# 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 ${latticeconst_converted} lattice fcc 5.26229940354824 Lattice spacing in x,y,z = 5.2623 5.2623 5.2623 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.623 52.623 52.623) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000435114 secs variable mass_converted equal 39.948*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 0 151.3058 151.3058 -0.2267577 -0.2267577 293.15 293.15 145722.52 145722.52 1110.7041 1110.7041 1000 160.02497 160.02497 8.2098896 8.2098896 293.69657 293.69657 187888.2 187888.2 973.63041 973.63041 Loop time of 27.6645 on 1 procs for 1000 steps with 4000 atoms Performance: 3.123 ns/day, 7.685 hours/ns, 36.147 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.802 | 26.802 | 26.802 | 0.0 | 96.88 Neigh | 0.50252 | 0.50252 | 0.50252 | 0.0 | 1.82 Comm | 0.063858 | 0.063858 | 0.063858 | 0.0 | 0.23 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.25777 | 0.25777 | 0.25777 | 0.0 | 0.93 Other | | 0.03874 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5981 ave 5981 max 5981 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: 375328 ave 375328 max 375328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375328 Ave neighs/atom = 93.832 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.379 | 5.379 | 5.379 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 160.02497 160.02497 8.2098896 8.2098896 293.69657 293.69657 187888.2 187888.2 973.63041 973.63041 2000 158.37492 158.37492 6.5171385 6.5171385 293.77919 293.77919 234869.61 234869.61 761.06547 761.06547 Loop time of 20.5242 on 1 procs for 1000 steps with 4000 atoms Performance: 4.210 ns/day, 5.701 hours/ns, 48.723 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.848 | 19.848 | 19.848 | 0.0 | 96.71 Neigh | 0.30372 | 0.30372 | 0.30372 | 0.0 | 1.48 Comm | 0.10055 | 0.10055 | 0.10055 | 0.0 | 0.49 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.2537 | 0.2537 | 0.2537 | 0.0 | 1.24 Other | | 0.01821 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5404 ave 5404 max 5404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297192 ave 297192 max 297192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297192 Ave neighs/atom = 74.298 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.382 | 5.382 | 5.382 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 158.37492 158.37492 6.5171385 6.5171385 293.77919 293.77919 234869.61 234869.61 761.06547 761.06547 3000 157.36415 157.36415 5.6471695 5.6471695 293.50678 293.50678 289665.12 289665.12 608.05647 608.05647 Loop time of 16.1694 on 1 procs for 1000 steps with 4000 atoms Performance: 5.343 ns/day, 4.492 hours/ns, 61.845 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.406 | 15.406 | 15.406 | 0.0 | 95.28 Neigh | 0.37052 | 0.37052 | 0.37052 | 0.0 | 2.29 Comm | 0.07664 | 0.07664 | 0.07664 | 0.0 | 0.47 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.25823 | 0.25823 | 0.25823 | 0.0 | 1.60 Other | | 0.0577 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4916 ave 4916 max 4916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243542 ave 243542 max 243542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243542 Ave neighs/atom = 60.8855 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.386 | 5.386 | 5.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 157.36415 157.36415 5.6471695 5.6471695 293.50678 293.50678 289665.12 289665.12 608.05647 608.05647 4000 155.7888 155.7888 3.8147427 3.8147427 294.00411 294.00411 354307.11 354307.11 487.0726 487.0726 Loop time of 13.4847 on 1 procs for 1000 steps with 4000 atoms Performance: 6.407 ns/day, 3.746 hours/ns, 74.158 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.844 | 12.844 | 12.844 | 0.0 | 95.25 Neigh | 0.22438 | 0.22438 | 0.22438 | 0.0 | 1.66 Comm | 0.094455 | 0.094455 | 0.094455 | 0.0 | 0.70 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24391 | 0.24391 | 0.24391 | 0.0 | 1.81 Other | | 0.07768 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197032 ave 197032 max 197032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197032 Ave neighs/atom = 49.258 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.386 | 5.386 | 5.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 155.7888 155.7888 3.8147427 3.8147427 294.00411 294.00411 354307.11 354307.11 487.0726 487.0726 5000 154.93967 154.93967 3.2748165 3.2748165 293.40593 293.40593 430862.74 430862.74 396.12178 396.12178 Loop time of 10.8021 on 1 procs for 1000 steps with 4000 atoms Performance: 7.998 ns/day, 3.001 hours/ns, 92.574 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.208 | 10.208 | 10.208 | 0.0 | 94.50 Neigh | 0.23162 | 0.23162 | 0.23162 | 0.0 | 2.14 Comm | 0.071922 | 0.071922 | 0.071922 | 0.0 | 0.67 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25327 | 0.25327 | 0.25327 | 0.0 | 2.34 Other | | 0.03701 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4184 ave 4184 max 4184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162260 ave 162260 max 162260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162260 Ave neighs/atom = 40.565 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.609118153696, Press = 401.533908577688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.39 | 5.39 | 5.