9184 82651925 82651925 1.7032161 1.7032161 37000 131.19035 131.19035 0.0065172584 0.0065172584 253.78401 253.78401 96938913 96938913 1.4456716 1.4456716 Loop time of 0.911744 on 1 procs for 1000 steps with 4000 atoms Performance: 94.763 ns/day, 0.253 hours/ns, 1096.799 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33008 | 0.33008 | 0.33008 | 0.0 | 36.20 Neigh | 0.22356 | 0.22356 | 0.22356 | 0.0 | 24.52 Comm | 0.0089698 | 0.0089698 | 0.0089698 | 0.0 | 0.98 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33685 | 0.33685 | 0.33685 | 0.0 | 36.95 Other | | 0.01225 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714 ave 714 max 714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714 Ave neighs/atom = 0.1785 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.767180927259, Press = 58.2669896617984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.95 | 8.95 | 8.95 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 131.19035 131.19035 0.0065172584 0.0065172584 253.78401 253.78401 96938913 96938913 1.4456716 1.4456716 38000 132.40696 132.40696 0.0049804223 0.0049804223 256.14061 256.14061 1.1368567e+08 1.1368567e+08 1.2441395 1.2441395 Loop time of 0.8458 on 1 procs for 1000 steps with 4000 atoms Performance: 102.152 ns/day, 0.235 hours/ns, 1182.313 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37234 | 0.37234 | 0.37234 | 0.0 | 44.02 Neigh | 0.12486 | 0.12486 | 0.12486 | 0.0 | 14.76 Comm | 0.0080729 | 0.0080729 | 0.0080729 | 0.0 | 0.95 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.30932 | 0.30932 | 0.30932 | 0.0 | 36.57 Other | | 0.03116 | | | 3.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 562 ave 562 max 562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598 Ave neighs/atom = 0.1495 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.776418273064, Press = 56.5469035159655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.29 | 9.29 | 9.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 132.40696 132.40696 0.0049804223 0.0049804223 256.14061 256.14061 1.1368567e+08 1.1368567e+08 1.2441395 1.2441395 39000 127.32774 127.32774 0.0099148661 0.0099148661 246.30497 246.30497 1.3331687e+08 1.3331687e+08 1.0202884 1.0202884 Loop time of 0.908907 on 1 procs for 1000 steps with 4000 atoms Performance: 95.059 ns/day, 0.252 hours/ns, 1100.223 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37566 | 0.37566 | 0.37566 | 0.0 | 41.33 Neigh | 0.14052 | 0.14052 | 0.14052 | 0.0 | 15.46 Comm | 0.048311 | 0.048311 | 0.048311 | 0.0 | 5.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31305 | 0.31305 | 0.31305 | 0.0 | 34.44 Other | | 0.03134 | | | 3.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 539 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538 Ave neighs/atom = 0.1345 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.794911778369, Press = 54.9219935865089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.903 | 9.903 | 9.903 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 127.32774 127.32774 0.0099148661 0.0099148661 246.30497 246.30497 1.3331687e+08 1.3331687e+08 1.0202884 1.0202884 40000 127.51366 127.51366 0.021256644 0.021256644 246.64271 246.64271 1.5615166e+08 1.5615166e+08 0.87242018 0.87242018 Loop time of 0.923399 on 1 procs for 1000 steps with 4000 atoms Performance: 93.567 ns/day, 0.256 hours/ns, 1082.956 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33287 | 0.33287 | 0.33287 | 0.0 | 36.05 Neigh | 0.23768 | 0.23768 | 0.23768 | 0.0 | 25.74 Comm | 0.0083048 | 0.0083048 | 0.0083048 | 0.0 | 0.90 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33336 | 0.33336 | 0.33336 | 0.0 | 36.10 Other | | 0.01115 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 0.112 Neighbor list builds = 49 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 156151656.913918 A^3 has become larger than 145722516.377902 A^3. Aborting calculation. Total wall time: 0:02:53