# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.956557989120483*${_u_distance} variable latticeconst_converted equal 4.956557989120483*1 lattice fcc ${latticeconst_converted} lattice fcc 4.95655798912048 Lattice spacing in x,y,z = 4.95656 4.95656 4.95656 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (49.5656 49.5656 49.5656) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0158119 secs variable mass_converted equal 207.2*${_u_mass} variable mass_converted equal 207.2*1 kim_interactions Pb #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Pb__MO_534638645497_004 pair_coeff * * Pb #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 207.2 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 121770.075324551 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 121770.075324551/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 121770.075324551/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 121770.075324551/(1*1*${_u_distance}) variable V0_metal equal 121770.075324551/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 121770.075324551*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 121770.075324551 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.2073 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7511.6918 -7511.6918 -7673.5626 -7673.5626 313.15 313.15 121770.08 121770.08 1419.8543 1419.8543 1000 -7328.338 -7328.338 -7490.5557 -7490.5557 313.82116 313.82116 124065.34 124065.34 -123.05377 -123.05377 Loop time of 18.8883 on 1 procs for 1000 steps with 4000 atoms Performance: 4.574 ns/day, 5.247 hours/ns, 52.943 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.483 | 18.483 | 18.483 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085424 | 0.085424 | 0.085424 | 0.0 | 0.45 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.27866 | 0.27866 | 0.27866 | 0.0 | 1.48 Other | | 0.04069 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7328.338 -7328.338 -7490.5557 -7490.5557 313.82116 313.82116 124065.34 124065.34 -123.05377 -123.05377 2000 -7355.787 -7355.787 -7512.7747 -7512.7747 303.70344 303.70344 123905.58 123905.58 -442.34149 -442.34149 Loop time of 23.1862 on 1 procs for 1000 steps with 4000 atoms Performance: 3.726 ns/day, 6.441 hours/ns, 43.129 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.654 | 22.654 | 22.654 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095903 | 0.095903 | 0.095903 | 0.0 | 0.41 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.34575 | 0.34575 | 0.34575 | 0.0 | 1.49 Other | | 0.09028 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559462 ave 559462 max 559462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559462 Ave neighs/atom = 139.865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7355.787 -7355.787 -7512.7747 -7512.7747 303.70344 303.70344 123905.58 123905.58 -442.34149 -442.34149 3000 -7345.6201 -7345.6201 -7502.4257 -7502.4257 303.35095 303.35095 123710.36 123710.36 581.58767 581.58767 Loop time of 22.0449 on 1 procs for 1000 steps with 4000 atoms Performance: 3.919 ns/day, 6.124 hours/ns, 45.362 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.589 | 21.589 | 21.589 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077261 | 0.077261 | 0.077261 | 0.0 | 0.35 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.35152 | 0.35152 | 0.35152 | 0.0 | 1.59 Other | | 0.02703 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148 ave 8148 max 8148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559446 ave 559446 max 559446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559446 Ave neighs/atom = 139.862 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7345.6201 -7345.6201 -7502.4257 -7502.4257 303.35095 303.35095 123710.36 123710.36 581.58767 581.58767 4000 -7340.3171 -7340.3171 -7507.3244 -7507.3244 323.087 323.087 123828.24 123828.24 107.47645 107.47645 Loop time of 23.7767 on 1 procs for 1000 steps with 4000 atoms Performance: 3.634 ns/day, 6.605 hours/ns, 42.058 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.313 | 23.313 | 23.313 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11866 | 0.11866 | 0.11866 | 0.0 | 0.50 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.31718 | 0.31718 | 0.31718 | 0.0 | 1.33 Other | | 0.02742 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156 ave 8156 max 8156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559732 ave 559732 max 559732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559732 Ave neighs/atom = 139.933 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7340.3171 -7340.3171 -7507.3244 -7507.3244 323.087 323.087 123828.24 123828.24 107.47645 107.47645 5000 -7342.5037 -7342.5037 -7507.2004 -7507.2004 318.61685 318.61685 123942.48 123942.48 -286.42415 -286.42415 Loop time of 19.0129 on 1 procs for 1000 steps with 4000 atoms Performance: 4.544 ns/day, 5.281 hours/ns, 52.596 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.613 | 18.613 | 18.613 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11004 | 0.11004 | 0.11004 | 0.0 | 0.58 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24981 | 0.24981 | 0.24981 | 0.0 | 1.31 Other | | 0.0403 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8146 ave 8146 max 8146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559472 ave 559472 max 559472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559472 Ave neighs/atom = 139.868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 318.267542045475, Press = -21.5993674639437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7342.5037 -7342.5037 -7507.2004 -7507.2004 318.61685 318.61685 123942.48 123942.48 -286.42415 -286.42415 6000 -7349.3346 -7349.3346 -7510.5307 -7510.5307 311.84477 311.84477 123854.49 123854.49 -141.84173 -141.84173 Loop time of 19.7966 on 1 procs for 1000 steps with 4000 atoms Performance: 4.364 ns/day, 5.499 hours/ns, 50.514 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.418 | 19.418 | 19.418 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098042 | 0.098042 | 0.098042 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25291 | 0.25291 | 0.25291 | 0.0 | 1.28 Other | | 0.02733 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8144 ave 8144 max 8144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559530 ave 559530 max 559530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559530 Ave neighs/atom = 139.