# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8755435347557072*${_u_distance} variable latticeconst_converted equal 2.8755435347557072*1 lattice bcc ${latticeconst_converted} lattice bcc 2.87554353475571 Lattice spacing in x,y,z = 2.87554 2.87554 2.87554 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.7554 28.7554 28.7554) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000280142 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cr__MO_859700307573_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Cr mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23777.1523866401 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23777.1523866401/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23777.1523866401/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23777.1523866401/(1*1*${_u_distance}) variable V0_metal equal 23777.1523866401/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23777.1523866401*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23777.1523866401 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.0535 ghost atom cutoff = 11.0535 binsize = 5.52675, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0535 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.421 | 7.421 | 7.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7662.7849 -7662.7849 -7748.8679 -7748.8679 333.15 333.15 23777.152 23777.152 3867.0664 3867.0664 1000 -7577.0421 -7577.0421 -7659.4788 -7659.4788 319.03854 319.03854 23989.758 23989.758 1696.2741 1696.2741 Loop time of 33.2189 on 1 procs for 1000 steps with 2000 atoms Performance: 2.601 ns/day, 9.227 hours/ns, 30.103 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.946 | 32.946 | 32.946 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11902 | 0.11902 | 0.11902 | 0.0 | 0.36 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.12034 | 0.12034 | 0.12034 | 0.0 | 0.36 Other | | 0.03354 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.06e+06 ave 1.06e+06 max 1.06e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060000 Ave neighs/atom = 530 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7577.0421 -7577.0421 -7659.4788 -7659.4788 319.03854 319.03854 23989.758 23989.758 1696.2741 1696.2741 2000 -7573.7468 -7573.7468 -7660.3269 -7660.3269 335.07404 335.07404 24033.666 24033.666 -1863.5998 -1863.5998 Loop time of 31.3798 on 1 procs for 1000 steps with 2000 atoms Performance: 2.753 ns/day, 8.717 hours/ns, 31.868 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.076 | 31.076 | 31.076 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12979 | 0.12979 | 0.12979 | 0.0 | 0.41 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15971 | 0.15971 | 0.15971 | 0.0 | 0.51 Other | | 0.01386 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975348 ave 975348 max 975348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975348 Ave neighs/atom = 487.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7573.7468 -7573.7468 -7660.3269 -7660.3269 335.07404 335.07404 24033.666 24033.666 -1863.5998 -1863.5998 3000 -7579.2517 -7579.2517 -7662.3908 -7662.3908 321.75677 321.75677 24017.858 24017.858 -1043.9096 -1043.9096 Loop time of 31.7575 on 1 procs for 1000 steps with 2000 atoms Performance: 2.721 ns/day, 8.822 hours/ns, 31.489 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.573 | 31.573 | 31.573 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070397 | 0.070397 | 0.070397 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.10066 | 0.10066 | 0.10066 | 0.0 | 0.32 Other | | 0.01383 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972004 ave 972004 max 972004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972004 Ave neighs/atom = 486.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7579.2517 -7579.2517 -7662.3908 -7662.3908 321.75677 321.75677 24017.858 24017.858 -1043.9096 -1043.9096 4000 -7573.1548 -7573.1548 -7659.5424 -7659.5424 334.32881 334.32881 23996.657 23996.657 1241.5154 1241.5154 Loop time of 30.5387 on 1 procs for 1000 steps with 2000 atoms Performance: 2.829 ns/day, 8.483 hours/ns, 32.745 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.216 | 30.216 | 30.216 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1495 | 0.1495 | 0.1495 | 0.0 | 0.49 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.11902 | 0.11902 | 0.11902 | 0.0 | 0.39 Other | | 0.05367 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972958 ave 972958 max 972958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972958 Ave neighs/atom = 486.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7573.1548 -7573.1548 -7659.5424 -7659.5424 334.32881 334.32881 23996.657 23996.657 1241.5154 1241.5154 5000 -7578.1252 -7578.1252 -7663.9299 -7663.9299 332.07314 332.07314 23956.829 23956.829 3571.3307 3571.3307 Loop time of 28.5075 on 1 procs for 1000 steps with 2000 atoms Performance: 3.031 ns/day, 7.919 hours/ns, 35.078 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.248 | 28.248 | 28.248 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088742 | 0.088742 | 0.088742 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13784 | 0.13784 | 0.13784 | 0.0 | 0.48 Other | | 0.03342 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975344 ave 975344 max 975344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975344 Ave neighs/atom = 487.