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 154.93967 154.93967 3.2748165 3.2748165 293.40593 293.40593 430862.74 430862.74 396.12178 396.12178 6000 155.3082 155.3082 2.7111224 2.7111224 295.20939 295.20939 521463.53 521463.53 326.00474 326.00474 Loop time of 10.4708 on 1 procs for 1000 steps with 4000 atoms Performance: 8.252 ns/day, 2.909 hours/ns, 95.504 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7058 | 9.7058 | 9.7058 | 0.0 | 92.69 Neigh | 0.22945 | 0.22945 | 0.22945 | 0.0 | 2.19 Comm | 0.089662 | 0.089662 | 0.089662 | 0.0 | 0.86 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40743 | 0.40743 | 0.40743 | 0.0 | 3.89 Other | | 0.03837 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829 ave 3829 max 3829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135228 ave 135228 max 135228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135228 Ave neighs/atom = 33.807 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.089379087946, Press = 362.474873002002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 155.3082 155.3082 2.7111224 2.7111224 295.20939 295.20939 521463.53 521463.53 326.00474 326.00474 7000 157.00086 157.00086 2.1707191 2.1707191 299.52941 299.52941 628790.72 628790.72 272.12114 272.12114 Loop time of 8.23772 on 1 procs for 1000 steps with 4000 atoms Performance: 10.488 ns/day, 2.288 hours/ns, 121.393 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.704 | 7.704 | 7.704 | 0.0 | 93.52 Neigh | 0.1905 | 0.1905 | 0.1905 | 0.0 | 2.31 Comm | 0.048132 | 0.048132 | 0.048132 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2579 | 0.2579 | 0.2579 | 0.0 | 3.13 Other | | 0.0372 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111032 ave 111032 max 111032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111032 Ave neighs/atom = 27.758 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.198073529103, Press = 329.982421818904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.401 | 5.401 | 5.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 157.00086 157.00086 2.1707191 2.1707191 299.52941 299.52941 628790.72 628790.72 272.12114 272.12114 8000 155.32426 155.32426 1.7560645 1.7560645 297.0881 297.0881 755767.73 755767.73 223.15953 223.15953 Loop time of 4.86998 on 1 procs for 1000 steps with 4000 atoms Performance: 17.741 ns/day, 1.353 hours/ns, 205.340 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4041 | 4.4041 | 4.4041 | 0.0 | 90.43 Neigh | 0.12667 | 0.12667 | 0.12667 | 0.0 | 2.60 Comm | 0.10616 | 0.10616 | 0.10616 | 0.0 | 2.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21657 | 0.21657 | 0.21657 | 0.0 | 4.45 Other | | 0.01642 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3311 ave 3311 max 3311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92116 ave 92116 max 92116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92116 Ave neighs/atom = 23.029 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.035934000619, Press = 301.610336209799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 155.32426 155.32426 1.7560645 1.7560645 297.0881 297.0881 755767.73 755767.73 223.15953 223.15953 9000 153.86097 153.86097 1.6279915 1.6279915 294.50503 294.50503 906413.7 906413.7 183.96699 183.96699 Loop time of 5.69637 on 1 procs for 1000 steps with 4000 atoms Performance: 15.168 ns/day, 1.582 hours/ns, 175.550 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0613 | 5.0613 | 5.0613 | 0.0 | 88.85 Neigh | 0.25587 | 0.25587 | 0.25587 | 0.0 | 4.49 Comm | 0.026757 | 0.026757 | 0.026757 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3162 | 0.3162 | 0.3162 | 0.0 | 5.55 Other | | 0.0362 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3032 ave 3032 max 3032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76902 ave 76902 max 76902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76902 Ave neighs/atom = 19.2255 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.051190245391, Press = 277.035959779663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.42 | 5.42 | 5.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 153.86097 153.86097 1.6279915 1.6279915 294.50503 294.50503 906413.7 906413.7 183.96699 183.96699 10000 151.67709 151.67709 1.3344146 1.3344146 290.8481 290.8481 1084513.8 1084513.8 151.24291 151.24291 Loop time of 4.83885 on 1 procs for 1000 steps with 4000 atoms Performance: 17.855 ns/day, 1.344 hours/ns, 206.661 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2425 | 4.2425 | 4.2425 | 0.0 | 87.68 Neigh | 0.20294 | 0.20294 | 0.20294 | 0.0 | 4.19 Comm | 0.042586 | 0.042586 | 0.042586 | 0.0 | 0.88 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33508 | 0.33508 | 0.33508 | 0.0 | 6.92 Other | | 0.01568 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2806 ave 2806 max 2806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64498 ave 64498 max 64498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64498 Ave neighs/atom = 16.1245 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.930637141744, Press = 255.404534794767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.427 | 5.427 | 5.