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.83408371073, Press = 6.02522112350373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7349.3346 -7349.3346 -7510.5307 -7510.5307 311.84477 311.84477 123854.49 123854.49 -141.84173 -141.84173 7000 -7343.5712 -7343.5712 -7509.306 -7509.306 320.62514 320.62514 123690.31 123690.31 495.2701 495.2701 Loop time of 22.2258 on 1 procs for 1000 steps with 4000 atoms Performance: 3.887 ns/day, 6.174 hours/ns, 44.993 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.718 | 21.718 | 21.718 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16275 | 0.16275 | 0.16275 | 0.0 | 0.73 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.31843 | 0.31843 | 0.31843 | 0.0 | 1.43 Other | | 0.02706 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559454 ave 559454 max 559454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559454 Ave neighs/atom = 139.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.7190845824, Press = -7.21963265074942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7343.5712 -7343.5712 -7509.306 -7509.306 320.62514 320.62514 123690.31 123690.31 495.2701 495.2701 8000 -7343.7033 -7343.7033 -7504.2389 -7504.2389 310.56685 310.56685 124037.29 124037.29 -543.46568 -543.46568 Loop time of 19.0948 on 1 procs for 1000 steps with 4000 atoms Performance: 4.525 ns/day, 5.304 hours/ns, 52.370 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.653 | 18.653 | 18.653 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085184 | 0.085184 | 0.085184 | 0.0 | 0.45 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.30277 | 0.30277 | 0.30277 | 0.0 | 1.59 Other | | 0.05352 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8143 ave 8143 max 8143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559664 ave 559664 max 559664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559664 Ave neighs/atom = 139.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.527411759376, Press = -1.68013624875085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7343.7033 -7343.7033 -7504.2389 -7504.2389 310.56685 310.56685 124037.29 124037.29 -543.46568 -543.46568 9000 -7343.3552 -7343.3552 -7505.9683 -7505.9683 314.58603 314.58603 123866.77 123866.77 -14.018002 -14.018002 Loop time of 19.9414 on 1 procs for 1000 steps with 4000 atoms Performance: 4.333 ns/day, 5.539 hours/ns, 50.147 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.491 | 19.491 | 19.491 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089521 | 0.089521 | 0.089521 | 0.0 | 0.45 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.33431 | 0.33431 | 0.33431 | 0.0 | 1.68 Other | | 0.02689 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8145 ave 8145 max 8145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559356 ave 559356 max 559356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559356 Ave neighs/atom = 139.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.234231199537, Press = 0.603836556424233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7343.3552 -7343.3552 -7505.9683 -7505.9683 314.58603 314.58603 123866.77 123866.77 -14.018002 -14.018002 10000 -7345.075 -7345.075 -7507.0017 -7507.0017 313.25819 313.25819 123732.14 123732.14 391.00818 391.00818 Loop time of 21.0126 on 1 procs for 1000 steps with 4000 atoms Performance: 4.112 ns/day, 5.837 hours/ns, 47.591 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.572 | 20.572 | 20.572 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092691 | 0.092691 | 0.092691 | 0.0 | 0.44 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.32017 | 0.32017 | 0.32017 | 0.0 | 1.52 Other | | 0.02742 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8149 ave 8149 max 8149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559588 ave 559588 max 559588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559588 Ave neighs/atom = 139.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.077736420127, Press = -5.48522456254144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7345.075 -7345.075 -7507.0017 -7507.0017 313.25819 313.25819 123732.14 123732.14 391.00818 391.00818 11000 -7345.0055 -7345.0055 -7506.4002 -7506.4002 312.22893 312.22893 124038.71 124038.71 -598.78988 -598.78988 Loop time of 20.8105 on 1 procs for 1000 steps with 4000 atoms Performance: 4.152 ns/day, 5.781 hours/ns, 48.053 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.358 | 20.358 | 20.358 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089509 | 0.089509 | 0.089509 | 0.0 | 0.43 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.31664 | 0.31664 | 0.31664 | 0.0 | 1.52 Other | | 0.04604 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559632 ave 559632 max 559632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559632 Ave neighs/atom = 139.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.33600743108, Press = -1.44885582787904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7345.0055 -7345.0055 -7506.4002 -7506.4002 312.22893 312.22893 124038.71 124038.71 -598.78988 -598.78988 12000 -7341.7613 -7341.7613 -7507.0822 -7507.0822 319.82449 319.82449 123838.36 123838.36 55.044965 55.044965 Loop time of 19.4156 on 1 procs for 1000 steps with 4000 atoms Performance: 4.450 ns/day, 5.393 hours/ns, 51.505 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.96 | 18.96 | 18.96 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072695 | 0.072695 | 0.072695 | 0.0 | 0.37 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.34208 | 0.34208 | 0.34208 | 0.0 | 1.76 Other | | 0.04105 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559362 ave 559362 max 559362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559362 Ave neighs/atom = 139.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.40668530895, Press = 2.35861329940453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7341.7613 -7341.7613 -7507.0822 -7507.0822 319.82449 319.82449 123838.36 123838.36 55.044965 55.044965 13000 -7346.8302 -7346.8302 -7505.974 -7505.974 307.87457 307.87457 123806.32 123806.32 161.52531 161.52531 Loop time of 18.6684 on 1 procs for 1000 steps with 4000 atoms Performance: 4.628 ns/day, 5.186 hours/ns, 53.567 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.233 | 18.233 | 18.233 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083259 | 0.083259 | 0.083259 | 0.0 | 0.45 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.31254 | 0.31254 | 0.31254 | 0.0 | 1.67 Other | | 0.03971 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559568 ave 559568 max 559568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559568 Ave neighs/atom = 139.