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 329.249696351538, Press = 19.9624076427994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7578.1252 -7578.1252 -7663.9299 -7663.9299 332.07314 332.07314 23956.829 23956.829 3571.3307 3571.3307 6000 -7575.6807 -7575.6807 -7662.4807 -7662.4807 335.9251 335.9251 24005.623 24005.623 18.084419 18.084419 Loop time of 29.5873 on 1 procs for 1000 steps with 2000 atoms Performance: 2.920 ns/day, 8.219 hours/ns, 33.798 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.398 | 29.398 | 29.398 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071669 | 0.071669 | 0.071669 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083647 | 0.083647 | 0.083647 | 0.0 | 0.28 Other | | 0.0339 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977614 ave 977614 max 977614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977614 Ave neighs/atom = 488.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.736112471174, Press = 71.1224287585453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7575.6807 -7575.6807 -7662.4807 -7662.4807 335.9251 335.9251 24005.623 24005.623 18.084419 18.084419 7000 -7574.8798 -7574.8798 -7660.1127 -7660.1127 329.86032 329.86032 24032.867 24032.867 -1840.0343 -1840.0343 Loop time of 28.2325 on 1 procs for 1000 steps with 2000 atoms Performance: 3.060 ns/day, 7.842 hours/ns, 35.420 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.967 | 27.967 | 27.967 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070081 | 0.070081 | 0.070081 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16211 | 0.16211 | 0.16211 | 0.0 | 0.57 Other | | 0.03372 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974276 ave 974276 max 974276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974276 Ave neighs/atom = 487.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.267558052101, Press = -2.5866753154828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7574.8798 -7574.8798 -7660.1127 -7660.1127 329.86032 329.86032 24032.867 24032.867 -1840.0343 -1840.0343 8000 -7576.8649 -7576.8649 -7662.4453 -7662.4453 331.20522 331.20522 24018.04 24018.04 -1034.1128 -1034.1128 Loop time of 27.0576 on 1 procs for 1000 steps with 2000 atoms Performance: 3.193 ns/day, 7.516 hours/ns, 36.958 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.852 | 26.852 | 26.852 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089904 | 0.089904 | 0.089904 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.082402 | 0.082402 | 0.082402 | 0.0 | 0.30 Other | | 0.03373 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972354 ave 972354 max 972354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972354 Ave neighs/atom = 486.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.042451754896, Press = -13.8254923956212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7576.8649 -7576.8649 -7662.4453 -7662.4453 331.20522 331.20522 24018.04 24018.04 -1034.1128 -1034.1128 9000 -7576.6305 -7576.6305 -7662.5605 -7662.5605 332.55809 332.55809 24012.995 24012.995 -596.86609 -596.86609 Loop time of 27.3262 on 1 procs for 1000 steps with 2000 atoms Performance: 3.162 ns/day, 7.591 hours/ns, 36.595 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.09 | 27.09 | 27.09 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069329 | 0.069329 | 0.069329 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15345 | 0.15345 | 0.15345 | 0.0 | 0.56 Other | | 0.01385 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972756 ave 972756 max 972756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972756 Ave neighs/atom = 486.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.896336727312, Press = -18.4129470614635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7576.6305 -7576.6305 -7662.5605 -7662.5605 332.55809 332.55809 24012.995 24012.995 -596.86609 -596.86609 10000 -7574.793 -7574.793 -7662.4952 -7662.4952 339.41686 339.41686 23993.606 23993.606 1043.1436 1043.1436 Loop time of 23.76 on 1 procs for 1000 steps with 2000 atoms Performance: 3.636 ns/day, 6.600 hours/ns, 42.087 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.595 | 23.595 | 23.595 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069176 | 0.069176 | 0.069176 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.082381 | 0.082381 | 0.082381 | 0.0 | 0.35 Other | | 0.01353 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974050 ave 974050 max 974050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974050 Ave neighs/atom = 487.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.679546551809, Press = -13.5053974940112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7574.793 -7574.793 -7662.4952 -7662.4952 339.41686 339.41686 23993.606 23993.606 1043.1436 1043.1436 11000 -7578.9335 -7578.9335 -7662.995 -7662.995 325.3268 325.3268 23963.295 23963.295 3111.0798 3111.0798 Loop time of 26.585 on 1 procs for 1000 steps with 2000 atoms Performance: 3.250 ns/day, 7.385 hours/ns, 37.615 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.359 | 26.359 | 26.359 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069092 | 0.069092 | 0.069092 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14281 | 0.14281 | 0.14281 | 0.0 | 0.54 Other | | 0.01363 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975076 ave 975076 max 975076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975076 Ave neighs/atom = 487.