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 151.67709 151.67709 1.3344146 1.3344146 290.8481 290.8481 1084513.8 1084513.8 151.24291 151.24291 11000 152.06281 152.06281 0.94982524 0.94982524 292.33832 292.33832 1295544.6 1295544.6 126.63669 126.63669 Loop time of 3.66236 on 1 procs for 1000 steps with 4000 atoms Performance: 23.591 ns/day, 1.017 hours/ns, 273.048 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1875 | 3.1875 | 3.1875 | 0.0 | 87.03 Neigh | 0.16015 | 0.16015 | 0.16015 | 0.0 | 4.37 Comm | 0.04156 | 0.04156 | 0.04156 | 0.0 | 1.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2374 | 0.2374 | 0.2374 | 0.0 | 6.48 Other | | 0.03574 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2635 ave 2635 max 2635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54206 ave 54206 max 54206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54206 Ave neighs/atom = 13.5515 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.984475534648, Press = 236.358112048558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.435 | 5.435 | 5.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 152.06281 152.06281 0.94982524 0.94982524 292.33832 292.33832 1295544.6 1295544.6 126.63669 126.63669 12000 151.90535 151.90535 0.74378425 0.74378425 292.4323 292.4323 1545298.8 1545298.8 105.79897 105.79897 Loop time of 3.92808 on 1 procs for 1000 steps with 4000 atoms Performance: 21.995 ns/day, 1.091 hours/ns, 254.577 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.362 | 3.362 | 3.362 | 0.0 | 85.59 Neigh | 0.21554 | 0.21554 | 0.21554 | 0.0 | 5.49 Comm | 0.07046 | 0.07046 | 0.07046 | 0.0 | 1.79 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26499 | 0.26499 | 0.26499 | 0.0 | 6.75 Other | | 0.01504 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2436 ave 2436 max 2436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45292 ave 45292 max 45292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45292 Ave neighs/atom = 11.323 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.008732633365, Press = 219.460962688477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.444 | 5.444 | 5.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 151.90535 151.90535 0.74378425 0.74378425 292.4323 292.4323 1545298.8 1545298.8 105.79897 105.79897 13000 153.14667 153.14667 0.91457099 0.91457099 294.50331 294.50331 1839964.1 1839964.1 89.512039 89.512039 Loop time of 2.66755 on 1 procs for 1000 steps with 4000 atoms Performance: 32.389 ns/day, 0.741 hours/ns, 374.876 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2796 | 2.2796 | 2.2796 | 0.0 | 85.45 Neigh | 0.10114 | 0.10114 | 0.10114 | 0.0 | 3.79 Comm | 0.018951 | 0.018951 | 0.018951 | 0.0 | 0.71 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.233 | 0.233 | 0.233 | 0.0 | 8.73 Other | | 0.03487 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2284 ave 2284 max 2284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38068 ave 38068 max 38068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38068 Ave neighs/atom = 9.517 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.972885543002, Press = 204.351363057093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.463 | 5.463 | 5.463 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 153.14667 153.14667 0.91457099 0.91457099 294.50331 294.50331 1839964.1 1839964.1 89.512039 89.512039 14000 152.83499 152.83499 0.53974186 0.53974186 294.62548 294.62548 2188428.2 2188428.2 75.006624 75.006624 Loop time of 3.10973 on 1 procs for 1000 steps with 4000 atoms Performance: 27.784 ns/day, 0.864 hours/ns, 321.571 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5913 | 2.5913 | 2.5913 | 0.0 | 83.33 Neigh | 0.098239 | 0.098239 | 0.098239 | 0.0 | 3.16 Comm | 0.038443 | 0.038443 | 0.038443 | 0.0 | 1.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33649 | 0.33649 | 0.33649 | 0.0 | 10.82 Other | | 0.04525 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32184 ave 32184 max 32184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32184 Ave neighs/atom = 8.046 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.942624003985, Press = 190.8535986232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 152.83499 152.83499 0.53974186 0.53974186 294.62548 294.62548 2188428.2 2188428.2 75.006624 75.006624 15000 153.88011 153.88011 0.54743045 0.54743045 296.63246 296.63246 2600240 2600240 63.5443 63.5443 Loop time of 2.64487 on 1 procs for 1000 steps with 4000 atoms Performance: 32.667 ns/day, 0.735 hours/ns, 378.090 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2816 | 2.2816 | 2.2816 | 0.0 | 86.26 Neigh | 0.09499 | 0.09499 | 0.09499 | 0.0 | 3.59 Comm | 0.017351 | 0.017351 | 0.017351 | 0.0 | 0.66 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21615 | 0.21615 | 0.21615 | 0.0 | 8.17 Other | | 0.03479 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2037 ave 2037 max 2037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26948 ave 26948 max 26948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26948 Ave neighs/atom = 6.737 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.987753310227, Press = 178.746308943364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.497 | 5.497 | 5.497 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 153.88011 153.88011 0.54743045 0.54743045 296.63246 296.63246 2600240 2600240 63.5443 63.5443 16000 148.57289 148.57289 0.37514677 0.37514677 286.69857 286.69857 3086560.3 3086560.3 51.61722 51.61722 Loop time of 2.46339 on 1 procs for 1000 steps with 4000 atoms Performance: 35.074 ns/day, 0.684 hours/ns, 405.944 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8918 | 1.8918 | 1.8918 | 0.0 | 76.80 Neigh | 0.11234 | 0.11234 | 0.11234 | 0.0 | 4.56 Comm | 0.076957 | 0.076957 | 0.076957 | 0.0 | 3.