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.594985046884, Press = -1.296667876138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7346.8302 -7346.8302 -7505.974 -7505.974 307.87457 307.87457 123806.32 123806.32 161.52531 161.52531 14000 -7342.4646 -7342.4646 -7502.8825 -7502.8825 310.33943 310.33943 123983.06 123983.06 -300.53912 -300.53912 Loop time of 19.9969 on 1 procs for 1000 steps with 4000 atoms Performance: 4.321 ns/day, 5.555 hours/ns, 50.008 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.584 | 19.584 | 19.584 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085355 | 0.085355 | 0.085355 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30005 | 0.30005 | 0.30005 | 0.0 | 1.50 Other | | 0.0271 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8150 ave 8150 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559626 ave 559626 max 559626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559626 Ave neighs/atom = 139.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.549683299625, Press = -0.352796400585261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7342.4646 -7342.4646 -7502.8825 -7502.8825 310.33943 310.33943 123983.06 123983.06 -300.53912 -300.53912 15000 -7346.6914 -7346.6914 -7506.5999 -7506.5999 309.35381 309.35381 123786.01 123786.01 199.1314 199.1314 Loop time of 20.0072 on 1 procs for 1000 steps with 4000 atoms Performance: 4.318 ns/day, 5.558 hours/ns, 49.982 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.533 | 19.533 | 19.533 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11808 | 0.11808 | 0.11808 | 0.0 | 0.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31726 | 0.31726 | 0.31726 | 0.0 | 1.59 Other | | 0.03902 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559382 ave 559382 max 559382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559382 Ave neighs/atom = 139.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.492797621534, Press = 1.81802033924279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7346.6914 -7346.6914 -7506.5999 -7506.5999 309.35381 309.35381 123786.01 123786.01 199.1314 199.1314 16000 -7339.9585 -7339.9585 -7503.8409 -7503.8409 317.04162 317.04162 123668.76 123668.76 729.37753 729.37753 Loop time of 19.1142 on 1 procs for 1000 steps with 4000 atoms Performance: 4.520 ns/day, 5.309 hours/ns, 52.317 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.745 | 18.745 | 18.745 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089435 | 0.089435 | 0.089435 | 0.0 | 0.47 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25236 | 0.25236 | 0.25236 | 0.0 | 1.32 Other | | 0.02695 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559544 ave 559544 max 559544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559544 Ave neighs/atom = 139.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.486989043384, Press = -1.20311742726629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7339.9585 -7339.9585 -7503.8409 -7503.8409 317.04162 317.04162 123668.76 123668.76 729.37753 729.37753 17000 -7345.3515 -7345.3515 -7507.8026 -7507.8026 314.27254 314.27254 123910.49 123910.49 -224.25449 -224.25449 Loop time of 22.7098 on 1 procs for 1000 steps with 4000 atoms Performance: 3.805 ns/day, 6.308 hours/ns, 44.034 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.221 | 22.221 | 22.221 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097905 | 0.097905 | 0.097905 | 0.0 | 0.43 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.31431 | 0.31431 | 0.31431 | 0.0 | 1.38 Other | | 0.07631 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559602 ave 559602 max 559602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559602 Ave neighs/atom = 139.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.570567350941, Press = -1.0332785619175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7345.3515 -7345.3515 -7507.8026 -7507.8026 314.27254 314.27254 123910.49 123910.49 -224.25449 -224.25449 18000 -7345.2 -7345.2 -7507.3567 -7507.3567 313.70311 313.70311 123826.43 123826.43 66.862239 66.862239 Loop time of 21.9171 on 1 procs for 1000 steps with 4000 atoms Performance: 3.942 ns/day, 6.088 hours/ns, 45.626 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.431 | 21.431 | 21.431 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072657 | 0.072657 | 0.072657 | 0.0 | 0.33 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.38602 | 0.38602 | 0.38602 | 0.0 | 1.76 Other | | 0.02765 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559388 ave 559388 max 559388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559388 Ave neighs/atom = 139.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.580678884224, Press = -0.0887991858761237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7345.2 -7345.2 -7507.3567 -7507.3567 313.70311 313.70311 123826.43 123826.43 66.862239 66.862239 19000 -7343.3961 -7343.3961 -7509.5184 -7509.5184 321.37485 321.37485 123847.32 123847.32 -37.521633 -37.521633 Loop time of 20.8534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.143 ns/day, 5.793 hours/ns, 47.954 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.477 | 20.477 | 20.477 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075327 | 0.075327 | 0.075327 | 0.0 | 0.36 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27274 | 0.27274 | 0.27274 | 0.0 | 1.31 Other | | 0.02795 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8158 ave 8158 max 8158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559632 ave 559632 max 559632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559632 Ave neighs/atom = 139.