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.3984043557, Press = -0.0388627323761949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7578.9335 -7578.9335 -7662.995 -7662.995 325.3268 325.3268 23963.295 23963.295 3111.0798 3111.0798 12000 -7573.9507 -7573.9507 -7661.1274 -7661.1274 337.3825 337.3825 23996.793 23996.793 982.34897 982.34897 Loop time of 23.8384 on 1 procs for 1000 steps with 2000 atoms Performance: 3.624 ns/day, 6.622 hours/ns, 41.949 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.594 | 23.594 | 23.594 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049042 | 0.049042 | 0.049042 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.182 | 0.182 | 0.182 | 0.0 | 0.76 Other | | 0.01361 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976884 ave 976884 max 976884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976884 Ave neighs/atom = 488.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.18333664225, Press = 7.1843809446087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7573.9507 -7573.9507 -7661.1274 -7661.1274 337.3825 337.3825 23996.793 23996.793 982.34897 982.34897 13000 -7576.0586 -7576.0586 -7664.3163 -7664.3163 341.56658 341.56658 24040.011 24040.011 -3038.4839 -3038.4839 Loop time of 24.141 on 1 procs for 1000 steps with 2000 atoms Performance: 3.579 ns/day, 6.706 hours/ns, 41.423 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.952 | 23.952 | 23.952 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069288 | 0.069288 | 0.069288 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10607 | 0.10607 | 0.10607 | 0.0 | 0.44 Other | | 0.01391 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974922 ave 974922 max 974922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974922 Ave neighs/atom = 487.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.151415921581, Press = 1.00012148659887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7576.0586 -7576.0586 -7664.3163 -7664.3163 341.56658 341.56658 24040.011 24040.011 -3038.4839 -3038.4839 14000 -7575.1081 -7575.1081 -7661.8754 -7661.8754 335.79841 335.79841 24030.637 24030.637 -1936.8435 -1936.8435 Loop time of 26.1555 on 1 procs for 1000 steps with 2000 atoms Performance: 3.303 ns/day, 7.265 hours/ns, 38.233 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.93 | 25.93 | 25.93 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04939 | 0.04939 | 0.04939 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12219 | 0.12219 | 0.12219 | 0.0 | 0.47 Other | | 0.05415 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 971576 ave 971576 max 971576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971576 Ave neighs/atom = 485.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.361437329387, Press = -8.40710145922311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7575.1081 -7575.1081 -7661.8754 -7661.8754 335.79841 335.79841 24030.637 24030.637 -1936.8435 -1936.8435 15000 -7580.675 -7580.675 -7665.2077 -7665.2077 327.15021 327.15021 23993.527 23993.527 311.48624 311.48624 Loop time of 23.4162 on 1 procs for 1000 steps with 2000 atoms Performance: 3.690 ns/day, 6.504 hours/ns, 42.706 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.209 | 23.209 | 23.209 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089696 | 0.089696 | 0.089696 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10346 | 0.10346 | 0.10346 | 0.0 | 0.44 Other | | 0.01375 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 971948 ave 971948 max 971948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971948 Ave neighs/atom = 485.974 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.36885974987, Press = -10.4455903585926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7580.675 -7580.675 -7665.2077 -7665.2077 327.15021 327.15021 23993.527 23993.527 311.48624 311.48624 16000 -7573.5242 -7573.5242 -7660.3378 -7660.3378 335.97729 335.97729 23976.705 23976.705 2657.1802 2657.1802 Loop time of 23.3719 on 1 procs for 1000 steps with 2000 atoms Performance: 3.697 ns/day, 6.492 hours/ns, 42.786 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.174 | 23.174 | 23.174 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10179 | 0.10179 | 0.10179 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081897 | 0.081897 | 0.081897 | 0.0 | 0.35 Other | | 0.01374 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975250 ave 975250 max 975250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975250 Ave neighs/atom = 487.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.23099470801, Press = -4.97000070705602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7573.5242 -7573.5242 -7660.3378 -7660.3378 335.97729 335.97729 23976.705 23976.705 2657.1802 2657.1802 17000 -7577.0428 -7577.0428 -7662.974 -7662.974 332.56245 332.56245 23985.663 23985.663 1376.5626 1376.5626 Loop time of 22.973 on 1 procs for 1000 steps with 2000 atoms Performance: 3.761 ns/day, 6.381 hours/ns, 43.529 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.766 | 22.766 | 22.766 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049663 | 0.049663 | 0.049663 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14329 | 0.14329 | 0.14329 | 0.0 | 0.62 Other | | 0.01386 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976056 ave 976056 max 976056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976056 Ave neighs/atom = 488.028 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.30102709936, Press = -0.166138626646704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7577.0428 -7577.0428 -7662.974 -7662.974 332.56245 332.56245 23985.663 23985.663 1376.5626 1376.5626 18000 -7572.3808 -7572.3808 -7658.4024 -7658.4024 332.91239 332.91239 24013.861 24013.861 -70.12205 -70.12205 Loop time of 23.8592 on 1 procs for 1000 steps with 2000 atoms Performance: 3.621 ns/day, 6.628 hours/ns, 41.912 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.628 | 23.628 | 23.628 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095894 | 0.095894 | 0.095894 | 0.0 | 0.40 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12131 | 0.12131 | 0.12131 | 0.0 | 0.51 Other | | 0.01375 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975692 ave 975692 max 975692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975692 Ave neighs/atom = 487.