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36747 | 0.36747 | 0.36747 | 0.0 | 14.92 Other | | 0.01477 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1927 ave 1927 max 1927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 5.696 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.997155552481, Press = 167.835120083641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.51 | 5.51 | 5.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 148.57289 148.57289 0.37514677 0.37514677 286.69857 286.69857 3086560.3 3086560.3 51.61722 51.61722 17000 149.5434 149.5434 0.31771071 0.31771071 288.68721 288.68721 3660357 3660357 43.787482 43.787482 Loop time of 2.24613 on 1 procs for 1000 steps with 4000 atoms Performance: 38.466 ns/day, 0.624 hours/ns, 445.210 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8417 | 1.8417 | 1.8417 | 0.0 | 82.00 Neigh | 0.10475 | 0.10475 | 0.10475 | 0.0 | 4.66 Comm | 0.016282 | 0.016282 | 0.016282 | 0.0 | 0.72 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25879 | 0.25879 | 0.25879 | 0.0 | 11.52 Other | | 0.02453 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1807 ave 1807 max 1807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19194 ave 19194 max 19194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19194 Ave neighs/atom = 4.7985 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.048668927811, Press = 157.978433367292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.538 | 5.538 | 5.538 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 149.5434 149.5434 0.31771071 0.31771071 288.68721 288.68721 3660357 3660357 43.787482 43.787482 18000 152.62327 152.62327 0.32098073 0.32098073 294.6391 294.6391 4335341.2 4335341.2 37.718957 37.718957 Loop time of 1.89861 on 1 procs for 1000 steps with 4000 atoms Performance: 45.507 ns/day, 0.527 hours/ns, 526.700 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3276 | 1.3276 | 1.3276 | 0.0 | 69.92 Neigh | 0.062852 | 0.062852 | 0.062852 | 0.0 | 3.31 Comm | 0.035917 | 0.035917 | 0.035917 | 0.0 | 1.89 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41742 | 0.41742 | 0.41742 | 0.0 | 21.99 Other | | 0.05483 | | | 2.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16240 ave 16240 max 16240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16240 Ave neighs/atom = 4.06 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.026002281479, Press = 149.035830230379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.569 | 5.569 | 5.569 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 152.62327 152.62327 0.32098073 0.32098073 294.6391 294.6391 4335341.2 4335341.2 37.718957 37.718957 19000 152.6056 152.6056 0.24481947 0.24481947 294.75226 294.75226 5131195.8 5131195.8 31.850406 31.850406 Loop time of 1.87566 on 1 procs for 1000 steps with 4000 atoms Performance: 46.064 ns/day, 0.521 hours/ns, 533.146 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4203 | 1.4203 | 1.4203 | 0.0 | 75.72 Neigh | 0.040493 | 0.040493 | 0.040493 | 0.0 | 2.16 Comm | 0.054954 | 0.054954 | 0.054954 | 0.0 | 2.93 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34548 | 0.34548 | 0.34548 | 0.0 | 18.42 Other | | 0.01439 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1645 ave 1645 max 1645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13354 ave 13354 max 13354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13354 Ave neighs/atom = 3.3385 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.998469922067, Press = 140.909368961189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.586 | 5.586 | 5.586 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 152.6056 152.6056 0.24481947 0.24481947 294.75226 294.75226 5131195.8 5131195.8 31.850406 31.850406 20000 152.46639 152.46639 0.19465621 0.19465621 294.58 294.58 6070267.9 6070267.9 26.88019 26.88019 Loop time of 1.67931 on 1 procs for 1000 steps with 4000 atoms Performance: 51.450 ns/day, 0.466 hours/ns, 595.483 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2026 | 1.2026 | 1.2026 | 0.0 | 71.61 Neigh | 0.061129 | 0.061129 | 0.061129 | 0.0 | 3.64 Comm | 0.014486 | 0.014486 | 0.014486 | 0.0 | 0.86 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32678 | 0.32678 | 0.32678 | 0.0 | 19.46 Other | | 0.07429 | | | 4.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1521 ave 1521 max 1521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11372 ave 11372 max 11372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11372 Ave neighs/atom = 2.843 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.025260653726, Press = 133.509277828134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.623 | 5.623 | 5.