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.522126359725, Press = -0.785293410960515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7343.3961 -7343.3961 -7509.5184 -7509.5184 321.37485 321.37485 123847.32 123847.32 -37.521633 -37.521633 20000 -7341.8794 -7341.8794 -7504.6675 -7504.6675 314.92457 314.92457 123969.29 123969.29 -305.33081 -305.33081 Loop time of 18.425 on 1 procs for 1000 steps with 4000 atoms Performance: 4.689 ns/day, 5.118 hours/ns, 54.274 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.016 | 18.016 | 18.016 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085679 | 0.085679 | 0.085679 | 0.0 | 0.47 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.29638 | 0.29638 | 0.29638 | 0.0 | 1.61 Other | | 0.02719 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559420 ave 559420 max 559420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559420 Ave neighs/atom = 139.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.443603974243, Press = 1.22323130184553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7341.8794 -7341.8794 -7504.6675 -7504.6675 314.92457 314.92457 123969.29 123969.29 -305.33081 -305.33081 21000 -7344.1299 -7344.1299 -7506.7176 -7506.7176 314.53696 314.53696 123646.68 123646.68 682.02765 682.02765 Loop time of 21.4709 on 1 procs for 1000 steps with 4000 atoms Performance: 4.024 ns/day, 5.964 hours/ns, 46.575 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.052 | 21.052 | 21.052 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073236 | 0.073236 | 0.073236 | 0.0 | 0.34 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.31726 | 0.31726 | 0.31726 | 0.0 | 1.48 Other | | 0.02805 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559390 ave 559390 max 559390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559390 Ave neighs/atom = 139.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.458528552371, Press = 0.382930204397196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7344.1299 -7344.1299 -7506.7176 -7506.7176 314.53696 314.53696 123646.68 123646.68 682.02765 682.02765 22000 -7348.0754 -7348.0754 -7509.3993 -7509.3993 312.09197 312.09197 123893.92 123893.92 -232.01565 -232.01565 Loop time of 19.1663 on 1 procs for 1000 steps with 4000 atoms Performance: 4.508 ns/day, 5.324 hours/ns, 52.175 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.761 | 18.761 | 18.761 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073998 | 0.073998 | 0.073998 | 0.0 | 0.39 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.29001 | 0.29001 | 0.29001 | 0.0 | 1.51 Other | | 0.04147 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559638 ave 559638 max 559638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559638 Ave neighs/atom = 139.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.508706898027, Press = -1.67828293982783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7348.0754 -7348.0754 -7509.3993 -7509.3993 312.09197 312.09197 123893.92 123893.92 -232.01565 -232.01565 23000 -7342.9398 -7342.9398 -7505.4366 -7505.4366 314.36116 314.36116 123886.33 123886.33 -57.155859 -57.155859 Loop time of 18.8547 on 1 procs for 1000 steps with 4000 atoms Performance: 4.582 ns/day, 5.237 hours/ns, 53.037 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.447 | 18.447 | 18.447 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07394 | 0.07394 | 0.07394 | 0.0 | 0.39 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.29254 | 0.29254 | 0.29254 | 0.0 | 1.55 Other | | 0.04136 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559390 ave 559390 max 559390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559390 Ave neighs/atom = 139.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.526420048754, Press = 0.571515068189713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7342.9398 -7342.9398 -7505.4366 -7505.4366 314.36116 314.36116 123886.33 123886.33 -57.155859 -57.155859 24000 -7349.6988 -7349.6988 -7509.9213 -7509.9213 309.96127 309.96127 123680.48 123680.48 436.12823 436.12823 Loop time of 16.1426 on 1 procs for 1000 steps with 4000 atoms Performance: 5.352 ns/day, 4.484 hours/ns, 61.948 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.791 | 15.791 | 15.791 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072499 | 0.072499 | 0.072499 | 0.0 | 0.45 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.25064 | 0.25064 | 0.25064 | 0.0 | 1.55 Other | | 0.02788 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156 ave 8156 max 8156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559458 ave 559458 max 559458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559458 Ave neighs/atom = 139.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.503903588452, Press = -0.327959354380699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7349.6988 -7349.6988 -7509.9213 -7509.9213 309.96127 309.96127 123680.48 123680.48 436.12823 436.12823 25000 -7340.6462 -7340.6462 -7505.2772 -7505.2772 318.48988 318.48988 123932.07 123932.07 -187.77693 -187.77693 Loop time of 17.8993 on 1 procs for 1000 steps with 4000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.868 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.545 | 17.545 | 17.545 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07358 | 0.07358 | 0.07358 | 0.0 | 0.41 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25293 | 0.25293 | 0.25293 | 0.0 | 1.41 Other | | 0.02811 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8146 ave 8146 max 8146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559684 ave 559684 max 559684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559684 Ave neighs/atom = 139.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.467020445908, Press = -0.479565178113807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7340.6462 -7340.6462 -7505.2772 -7505.2772 318.48988 318.48988 123932.07 123932.07 -187.77693 -187.77693 26000 -7343.7751 -7343.7751 -7508.4897 -7508.4897 318.65138 318.65138 123902.66 123902.66 -190.85756 -190.85756 Loop time of 15.5684 on 1 procs for 1000 steps with 4000 atoms Performance: 5.550 ns/day, 4.325 hours/ns, 64.233 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.233 | 15.233 | 15.233 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072128 | 0.072128 | 0.072128 | 0.0 | 0.46 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23583 | 0.23583 | 0.23583 | 0.0 | 1.51 Other | | 0.02732 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559402 ave 559402 max 559402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559402 Ave neighs/atom = 139.