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.568117269471, Press = -0.891154013954769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7572.3808 -7572.3808 -7658.4024 -7658.4024 332.91239 332.91239 24013.861 24013.861 -70.12205 -70.12205 19000 -7577.7429 -7577.7429 -7663.8669 -7663.8669 333.30874 333.30874 24020.441 24020.441 -1467.9854 -1467.9854 Loop time of 26.0989 on 1 procs for 1000 steps with 2000 atoms Performance: 3.310 ns/day, 7.250 hours/ns, 38.316 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.883 | 25.883 | 25.883 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11908 | 0.11908 | 0.11908 | 0.0 | 0.46 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.083426 | 0.083426 | 0.083426 | 0.0 | 0.32 Other | | 0.0137 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972922 ave 972922 max 972922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972922 Ave neighs/atom = 486.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.769968601422, Press = -2.50923342732649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7577.7429 -7577.7429 -7663.8669 -7663.8669 333.30874 333.30874 24020.441 24020.441 -1467.9854 -1467.9854 20000 -7578.6779 -7578.6779 -7663.9818 -7663.9818 330.13491 330.13491 24014.382 24014.382 -984.02905 -984.02905 Loop time of 30.4803 on 1 procs for 1000 steps with 2000 atoms Performance: 2.835 ns/day, 8.467 hours/ns, 32.808 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.197 | 30.197 | 30.197 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088533 | 0.088533 | 0.088533 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18088 | 0.18088 | 0.18088 | 0.0 | 0.59 Other | | 0.01349 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972486 ave 972486 max 972486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972486 Ave neighs/atom = 486.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.810913897607, Press = -6.21816804926294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7578.6779 -7578.6779 -7663.9818 -7663.9818 330.13491 330.13491 24014.382 24014.382 -984.02905 -984.02905 21000 -7575.3034 -7575.3034 -7661.4894 -7661.4894 333.54872 333.54872 23977.626 23977.626 2309.757 2309.757 Loop time of 28.9179 on 1 procs for 1000 steps with 2000 atoms Performance: 2.988 ns/day, 8.033 hours/ns, 34.581 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.653 | 28.653 | 28.653 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048815 | 0.048815 | 0.048815 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1815 | 0.1815 | 0.1815 | 0.0 | 0.63 Other | | 0.03418 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973050 ave 973050 max 973050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973050 Ave neighs/atom = 486.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.671724714387, Press = -8.79432825337849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7575.3034 -7575.3034 -7661.4894 -7661.4894 333.54872 333.54872 23977.626 23977.626 2309.757 2309.757 22000 -7578.1576 -7578.1576 -7666.248 -7666.248 340.91901 340.91901 23959.188 23959.188 3221.4878 3221.4878 Loop time of 27.8534 on 1 procs for 1000 steps with 2000 atoms Performance: 3.102 ns/day, 7.737 hours/ns, 35.902 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.711 | 27.711 | 27.711 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04833 | 0.04833 | 0.04833 | 0.0 | 0.17 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.080641 | 0.080641 | 0.080641 | 0.0 | 0.29 Other | | 0.0134 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975854 ave 975854 max 975854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975854 Ave neighs/atom = 487.927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.585685986947, Press = -1.46956751956553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7578.1576 -7578.1576 -7666.248 -7666.248 340.91901 340.91901 23959.188 23959.188 3221.4878 3221.4878 23000 -7574.4153 -7574.4153 -7659.5244 -7659.5244 329.381 329.381 23993.095 23993.095 1400.3644 1400.3644 Loop time of 26.0007 on 1 procs for 1000 steps with 2000 atoms Performance: 3.323 ns/day, 7.222 hours/ns, 38.461 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.858 | 25.858 | 25.858 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048116 | 0.048116 | 0.048116 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.080782 | 0.080782 | 0.080782 | 0.0 | 0.31 Other | | 0.01342 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977400 ave 977400 max 977400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977400 Ave neighs/atom = 488.