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 152.46639 152.46639 0.19465621 0.19465621 294.58 294.58 6070267.9 6070267.9 26.88019 26.88019 21000 147.03714 147.03714 0.16164802 0.16164802 284.14061 284.14061 7173736.9 7173736.9 21.932366 21.932366 Loop time of 1.43955 on 1 procs for 1000 steps with 4000 atoms Performance: 60.019 ns/day, 0.400 hours/ns, 694.659 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0762 | 1.0762 | 1.0762 | 0.0 | 74.76 Neigh | 0.042441 | 0.042441 | 0.042441 | 0.0 | 2.95 Comm | 0.033854 | 0.033854 | 0.033854 | 0.0 | 2.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25335 | 0.25335 | 0.25335 | 0.0 | 17.60 Other | | 0.03365 | | | 2.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1445 ave 1445 max 1445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 2.3455 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.97779260934, Press = 126.74234353344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.685 | 5.685 | 5.685 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 147.03714 147.03714 0.16164802 0.16164802 284.14061 284.14061 7173736.9 7173736.9 21.932366 21.932366 22000 151.01056 151.01056 0.094412371 0.094412371 291.95752 291.95752 8469909.6 8469909.6 19.066184 19.066184 Loop time of 1.4425 on 1 procs for 1000 steps with 4000 atoms Performance: 59.896 ns/day, 0.401 hours/ns, 693.243 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98411 | 0.98411 | 0.98411 | 0.0 | 68.22 Neigh | 0.056958 | 0.056958 | 0.056958 | 0.0 | 3.95 Comm | 0.01329 | 0.01329 | 0.01329 | 0.0 | 0.92 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33444 | 0.33444 | 0.33444 | 0.0 | 23.18 Other | | 0.05366 | | | 3.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8222 ave 8222 max 8222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8222 Ave neighs/atom = 2.0555 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.938544176338, Press = 120.545829966728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.731 | 5.731 | 5.731 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 151.01056 151.01056 0.094412371 0.094412371 291.95752 291.95752 8469909.6 8469909.6 19.066184 19.066184 23000 152.08374 152.08374 0.14344454 0.14344454 293.9388 293.9388 9998224 9998224 16.274169 16.274169 Loop time of 1.46022 on 1 procs for 1000 steps with 4000 atoms Performance: 59.169 ns/day, 0.406 hours/ns, 684.827 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91879 | 0.91879 | 0.91879 | 0.0 | 62.92 Neigh | 0.11764 | 0.11764 | 0.11764 | 0.0 | 8.06 Comm | 0.032904 | 0.032904 | 0.032904 | 0.0 | 2.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3771 | 0.3771 | 0.3771 | 0.0 | 25.82 Other | | 0.01376 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1285 ave 1285 max 1285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7044 Ave neighs/atom = 1.761 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.950796208085, Press = 114.860531783281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.782 | 5.782 | 5.782 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 152.08374 152.08374 0.14344454 0.14344454 293.9388 293.9388 9998224 9998224 16.274169 16.274169 24000 152.12441 152.12441 0.084960391 0.084960391 294.13062 294.13062 11793789 11793789 13.791145 13.791145 Loop time of 0.680665 on 1 procs for 1000 steps with 4000 atoms Performance: 126.935 ns/day, 0.189 hours/ns, 1469.151 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4573 | 0.4573 | 0.4573 | 0.0 | 67.18 Neigh | 0.039646 | 0.039646 | 0.039646 | 0.0 | 5.82 Comm | 0.012552 | 0.012552 | 0.012552 | 0.0 | 1.84 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15735 | 0.15735 | 0.15735 | 0.0 | 23.12 Other | | 0.01378 | | | 2.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1198 ave 1198 max 1198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6068 ave 6068 max 6068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6068 Ave neighs/atom = 1.517 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.917912544386, Press = 109.627596572021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 152.12441 152.12441 0.084960391 0.084960391 294.13062 294.13062 11793789 11793789 13.791145 13.791145 25000 153.31206 153.31206 0.092912361 0.092912361 296.41282 296.41282 13906312 13906312 11.787207 11.787207 Loop time of 1.09576 on 1 procs for 1000 steps with 4000 atoms Performance: 78.849 ns/day, 0.304 hours/ns, 912.609 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67701 | 0.67701 | 0.67701 | 0.0 | 61.78 Neigh | 0.059018 | 0.059018 | 0.059018 | 0.0 | 5.39 Comm | 0.031621 | 0.031621 | 0.031621 | 0.0 | 2.89 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31476 | 0.31476 | 0.31476 | 0.0 | 28.72 Other | | 0.01332 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1110 ave 1110 max 1110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5064 ave 5064 max 5064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5064 Ave neighs/atom = 1.266 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.927744076359, Press = 104.803776665704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.928 | 5.928 | 5.928 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 153.31206 153.31206 0.092912361 0.092912361 296.41282 296.41282 13906312 13906312 11.787207 11.787207 26000 152.38589 152.38589 0.091910038 0.091910038 294.62303 294.62303 16391611 16391611 9.9381765 9.9381765 Loop time of 1.26179 on 1 procs for 1000 steps with 4000 atoms Performance: 68.474 ns/day, 0.350 hours/ns, 792.527 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7179 | 0.7179 | 0.7179 | 0.0 | 56.90 Neigh | 0.061801 | 0.061801 | 0.061801 | 0.0 | 4.90 Comm | 0.031291 | 0.031291 | 0.031291 | 0.0 | 2.