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.545305664219, Press = 0.310098942720526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7343.7751 -7343.7751 -7508.4897 -7508.4897 318.65138 318.65138 123902.66 123902.66 -190.85756 -190.85756 27000 -7347.2354 -7347.2354 -7511.1409 -7511.1409 317.0864 317.0864 123592.95 123592.95 715.38193 715.38193 Loop time of 19.5615 on 1 procs for 1000 steps with 4000 atoms Performance: 4.417 ns/day, 5.434 hours/ns, 51.121 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.099 | 19.099 | 19.099 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090844 | 0.090844 | 0.090844 | 0.0 | 0.46 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.34323 | 0.34323 | 0.34323 | 0.0 | 1.75 Other | | 0.02792 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559424 ave 559424 max 559424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559424 Ave neighs/atom = 139.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.513090052543, Press = -0.357878778597795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7347.2354 -7347.2354 -7511.1409 -7511.1409 317.0864 317.0864 123592.95 123592.95 715.38193 715.38193 28000 -7344.3068 -7344.3068 -7504.5656 -7504.5656 310.0315 310.0315 124103.66 124103.66 -766.46839 -766.46839 Loop time of 17.6192 on 1 procs for 1000 steps with 4000 atoms Performance: 4.904 ns/day, 4.894 hours/ns, 56.756 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.202 | 17.202 | 17.202 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072594 | 0.072594 | 0.072594 | 0.0 | 0.41 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.31715 | 0.31715 | 0.31715 | 0.0 | 1.80 Other | | 0.02753 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559616 ave 559616 max 559616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559616 Ave neighs/atom = 139.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.508546272806, Press = -1.14674185078731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7344.3068 -7344.3068 -7504.5656 -7504.5656 310.0315 310.0315 124103.66 124103.66 -766.46839 -766.46839 29000 -7342.1856 -7342.1856 -7504.1514 -7504.1514 313.33377 313.33377 123872.96 123872.96 15.986906 15.986906 Loop time of 18.3618 on 1 procs for 1000 steps with 4000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.461 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.968 | 17.968 | 17.968 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089831 | 0.089831 | 0.089831 | 0.0 | 0.49 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.26021 | 0.26021 | 0.26021 | 0.0 | 1.42 Other | | 0.04422 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559160 ave 559160 max 559160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559160 Ave neighs/atom = 139.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.51701415478, Press = 0.334665868271019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7342.1856 -7342.1856 -7504.1514 -7504.1514 313.33377 313.33377 123872.96 123872.96 15.986906 15.986906 30000 -7344.5366 -7344.5366 -7505.7011 -7505.7011 311.78375 311.78375 123855.22 123855.22 23.119908 23.119908 Loop time of 17.9255 on 1 procs for 1000 steps with 4000 atoms Performance: 4.820 ns/day, 4.979 hours/ns, 55.786 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.524 | 17.524 | 17.524 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083894 | 0.083894 | 0.083894 | 0.0 | 0.47 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28163 | 0.28163 | 0.28163 | 0.0 | 1.57 Other | | 0.03617 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559496 ave 559496 max 559496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559496 Ave neighs/atom = 139.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.533860500183, Press = -0.461424770581933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7344.5366 -7344.5366 -7505.7011 -7505.7011 311.78375 311.78375 123855.22 123855.22 23.119908 23.119908 31000 -7345.7549 -7345.7549 -7506.4345 -7506.4345 310.84563 310.84563 124037.18 124037.18 -608.94784 -608.94784 Loop time of 19.0574 on 1 procs for 1000 steps with 4000 atoms Performance: 4.534 ns/day, 5.294 hours/ns, 52.473 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.656 | 18.656 | 18.656 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071542 | 0.071542 | 0.071542 | 0.0 | 0.38 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30324 | 0.30324 | 0.30324 | 0.0 | 1.59 Other | | 0.02689 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559456 ave 559456 max 559456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559456 Ave neighs/atom = 139.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.527479200911, Press = -0.486766387374289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7345.7549 -7345.7549 -7506.4345 -7506.4345 310.84563 310.84563 124037.18 124037.18 -608.94784 -608.94784 32000 -7341.9409 -7341.9409 -7507.0338 -7507.0338 319.38344 319.38344 123829.76 123829.76 79.353186 79.353186 Loop time of 19.8965 on 1 procs for 1000 steps with 4000 atoms Performance: 4.342 ns/day, 5.527 hours/ns, 50.260 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.492 | 19.492 | 19.492 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070676 | 0.070676 | 0.070676 | 0.0 | 0.36 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.29442 | 0.29442 | 0.29442 | 0.0 | 1.48 Other | | 0.03954 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559230 ave 559230 max 559230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559230 Ave neighs/atom = 139.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.458289014303, Press = 0.57617633459823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7341.9409 -7341.9409 -7507.0338 -7507.0338 319.38344 319.38344 123829.76 123829.76 79.353186 79.353186 33000 -7346.9053 -7346.9053 -7506.2951 -7506.2951 308.3503 308.3503 123733.19 123733.19 388.35399 388.35399 Loop time of 17.8262 on 1 procs for 1000 steps with 4000 atoms Performance: 4.847 ns/day, 4.952 hours/ns, 56.097 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.456 | 17.456 | 17.456 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073555 | 0.073555 | 0.073555 | 0.0 | 0.41 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26847 | 0.26847 | 0.26847 | 0.0 | 1.51 Other | | 0.02784 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559498 ave 559498 max 559498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559498 Ave neighs/atom = 139.