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.433117005692, Press = 1.7489856962598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7574.4153 -7574.4153 -7659.5244 -7659.5244 329.381 329.381 23993.095 23993.095 1400.3644 1400.3644 24000 -7576.3527 -7576.3527 -7663.7193 -7663.7193 338.11795 338.11795 24024.194 24024.194 -1667.3023 -1667.3023 Loop time of 29.8763 on 1 procs for 1000 steps with 2000 atoms Performance: 2.892 ns/day, 8.299 hours/ns, 33.471 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.654 | 29.654 | 29.654 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088433 | 0.088433 | 0.088433 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10024 | 0.10024 | 0.10024 | 0.0 | 0.34 Other | | 0.03355 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974744 ave 974744 max 974744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974744 Ave neighs/atom = 487.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.424079382854, Press = 1.65334612409167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7576.3527 -7576.3527 -7663.7193 -7663.7193 338.11795 338.11795 24024.194 24024.194 -1667.3023 -1667.3023 25000 -7576.0345 -7576.0345 -7661.0219 -7661.0219 328.91007 328.91007 24040.579 24040.579 -2697.3421 -2697.3421 Loop time of 27.9621 on 1 procs for 1000 steps with 2000 atoms Performance: 3.090 ns/day, 7.767 hours/ns, 35.763 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.736 | 27.736 | 27.736 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069162 | 0.069162 | 0.069162 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12322 | 0.12322 | 0.12322 | 0.0 | 0.44 Other | | 0.03376 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 971638 ave 971638 max 971638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971638 Ave neighs/atom = 485.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.591075194761, Press = -1.74756715223751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7576.0345 -7576.0345 -7661.0219 -7661.0219 328.91007 328.91007 24040.579 24040.579 -2697.3421 -2697.3421 26000 -7571.2801 -7571.2801 -7659.639 -7659.639 341.95815 341.95815 24023.381 24023.381 -906.54763 -906.54763 Loop time of 28.4755 on 1 procs for 1000 steps with 2000 atoms Performance: 3.034 ns/day, 7.910 hours/ns, 35.118 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.211 | 28.211 | 28.211 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049151 | 0.049151 | 0.049151 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16123 | 0.16123 | 0.16123 | 0.0 | 0.57 Other | | 0.05385 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 971118 ave 971118 max 971118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971118 Ave neighs/atom = 485.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.67382337006, Press = -4.11544575265888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7571.2801 -7571.2801 -7659.639 -7659.639 341.95815 341.95815 24023.381 24023.381 -906.54763 -906.54763 27000 -7575.553 -7575.553 -7662.8903 -7662.8903 338.00424 338.00424 23988.504 23988.504 1318.445 1318.445 Loop time of 28.5066 on 1 procs for 1000 steps with 2000 atoms Performance: 3.031 ns/day, 7.918 hours/ns, 35.080 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.234 | 28.234 | 28.234 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12875 | 0.12875 | 0.12875 | 0.0 | 0.45 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.11072 | 0.11072 | 0.11072 | 0.0 | 0.39 Other | | 0.03352 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972662 ave 972662 max 972662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972662 Ave neighs/atom = 486.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.822424394211, Press = -3.47278572181309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7575.553 -7575.553 -7662.8903 -7662.8903 338.00424 338.00424 23988.504 23988.504 1318.445 1318.445 28000 -7575.4033 -7575.4033 -7661.9518 -7661.9518 334.95175 334.95175 23984.59 23984.59 1691.6901 1691.6901 Loop time of 29.6541 on 1 procs for 1000 steps with 2000 atoms Performance: 2.914 ns/day, 8.237 hours/ns, 33.722 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.391 | 29.391 | 29.391 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10898 | 0.10898 | 0.10898 | 0.0 | 0.37 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1406 | 0.1406 | 0.1406 | 0.0 | 0.47 Other | | 0.01355 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974974 ave 974974 max 974974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974974 Ave neighs/atom = 487.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.856914649755, Press = -0.571074848326842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7575.4033 -7575.4033 -7661.9518 -7661.9518 334.95175 334.95175 23984.59 23984.59 1691.6901 1691.6901 29000 -7578.4665 -7578.4665 -7662.7843 -7662.7843 326.31867 326.31867 24003.315 24003.315 79.406633 79.406633 Loop time of 28.838 on 1 procs for 1000 steps with 2000 atoms Performance: 2.996 ns/day, 8.011 hours/ns, 34.676 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.544 | 28.544 | 28.544 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068511 | 0.068511 | 0.068511 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17237 | 0.17237 | 0.17237 | 0.0 | 0.60 Other | | 0.05355 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975344 ave 975344 max 975344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975344 Ave neighs/atom = 487.