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41716 | 0.41716 | 0.41716 | 0.0 | 33.06 Other | | 0.0336 | | | 2.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4244 ave 4244 max 4244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4244 Ave neighs/atom = 1.061 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.957807138616, Press = 100.346683521765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.03 | 6.03 | 6.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 152.38589 152.38589 0.091910038 0.091910038 294.62303 294.62303 16391611 16391611 9.9381765 9.9381765 27000 153.0275 153.0275 0.062916502 0.062916502 295.92036 295.92036 19304131 19304131 8.4724183 8.4724183 Loop time of 1.03755 on 1 procs for 1000 steps with 4000 atoms Performance: 83.273 ns/day, 0.288 hours/ns, 963.813 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63121 | 0.63121 | 0.63121 | 0.0 | 60.84 Neigh | 0.082974 | 0.082974 | 0.082974 | 0.0 | 8.00 Comm | 0.030943 | 0.030943 | 0.030943 | 0.0 | 2.98 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25675 | 0.25675 | 0.25675 | 0.0 | 24.75 Other | | 0.03563 | | | 3.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 991 ave 991 max 991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3510 ave 3510 max 3510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3510 Ave neighs/atom = 0.8775 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.955170140984, Press = 96.2182847809886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.104 | 6.104 | 6.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 153.0275 153.0275 0.062916502 0.062916502 295.92036 295.92036 19304131 19304131 8.4724183 8.4724183 28000 149.64715 149.64715 0.11435139 0.11435139 289.28133 289.28133 22731094 22731094 7.0383806 7.0383806 Loop time of 0.933997 on 1 procs for 1000 steps with 4000 atoms Performance: 92.506 ns/day, 0.259 hours/ns, 1070.667 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37533 | 0.37533 | 0.37533 | 0.0 | 40.19 Neigh | 0.13153 | 0.13153 | 0.13153 | 0.0 | 14.08 Comm | 0.010915 | 0.010915 | 0.010915 | 0.0 | 1.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3832 | 0.3832 | 0.3832 | 0.0 | 41.03 Other | | 0.03299 | | | 3.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 935 ave 935 max 935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3064 ave 3064 max 3064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3064 Ave neighs/atom = 0.766 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.967865107261, Press = 92.3881924458088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.226 | 6.226 | 6.226 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 149.64715 149.64715 0.11435139 0.11435139 289.28133 289.28133 22731094 22731094 7.0383806 7.0383806 29000 150.59008 150.59008 0.03772695 0.03772695 291.25374 291.25374 26747145 26747145 6.015903 6.015903 Loop time of 1.10992 on 1 procs for 1000 steps with 4000 atoms Performance: 77.843 ns/day, 0.308 hours/ns, 900.966 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5822 | 0.5822 | 0.5822 | 0.0 | 52.45 Neigh | 0.1066 | 0.1066 | 0.1066 | 0.0 | 9.60 Comm | 0.01014 | 0.01014 | 0.01014 | 0.0 | 0.91 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34528 | 0.34528 | 0.34528 | 0.0 | 31.11 Other | | 0.06567 | | | 5.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2648 ave 2648 max 2648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2648 Ave neighs/atom = 0.662 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.971843007117, Press = 88.8273624260871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.36 | 6.36 | 6.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 150.59008 150.59008 0.03772695 0.03772695 291.25374 291.25374 26747145 26747145 6.015903 6.015903 30000 150.96058 150.96058 0.049107823 0.049107823 291.94847 291.94847 31460926 31460926 5.1275653 5.1275653 Loop time of 1.11179 on 1 procs for 1000 steps with 4000 atoms Performance: 77.712 ns/day, 0.309 hours/ns, 899.447 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70685 | 0.70685 | 0.70685 | 0.0 | 63.58 Neigh | 0.097488 | 0.097488 | 0.097488 | 0.0 | 8.77 Comm | 0.05007 | 0.05007 | 0.05007 | 0.0 | 4.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21476 | 0.21476 | 0.21476 | 0.0 | 19.32 Other | | 0.0426 | | | 3.