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.45402848662, Press = -0.351171139942744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7346.9053 -7346.9053 -7506.2951 -7506.2951 308.3503 308.3503 123733.19 123733.19 388.35399 388.35399 34000 -7341.8564 -7341.8564 -7503.8969 -7503.8969 313.47844 313.47844 124010.88 124010.88 -420.14835 -420.14835 Loop time of 16.8701 on 1 procs for 1000 steps with 4000 atoms Performance: 5.121 ns/day, 4.686 hours/ns, 59.276 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.519 | 16.519 | 16.519 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072825 | 0.072825 | 0.072825 | 0.0 | 0.43 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.25074 | 0.25074 | 0.25074 | 0.0 | 1.49 Other | | 0.02743 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559620 ave 559620 max 559620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559620 Ave neighs/atom = 139.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.481255015096, Press = -0.432833318129983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7341.8564 -7341.8564 -7503.8969 -7503.8969 313.47844 313.47844 124010.88 124010.88 -420.14835 -420.14835 35000 -7347.095 -7347.095 -7511.2911 -7511.2911 317.64841 317.64841 123855.44 123855.44 -143.22586 -143.22586 Loop time of 20.1621 on 1 procs for 1000 steps with 4000 atoms Performance: 4.285 ns/day, 5.601 hours/ns, 49.598 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.713 | 19.713 | 19.713 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11391 | 0.11391 | 0.11391 | 0.0 | 0.56 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30714 | 0.30714 | 0.30714 | 0.0 | 1.52 Other | | 0.02761 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8135 ave 8135 max 8135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559302 ave 559302 max 559302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559302 Ave neighs/atom = 139.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.468587754048, Press = 0.672990349635171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7347.095 -7347.095 -7511.2911 -7511.2911 317.64841 317.64841 123855.44 123855.44 -143.22586 -143.22586 36000 -7342.9286 -7342.9286 -7505.7112 -7505.7112 314.91396 314.91396 123773.46 123773.46 311.40281 311.40281 Loop time of 18.361 on 1 procs for 1000 steps with 4000 atoms Performance: 4.706 ns/day, 5.100 hours/ns, 54.463 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.983 | 17.983 | 17.983 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074023 | 0.074023 | 0.074023 | 0.0 | 0.40 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27599 | 0.27599 | 0.27599 | 0.0 | 1.50 Other | | 0.02772 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559448 ave 559448 max 559448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559448 Ave neighs/atom = 139.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.454055408282, Press = -0.246175972613089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7342.9286 -7342.9286 -7505.7112 -7505.7112 314.91396 314.91396 123773.46 123773.46 311.40281 311.40281 37000 -7343.9071 -7343.9071 -7505.7034 -7505.7034 313.00591 313.00591 124104.42 124104.42 -788.02872 -788.02872 Loop time of 19.0028 on 1 procs for 1000 steps with 4000 atoms Performance: 4.547 ns/day, 5.279 hours/ns, 52.624 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.596 | 18.596 | 18.596 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084467 | 0.084467 | 0.084467 | 0.0 | 0.44 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.29428 | 0.29428 | 0.29428 | 0.0 | 1.55 Other | | 0.02773 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559500 ave 559500 max 559500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559500 Ave neighs/atom = 139.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.40817423362, Press = -0.286276382876638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7343.9071 -7343.9071 -7505.7034 -7505.7034 313.00591 313.00591 124104.42 124104.42 -788.02872 -788.02872 38000 -7340.931 -7340.931 -7504.6184 -7504.6184 316.66443 316.66443 123787.91 123787.91 310.26601 310.26601 Loop time of 16.637 on 1 procs for 1000 steps with 4000 atoms Performance: 5.193 ns/day, 4.621 hours/ns, 60.107 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.293 | 16.293 | 16.293 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075492 | 0.075492 | 0.075492 | 0.0 | 0.45 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.24084 | 0.24084 | 0.24084 | 0.0 | 1.45 Other | | 0.02717 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8139 ave 8139 max 8139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559244 ave 559244 max 559244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559244 Ave neighs/atom = 139.811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.432386793284, Press = 0.971534562270255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7340.931 -7340.931 -7504.6184 -7504.6184 316.66443 316.66443 123787.91 123787.91 310.26601 310.26601 39000 -7346.3336 -7346.3336 -7508.8303 -7508.8303 314.36086 314.36086 123737.79 123737.79 304.01461 304.01461 Loop time of 19.6767 on 1 procs for 1000 steps with 4000 atoms Performance: 4.391 ns/day, 5.466 hours/ns, 50.821 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.271 | 19.271 | 19.271 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086393 | 0.086393 | 0.086393 | 0.0 | 0.44 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29223 | 0.29223 | 0.29223 | 0.0 | 1.49 Other | | 0.02699 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559612 ave 559612 max 559612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559612 Ave neighs/atom = 139.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.465932540957, Press = -0.300411533910021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7346.3336 -7346.3336 -7508.8303 -7508.8303 314.36086 314.36086 123737.79 123737.79 304.01461 304.01461 40000 -7348.6875 -7348.6875 -7508.6651 -7508.6651 309.48734 309.48734 123956.1 123956.1 -425.0606 -425.0606 Loop time of 15.7992 on 1 procs for 1000 steps with 4000 atoms Performance: 5.469 ns/day, 4.389 hours/ns, 63.294 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.464 | 15.464 | 15.464 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072587 | 0.072587 | 0.072587 | 0.0 | 0.46 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.23464 | 0.23464 | 0.23464 | 0.0 | 1.49 Other | | 0.02751 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559522 ave 559522 max 559522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559522 Ave neighs/atom = 139.