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.861525191883, Press = 0.0419204286782999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7578.4665 -7578.4665 -7662.7843 -7662.7843 326.31867 326.31867 24003.315 24003.315 79.406633 79.406633 30000 -7575.887 -7575.887 -7659.5812 -7659.5812 323.90517 323.90517 24025.941 24025.941 -1280.6167 -1280.6167 Loop time of 25.0497 on 1 procs for 1000 steps with 2000 atoms Performance: 3.449 ns/day, 6.958 hours/ns, 39.921 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.867 | 24.867 | 24.867 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068552 | 0.068552 | 0.068552 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10053 | 0.10053 | 0.10053 | 0.0 | 0.40 Other | | 0.01355 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974838 ave 974838 max 974838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974838 Ave neighs/atom = 487.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.804348780201, Press = -0.947272782841227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7575.887 -7575.887 -7659.5812 -7659.5812 323.90517 323.90517 24025.941 24025.941 -1280.6167 -1280.6167 31000 -7575.8111 -7575.8111 -7661.9985 -7661.9985 333.55417 333.55417 24034.12 24034.12 -2287.2993 -2287.2993 Loop time of 27.5125 on 1 procs for 1000 steps with 2000 atoms Performance: 3.140 ns/day, 7.642 hours/ns, 36.347 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.309 | 27.309 | 27.309 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048632 | 0.048632 | 0.048632 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14103 | 0.14103 | 0.14103 | 0.0 | 0.51 Other | | 0.01352 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972226 ave 972226 max 972226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972226 Ave neighs/atom = 486.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.790857171767, Press = -3.23472778066293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7575.8111 -7575.8111 -7661.9985 -7661.9985 333.55417 333.55417 24034.12 24034.12 -2287.2993 -2287.2993 32000 -7578.31 -7578.31 -7664.1306 -7664.1306 332.13456 332.13456 24004.061 24004.061 -126.85856 -126.85856 Loop time of 23.2832 on 1 procs for 1000 steps with 2000 atoms Performance: 3.711 ns/day, 6.468 hours/ns, 42.949 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.139 | 23.139 | 23.139 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048961 | 0.048961 | 0.048961 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081269 | 0.081269 | 0.081269 | 0.0 | 0.35 Other | | 0.01359 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 971938 ave 971938 max 971938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971938 Ave neighs/atom = 485.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.896031952838, Press = -6.00933049405123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7578.31 -7578.31 -7664.1306 -7664.1306 332.13456 332.13456 24004.061 24004.061 -126.85856 -126.85856 33000 -7573.7303 -7573.7303 -7660.1315 -7660.1315 334.38147 334.38147 23970.544 23970.544 3254.3407 3254.3407 Loop time of 22.5667 on 1 procs for 1000 steps with 2000 atoms Performance: 3.829 ns/day, 6.269 hours/ns, 44.313 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.423 | 22.423 | 22.423 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048955 | 0.048955 | 0.048955 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.08156 | 0.08156 | 0.08156 | 0.0 | 0.36 Other | | 0.01355 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974376 ave 974376 max 974376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974376 Ave neighs/atom = 487.188 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.883180763448, Press = -2.26047512131523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7573.7303 -7573.7303 -7660.1315 -7660.1315 334.38147 334.38147 23970.544 23970.544 3254.3407 3254.3407 34000 -7581.9722 -7581.9722 -7664.2161 -7664.2161 318.29238 318.29238 23973.175 23973.175 2139.4094 2139.4094 Loop time of 22.3819 on 1 procs for 1000 steps with 2000 atoms Performance: 3.860 ns/day, 6.217 hours/ns, 44.679 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.208 | 22.208 | 22.208 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048722 | 0.048722 | 0.048722 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11155 | 0.11155 | 0.11155 | 0.0 | 0.50 Other | | 0.01353 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976320 ave 976320 max 976320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976320 Ave neighs/atom = 488.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.816167881521, Press = 0.481844146720074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7581.9722 -7581.9722 -7664.2161 -7664.2161 318.29238 318.29238 23973.175 23973.175 2139.4094 2139.4094 35000 -7573.8707 -7573.8707 -7659.209 -7659.209 330.26782 330.26782 24016.322 24016.322 -313.32369 -313.32369 Loop time of 21.7125 on 1 procs for 1000 steps with 2000 atoms Performance: 3.979 ns/day, 6.031 hours/ns, 46.056 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.507 | 21.507 | 21.507 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089469 | 0.089469 | 0.089469 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.10193 | 0.10193 | 0.10193 | 0.0 | 0.47 Other | | 0.01373 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975974 ave 975974 max 975974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975974 Ave neighs/atom = 487.