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2220 ave 2220 max 2220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2220 Ave neighs/atom = 0.555 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.977931738593, Press = 85.5109816354035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.559 | 6.559 | 6.559 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 150.96058 150.96058 0.049107823 0.049107823 291.94847 291.94847 31460926 31460926 5.1275653 5.1275653 31000 154.21002 154.21002 0.015645265 0.015645265 298.29948 298.29948 36989967 36989967 4.4540287 4.4540287 Loop time of 1.07324 on 1 procs for 1000 steps with 4000 atoms Performance: 80.504 ns/day, 0.298 hours/ns, 931.755 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53941 | 0.53941 | 0.53941 | 0.0 | 50.26 Neigh | 0.12787 | 0.12787 | 0.12787 | 0.0 | 11.91 Comm | 0.0094621 | 0.0094621 | 0.0094621 | 0.0 | 0.88 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36407 | 0.36407 | 0.36407 | 0.0 | 33.92 Other | | 0.0324 | | | 3.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 771 ave 771 max 771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1916 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 0.479 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.982596078979, Press = 82.4166698054126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.725 | 6.725 | 6.725 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 154.21002 154.21002 0.015645265 0.015645265 298.29948 298.29948 36989967 36989967 4.4540287 4.4540287 32000 152.66735 152.66735 0.0092512132 0.0092512132 295.32745 295.32745 43465543 43465543 3.7522184 3.7522184 Loop time of 0.992058 on 1 procs for 1000 steps with 4000 atoms Performance: 87.092 ns/day, 0.276 hours/ns, 1008.006 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57504 | 0.57504 | 0.57504 | 0.0 | 57.96 Neigh | 0.11269 | 0.11269 | 0.11269 | 0.0 | 11.36 Comm | 0.0092144 | 0.0092144 | 0.0092144 | 0.0 | 0.93 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26288 | 0.26288 | 0.26288 | 0.0 | 26.50 Other | | 0.0322 | | | 3.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 743 ave 743 max 743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1564 ave 1564 max 1564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1564 Ave neighs/atom = 0.391 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.961981526288, Press = 79.5241855905945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.969 | 6.969 | 6.969 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 152.66735 152.66735 0.0092512132 0.0092512132 295.32745 295.32745 43465543 43465543 3.7522184 3.7522184 33000 149.31176 149.31176 0.02216728 0.02216728 288.81085 288.81085 51059989 51059989 3.1241814 3.1241814 Loop time of 0.903077 on 1 procs for 1000 steps with 4000 atoms Performance: 95.673 ns/day, 0.251 hours/ns, 1107.325 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4577 | 0.4577 | 0.4577 | 0.0 | 50.68 Neigh | 0.11722 | 0.11722 | 0.11722 | 0.0 | 12.98 Comm | 0.0093551 | 0.0093551 | 0.0093551 | 0.0 | 1.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3066 | 0.3066 | 0.3066 | 0.0 | 33.95 Other | | 0.01216 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 700 ave 700 max 700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1298 ave 1298 max 1298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1298 Ave neighs/atom = 0.3245 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.94936081753, Press = 76.8163077881246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.241 | 7.241 | 7.241 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 149.31176 149.31176 0.02216728 0.02216728 288.81085 288.81085 51059989 51059989 3.1241814 3.1241814 34000 150.33341 150.33341 0.025498246 0.025498246 290.78084 290.78084 59902131 59902131 2.6813695 2.6813695 Loop time of 1.29785 on 1 procs for 1000 steps with 4000 atoms Performance: 66.572 ns/day, 0.361 hours/ns, 770.505 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6069 | 0.6069 | 0.6069 | 0.0 | 46.76 Neigh | 0.20419 | 0.20419 | 0.20419 | 0.0 | 15.73 Comm | 0.0089602 | 0.0089602 | 0.0089602 | 0.0 | 0.69 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42544 | 0.42544 | 0.42544 | 0.0 | 32.78 Other | | 0.05233 | | | 4.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 653 ave 653 max 653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1140 ave 1140 max 1140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1140 Ave neighs/atom = 0.285 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.870471062523, Press = 74.2763891329671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.541 | 7.541 | 7.541 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 150.33341 150.33341 0.025498246 0.025498246 290.78084 290.78084 59902131 59902131 2.6813695 2.6813695 35000 151.74877 151.74877 0.0055900422 0.0055900422 293.55746 293.55746 70302634 70302634 2.3057518 2.3057518 Loop time of 0.96331 on 1 procs for 1000 steps with 4000 atoms Performance: 89.691 ns/day, 0.268 hours/ns, 1038.087 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49233 | 0.49233 | 0.49233 | 0.0 | 51.11 Neigh | 0.10819 | 0.10819 | 0.10819 | 0.0 | 11.23 Comm | 0.028646 | 0.028646 | 0.028646 | 0.0 | 2.97 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32236 | 0.32236 | 0.32236 | 0.0 | 33.46 Other | | 0.01176 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900 Ave neighs/atom = 0.225 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.845102849148, Press = 71.8913802844967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.872 | 7.872 | 7.872 