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.421085132701, Press = -0.107415728098136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7348.6875 -7348.6875 -7508.6651 -7508.6651 309.48734 309.48734 123956.1 123956.1 -425.0606 -425.0606 41000 -7339.4067 -7339.4067 -7503.6724 -7503.6724 317.78319 317.78319 123860.34 123860.34 97.86211 97.86211 Loop time of 15.8806 on 1 procs for 1000 steps with 4000 atoms Performance: 5.441 ns/day, 4.411 hours/ns, 62.970 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.544 | 15.544 | 15.544 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072196 | 0.072196 | 0.072196 | 0.0 | 0.45 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23757 | 0.23757 | 0.23757 | 0.0 | 1.50 Other | | 0.02711 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559468 ave 559468 max 559468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559468 Ave neighs/atom = 139.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.433219413886, Press = 0.111241044815095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7339.4067 -7339.4067 -7503.6724 -7503.6724 317.78319 317.78319 123860.34 123860.34 97.86211 97.86211 42000 -7345.3239 -7345.3239 -7506.1538 -7506.1538 311.13625 311.13625 123903.19 123903.19 -148.61663 -148.61663 Loop time of 15.9357 on 1 procs for 1000 steps with 4000 atoms Performance: 5.422 ns/day, 4.427 hours/ns, 62.752 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.599 | 15.599 | 15.599 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071755 | 0.071755 | 0.071755 | 0.0 | 0.45 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.2373 | 0.2373 | 0.2373 | 0.0 | 1.49 Other | | 0.02742 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559502 ave 559502 max 559502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559502 Ave neighs/atom = 139.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.455112702183, Press = -0.35658408010405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7345.3239 -7345.3239 -7506.1538 -7506.1538 311.13625 311.13625 123903.19 123903.19 -148.61663 -148.61663 43000 -7345.7351 -7345.7351 -7507.8297 -7507.8297 313.58301 313.58301 123906.94 123906.94 -213.18622 -213.18622 Loop time of 16.6396 on 1 procs for 1000 steps with 4000 atoms Performance: 5.192 ns/day, 4.622 hours/ns, 60.098 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.289 | 16.289 | 16.289 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07279 | 0.07279 | 0.07279 | 0.0 | 0.44 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.24971 | 0.24971 | 0.24971 | 0.0 | 1.50 Other | | 0.0276 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559498 ave 559498 max 559498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559498 Ave neighs/atom = 139.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.488781252372, Press = 0.735711667457731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7345.7351 -7345.7351 -7507.8297 -7507.8297 313.58301 313.58301 123906.94 123906.94 -213.18622 -213.18622 44000 -7343.7326 -7343.7326 -7504.442 -7504.442 310.90324 310.90324 123674.54 123674.54 659.06379 659.06379 Loop time of 15.2927 on 1 procs for 1000 steps with 4000 atoms Performance: 5.650 ns/day, 4.248 hours/ns, 65.391 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.949 | 14.949 | 14.949 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08419 | 0.08419 | 0.08419 | 0.0 | 0.55 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23287 | 0.23287 | 0.23287 | 0.0 | 1.52 Other | | 0.02677 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559392 ave 559392 max 559392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559392 Ave neighs/atom = 139.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.486028477915, Press = 0.109551298187131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7343.7326 -7343.7326 -7504.442 -7504.442 310.90324 310.90324 123674.54 123674.54 659.06379 659.06379 45000 -7348.0397 -7348.0397 -7507.2183 -7507.2183 307.94175 307.94175 123935.76 123935.76 -323.85258 -323.85258 Loop time of 18.4217 on 1 procs for 1000 steps with 4000 atoms Performance: 4.690 ns/day, 5.117 hours/ns, 54.284 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.039 | 18.039 | 18.039 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086436 | 0.086436 | 0.086436 | 0.0 | 0.47 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.26758 | 0.26758 | 0.26758 | 0.0 | 1.45 Other | | 0.02832 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559596 ave 559596 max 559596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559596 Ave neighs/atom = 139.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.51301080336, Press = -0.484889459558096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7348.0397 -7348.0397 -7507.2183 -7507.2183 307.94175 307.94175 123935.76 123935.76 -323.85258 -323.85258 46000 -7343.0325 -7343.0325 -7504.9968 -7504.9968 313.33081 313.33081 123913.33 123913.33 -136.54128 -136.54128 Loop time of 15.5825 on 1 procs for 1000 steps with 4000 atoms Performance: 5.545 ns/day, 4.328 hours/ns, 64.175 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.24 | 15.24 | 15.24 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084124 | 0.084124 | 0.084124 | 0.0 | 0.54 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23151 | 0.23151 | 0.23151 | 0.0 | 1.49 Other | | 0.02712 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559332 ave 559332 max 559332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559332 Ave neighs/atom = 139.