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.783366955063, Press = 0.182309326320044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7573.8707 -7573.8707 -7659.209 -7659.209 330.26782 330.26782 24016.322 24016.322 -313.32369 -313.32369 36000 -7575.5454 -7575.5454 -7662.9284 -7662.9284 338.18133 338.18133 24036.562 24036.562 -2492.6378 -2492.6378 Loop time of 20.7848 on 1 procs for 1000 steps with 2000 atoms Performance: 4.157 ns/day, 5.774 hours/ns, 48.112 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.64 | 20.64 | 20.64 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048985 | 0.048985 | 0.048985 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.081792 | 0.081792 | 0.081792 | 0.0 | 0.39 Other | | 0.01356 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973004 ave 973004 max 973004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973004 Ave neighs/atom = 486.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.772381448066, Press = -0.482685896312932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7575.5454 -7575.5454 -7662.9284 -7662.9284 338.18133 338.18133 24036.562 24036.562 -2492.6378 -2492.6378 37000 -7572.4825 -7572.4825 -7660.2505 -7660.2505 339.67093 339.67093 24044.382 24044.382 -2780.9986 -2780.9986 Loop time of 21.1582 on 1 procs for 1000 steps with 2000 atoms Performance: 4.084 ns/day, 5.877 hours/ns, 47.263 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.992 | 20.992 | 20.992 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04879 | 0.04879 | 0.04879 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10369 | 0.10369 | 0.10369 | 0.0 | 0.49 Other | | 0.0138 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 971742 ave 971742 max 971742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971742 Ave neighs/atom = 485.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.958382447115, Press = -3.91602778468175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7572.4825 -7572.4825 -7660.2505 -7660.2505 339.67093 339.67093 24044.382 24044.382 -2780.9986 -2780.9986 38000 -7574.9699 -7574.9699 -7661.0832 -7661.0832 333.26759 333.26759 23990.585 23990.585 1437.7058 1437.7058 Loop time of 20.6078 on 1 procs for 1000 steps with 2000 atoms Performance: 4.193 ns/day, 5.724 hours/ns, 48.525 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.42 | 20.42 | 20.42 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090398 | 0.090398 | 0.090398 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083731 | 0.083731 | 0.083731 | 0.0 | 0.41 Other | | 0.01403 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 970468 ave 970468 max 970468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 970468 Ave neighs/atom = 485.234 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.94743384498, Press = -3.60722078196528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7574.9699 -7574.9699 -7661.0832 -7661.0832 333.26759 333.26759 23990.585 23990.585 1437.7058 1437.7058 39000 -7575.27 -7575.27 -7662.6406 -7662.6406 338.13334 338.13334 23992.873 23992.873 1066.9462 1066.9462 Loop time of 24.6005 on 1 procs for 1000 steps with 2000 atoms Performance: 3.512 ns/day, 6.833 hours/ns, 40.650 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.402 | 24.402 | 24.402 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089299 | 0.089299 | 0.089299 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.094979 | 0.094979 | 0.094979 | 0.0 | 0.39 Other | | 0.014 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975494 ave 975494 max 975494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975494 Ave neighs/atom = 487.747 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.927040118772, Press = -0.87671421239135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7575.27 -7575.27 -7662.6406 -7662.6406 338.13334 338.13334 23992.873 23992.873 1066.9462 1066.9462 40000 -7576.6088 -7576.6088 -7663.926 -7663.926 337.92676 337.92676 23993.046 23993.046 789.38303 789.38303 Loop time of 29.4259 on 1 procs for 1000 steps with 2000 atoms Performance: 2.936 ns/day, 8.174 hours/ns, 33.984 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.16 | 29.16 | 29.16 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10907 | 0.10907 | 0.10907 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14291 | 0.14291 | 0.14291 | 0.0 | 0.49 Other | | 0.01376 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975246 ave 975246 max 975246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975246 Ave neighs/atom = 487.623 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.838987536224, Press = -0.00393040647509321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7576.6088 -7576.6088 -7663.926 -7663.926 337.92676 337.92676 23993.046 23993.046 789.38303 789.38303 41000 -7578.4207 -7578.4207 -7663.9334 -7663.9334 330.94301 330.94301 24009.271 24009.271 -691.11784 -691.11784 Loop time of 27.9676 on 1 procs for 1000 steps with 2000 atoms Performance: 3.089 ns/day, 7.769 hours/ns, 35.756 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.822 | 27.822 | 27.822 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049035 | 0.049035 | 0.049035 | 0.0 | 0.18 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.082517 | 0.082517 | 0.082517 | 0.0 | 0.30 Other | | 0.01366 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974580 ave 974580 max 974580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974580 Ave neighs/atom = 487.