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 151.74877 151.74877 0.0055900422 0.0055900422 293.55746 293.55746 70302634 70302634 2.3057518 2.3057518 36000 151.57659 151.57659 0.027457249 0.027457249 293.18208 293.18208 82505031 82505031 1.9626967 1.9626967 Loop time of 0.888025 on 1 procs for 1000 steps with 4000 atoms Performance: 97.295 ns/day, 0.247 hours/ns, 1126.094 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3945 | 0.3945 | 0.3945 | 0.0 | 44.42 Neigh | 0.14172 | 0.14172 | 0.14172 | 0.0 | 15.96 Comm | 0.0084102 | 0.0084102 | 0.0084102 | 0.0 | 0.95 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33166 | 0.33166 | 0.33166 | 0.0 | 37.35 Other | | 0.0117 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 581 ave 581 max 581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772 Ave neighs/atom = 0.193 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.847006905494, Press = 69.6480933688176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.235 | 8.235 | 8.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 151.57659 151.57659 0.027457249 0.027457249 293.18208 293.18208 82505031 82505031 1.9626967 1.9626967 37000 154.34345 154.34345 0.0014550764 0.0014550764 298.58505 298.58505 96806982 96806982 1.7029946 1.7029946 Loop time of 1.12067 on 1 procs for 1000 steps with 4000 atoms Performance: 77.097 ns/day, 0.311 hours/ns, 892.322 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5558 | 0.5558 | 0.5558 | 0.0 | 49.60 Neigh | 0.099028 | 0.099028 | 0.099028 | 0.0 | 8.84 Comm | 0.0082278 | 0.0082278 | 0.0082278 | 0.0 | 0.73 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4253 | 0.4253 | 0.4253 | 0.0 | 37.95 Other | | 0.03228 | | | 2.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 539 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716 ave 716 max 716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716 Ave neighs/atom = 0.179 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.870221350361, Press = 67.5349273415436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.842 | 8.842 | 8.842 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 154.34345 154.34345 0.0014550764 0.0014550764 298.58505 298.58505 96806982 96806982 1.7029946 1.7029946 38000 153.1201 153.1201 0.016646047 0.016646047 296.18902 296.18902 1.1348082e+08 1.1348082e+08 1.4414738 1.4414738 Loop time of 0.899962 on 1 procs for 1000 steps with 4000 atoms Performance: 96.004 ns/day, 0.250 hours/ns, 1111.158 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33036 | 0.33036 | 0.33036 | 0.0 | 36.71 Neigh | 0.21755 | 0.21755 | 0.21755 | 0.0 | 24.17 Comm | 0.0081103 | 0.0081103 | 0.0081103 | 0.0 | 0.90 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27236 | 0.27236 | 0.27236 | 0.0 | 30.26 Other | | 0.07154 | | | 7.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 509 ave 509 max 509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580 Ave neighs/atom = 0.145 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.83143898453, Press = 65.5410354062646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.29 | 9.29 | 9.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 153.1201 153.1201 0.016646047 0.016646047 296.18902 296.18902 1.1348082e+08 1.1348082e+08 1.4414738 1.4414738 39000 148.90786 148.90786 0.039179985 0.039179985 287.99656 287.99656 1.3304109e+08 1.3304109e+08 1.1957042 1.1957042 Loop time of 0.878361 on 1 procs for 1000 steps with 4000 atoms Performance: 98.365 ns/day, 0.244 hours/ns, 1138.484 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29509 | 0.29509 | 0.29509 | 0.0 | 33.60 Neigh | 0.15404 | 0.15404 | 0.15404 | 0.0 | 17.54 Comm | 0.030008 | 0.030008 | 0.030008 | 0.0 | 3.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38788 | 0.38788 | 0.38788 | 0.0 | 44.16 Other | | 0.01131 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 477 ave 477 max 477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540 Ave neighs/atom = 0.135 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.823354195622, Press = 63.6575981980757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.903 | 9.903 | 9.903 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 148.90786 148.90786 0.039179985 0.039179985 287.99656 287.99656 1.3304109e+08 1.3304109e+08 1.1957042 1.1957042 40000 151.51494 151.51494 0.010532961 0.010532961 293.09554 293.09554 1.5583795e+08 1.5583795e+08 1.0386136 1.0386136 Loop time of 0.889006 on 1 procs for 1000 steps with 4000 atoms Performance: 97.187 ns/day, 0.247 hours/ns, 1124.852 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36784 | 0.36784 | 0.36784 | 0.0 | 41.38 Neigh | 0.27188 | 0.27188 | 0.27188 | 0.0 | 30.58 Comm | 0.0078087 | 0.0078087 | 0.0078087 | 0.0 | 0.88 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23049 | 0.23049 | 0.23049 | 0.0 | 25.93 Other | | 0.01096 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 459 ave 459 max 459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424 Ave neighs/atom = 0.106 Neighbor list builds = 50 Dangerous builds = 0 if "${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 155837949.216762 A^3 has become larger than 145722516.377902 A^3. Aborting calculation. Total wall time: 0:02:51