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.480022535865, Press = 0.0821862343851292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7343.0325 -7343.0325 -7504.9968 -7504.9968 313.33081 313.33081 123913.33 123913.33 -136.54128 -136.54128 47000 -7346.0721 -7346.0721 -7508.6085 -7508.6085 314.43769 314.43769 123729.75 123729.75 355.97718 355.97718 Loop time of 15.8098 on 1 procs for 1000 steps with 4000 atoms Performance: 5.465 ns/day, 4.392 hours/ns, 63.252 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.476 | 15.476 | 15.476 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071603 | 0.071603 | 0.071603 | 0.0 | 0.45 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.23495 | 0.23495 | 0.23495 | 0.0 | 1.49 Other | | 0.02742 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156 ave 8156 max 8156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559408 ave 559408 max 559408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559408 Ave neighs/atom = 139.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.45337048182, Press = -0.0167803897425063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7346.0721 -7346.0721 -7508.6085 -7508.6085 314.43769 314.43769 123729.75 123729.75 355.97718 355.97718 48000 -7344.6803 -7344.6803 -7504.2938 -7504.2938 308.78308 308.78308 123988.97 123988.97 -380.84893 -380.84893 Loop time of 20.0462 on 1 procs for 1000 steps with 4000 atoms Performance: 4.310 ns/day, 5.568 hours/ns, 49.885 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.567 | 19.567 | 19.567 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085234 | 0.085234 | 0.085234 | 0.0 | 0.43 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.3429 | 0.3429 | 0.3429 | 0.0 | 1.71 Other | | 0.05079 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559556 ave 559556 max 559556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559556 Ave neighs/atom = 139.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.423592383569, Press = -0.390585949763766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7344.6803 -7344.6803 -7504.2938 -7504.2938 308.78308 308.78308 123988.97 123988.97 -380.84893 -380.84893 49000 -7345.7942 -7345.7942 -7507.5813 -7507.5813 312.98801 312.98801 124008.73 124008.73 -543.56494 -543.56494 Loop time of 15.8335 on 1 procs for 1000 steps with 4000 atoms Performance: 5.457 ns/day, 4.398 hours/ns, 63.157 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.492 | 15.492 | 15.492 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072868 | 0.072868 | 0.072868 | 0.0 | 0.46 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24093 | 0.24093 | 0.24093 | 0.0 | 1.52 Other | | 0.02778 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559328 ave 559328 max 559328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559328 Ave neighs/atom = 139.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.393147847427, Press = 0.196150470278677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7345.7942 -7345.7942 -7507.5813 -7507.5813 312.98801 312.98801 124008.73 124008.73 -543.56494 -543.56494 50000 -7347.2205 -7347.2205 -7507.7294 -7507.7294 310.51551 310.51551 123733.26 123733.26 348.42249 348.42249 Loop time of 16.0994 on 1 procs for 1000 steps with 4000 atoms Performance: 5.367 ns/day, 4.472 hours/ns, 62.114 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.739 | 15.739 | 15.739 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08477 | 0.08477 | 0.08477 | 0.0 | 0.53 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24809 | 0.24809 | 0.24809 | 0.0 | 1.54 Other | | 0.02722 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559286 ave 559286 max 559286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559286 Ave neighs/atom = 139.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.364269924119, Press = 0.303376363231117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7347.2205 -7347.2205 -7507.7294 -7507.7294 310.51551 310.51551 123733.26 123733.26 348.42249 348.42249 51000 -7344.6998 -7344.6998 -7506.1163 -7506.1163 312.27124 312.27124 123823.84 123823.84 123.08972 123.08972 Loop time of 15.4885 on 1 procs for 1000 steps with 4000 atoms Performance: 5.578 ns/day, 4.302 hours/ns, 64.564 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.158 | 15.158 | 15.158 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071084 | 0.071084 | 0.071084 | 0.0 | 0.46 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23272 | 0.23272 | 0.23272 | 0.0 | 1.50 Other | | 0.02698 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559672 ave 559672 max 559672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559672 Ave neighs/atom = 139.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.360595712656, Press = -0.136890306732049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7344.6998 -7344.6998 -7506.1163 -7506.1163 312.27124 312.27124 123823.84 123823.84 123.08972 123.08972 52000 -7347.3268 -7347.3268 -7508.6887 -7508.6887 312.16559 312.16559 123863.66 123863.66 -117.87077 -117.87077 Loop time of 15.4437 on 1 procs for 1000 steps with 4000 atoms Performance: 5.595 ns/day, 4.290 hours/ns, 64.751 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.111 | 15.111 | 15.111 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071333 | 0.071333 | 0.071333 | 0.0 | 0.46 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23344 | 0.23344 | 0.23344 | 0.0 | 1.51 Other | | 0.02796 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559566 ave 559566 max 559566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559566 Ave neighs/atom = 139.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.350587523424, Press = -0.0096190841206971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7347.3268 -7347.3268 -7508.6887 -7508.6887 312.16559 312.16559 123863.66 123863.66 -117.87077 -117.87077 53000 -7344.957 -7344.957 -7503.3517 -7503.3517 306.42536 306.42536 123971.87 123971.87 -309.42065 -309.42065 Loop time of 15.2045 on 1 procs for 1000 steps with 4000 atoms Performance: 5.683 ns/day, 4.223 hours/ns, 65.770 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.876 | 14.876 | 14.876 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070598 | 0.070598 | 0.070598 | 0.0 | 0.46 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23114 | 0.23114 | 0.23114 | 0.0 | 1.52 Other | | 0.0267 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559528 ave 559528 max 559528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559528 Ave neighs/atom = 139.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 123853.451240235 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0