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.815295423447, Press = 0.108404657930697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7578.4207 -7578.4207 -7663.9334 -7663.9334 330.94301 330.94301 24009.271 24009.271 -691.11784 -691.11784 42000 -7575.4611 -7575.4611 -7660.4528 -7660.4528 328.92664 328.92664 24046.11 24046.11 -3001.162 -3001.162 Loop time of 27.61 on 1 procs for 1000 steps with 2000 atoms Performance: 3.129 ns/day, 7.669 hours/ns, 36.219 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.407 | 27.407 | 27.407 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1085 | 0.1085 | 0.1085 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080669 | 0.080669 | 0.080669 | 0.0 | 0.29 Other | | 0.01356 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973592 ave 973592 max 973592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973592 Ave neighs/atom = 486.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.771643577742, Press = -0.921479423906286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7575.4611 -7575.4611 -7660.4528 -7660.4528 328.92664 328.92664 24046.11 24046.11 -3001.162 -3001.162 43000 -7574.6984 -7574.6984 -7658.2193 -7658.2193 323.23461 323.23461 24036.665 24036.665 -1930.1005 -1930.1005 Loop time of 28.4549 on 1 procs for 1000 steps with 2000 atoms Performance: 3.036 ns/day, 7.904 hours/ns, 35.143 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.17 | 28.17 | 28.17 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10904 | 0.10904 | 0.10904 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16165 | 0.16165 | 0.16165 | 0.0 | 0.57 Other | | 0.01417 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 971378 ave 971378 max 971378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971378 Ave neighs/atom = 485.689 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.871737733402, Press = -3.33216827431242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7574.6984 -7574.6984 -7658.2193 -7658.2193 323.23461 323.23461 24036.665 24036.665 -1930.1005 -1930.1005 44000 -7577.5312 -7577.5312 -7663.3392 -7663.3392 332.08567 332.08567 23978.229 23978.229 2011.3454 2011.3454 Loop time of 28.7439 on 1 procs for 1000 steps with 2000 atoms Performance: 3.006 ns/day, 7.984 hours/ns, 34.790 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.539 | 28.539 | 28.539 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068637 | 0.068637 | 0.068637 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10182 | 0.10182 | 0.10182 | 0.0 | 0.35 Other | | 0.03414 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 971348 ave 971348 max 971348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971348 Ave neighs/atom = 485.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.894170245425, Press = -2.48558441189218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7577.5312 -7577.5312 -7663.3392 -7663.3392 332.08567 332.08567 23978.229 23978.229 2011.3454 2011.3454 45000 -7575.1004 -7575.1004 -7663.2671 -7663.2671 341.21422 341.21422 23983.452 23983.452 1664.6811 1664.6811 Loop time of 28.8575 on 1 procs for 1000 steps with 2000 atoms Performance: 2.994 ns/day, 8.016 hours/ns, 34.653 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.604 | 28.604 | 28.604 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048309 | 0.048309 | 0.048309 | 0.0 | 0.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14175 | 0.14175 | 0.14175 | 0.0 | 0.49 Other | | 0.06372 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975960 ave 975960 max 975960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975960 Ave neighs/atom = 487.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.897557809293, Press = -0.490942677198284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7575.1004 -7575.1004 -7663.2671 -7663.2671 341.21422 341.21422 23983.452 23983.452 1664.6811 1664.6811 46000 -7571.6498 -7571.6498 -7659.2245 -7659.2245 338.92298 338.92298 24011.18 24011.18 84.291687 84.291687 Loop time of 26.0928 on 1 procs for 1000 steps with 2000 atoms Performance: 3.311 ns/day, 7.248 hours/ns, 38.325 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.869 | 25.869 | 25.869 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048864 | 0.048864 | 0.048864 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16106 | 0.16106 | 0.16106 | 0.0 | 0.62 Other | | 0.01373 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975504 ave 975504 max 975504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975504 Ave neighs/atom = 487.752 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.933072129648, Press = 0.497494370426921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7571.6498 -7571.6498 -7659.2245 -7659.2245 338.92298 338.92298 24011.18 24011.18 84.291687 84.291687 47000 -7577.1185 -7577.1185 -7661.2452 -7661.2452 325.57895 325.57895 24023.807 24023.807 -1401.7886 -1401.7886 Loop time of 28.0105 on 1 procs for 1000 steps with 2000 atoms Performance: 3.085 ns/day, 7.781 hours/ns, 35.701 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.759 | 27.759 | 27.759 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11574 | 0.11574 | 0.11574 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12186 | 0.12186 | 0.12186 | 0.0 | 0.44 Other | | 0.01349 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973420 ave 973420 max 973420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973420 Ave neighs/atom = 486.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 24006.0273900879 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0