# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.072935052216053*${_u_distance} variable latticeconst_converted equal 4.072935052216053*1 lattice fcc ${latticeconst_converted} lattice fcc 4.07293505221605 Lattice spacing in x,y,z = 4.0729351 4.0729351 4.0729351 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.729351 40.729351 40.729351) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 107.8682*${_u_mass} variable mass_converted equal 107.8682*1 kim_interactions Ag #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_000 pair_coeff * * Ag #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 107.8682 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67565.1047480748 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67565.1047480748/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67565.1047480748/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67565.1047480748/(1*1*${_u_distance}) variable V0_metal equal 67565.1047480748/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67565.1047480748*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67565.1047480748 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11248.467 -11248.467 -11400 -11400 293.15 293.15 67565.105 67565.105 2395.53 2395.53 1000 -11087.993 -11087.993 -11235.747 -11235.747 285.83863 285.83863 68871.444 68871.444 242.23271 242.23271 Loop time of 65.2133 on 1 procs for 1000 steps with 4000 atoms Performance: 1.325 ns/day, 18.115 hours/ns, 15.334 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.919 | 64.919 | 64.919 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038091 | 0.038091 | 0.038091 | 0.0 | 0.06 Output | 5.07e-05 | 5.07e-05 | 5.07e-05 | 0.0 | 0.00 Modify | 0.21689 | 0.21689 | 0.21689 | 0.0 | 0.33 Other | | 0.03888 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11087.993 -11087.993 -11235.747 -11235.747 285.83863 285.83863 68871.444 68871.444 242.23271 242.23271 2000 -11102.478 -11102.478 -11251.912 -11251.912 289.09109 289.09109 68670.578 68670.578 1682.4085 1682.4085 Loop time of 78.0082 on 1 procs for 1000 steps with 4000 atoms Performance: 1.108 ns/day, 21.669 hours/ns, 12.819 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.653 | 77.653 | 77.653 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059158 | 0.059158 | 0.059158 | 0.0 | 0.08 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.276 | 0.276 | 0.276 | 0.0 | 0.35 Other | | 0.01963 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318888.0 ave 318888 max 318888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318888 Ave neighs/atom = 79.722000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11102.478 -11102.478 -11251.912 -11251.912 289.09109 289.09109 68670.578 68670.578 1682.4085 1682.4085 3000 -11095.398 -11095.398 -11251.534 -11251.534 302.05586 302.05586 68801.957 68801.957 -202.06635 -202.06635 Loop time of 85.7677 on 1 procs for 1000 steps with 4000 atoms Performance: 1.007 ns/day, 23.824 hours/ns, 11.659 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.329 | 85.329 | 85.329 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078992 | 0.078992 | 0.078992 | 0.0 | 0.09 Output | 4.92e-05 | 4.92e-05 | 4.92e-05 | 0.0 | 0.00 Modify | 0.31065 | 0.31065 | 0.31065 | 0.0 | 0.36 Other | | 0.04876 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318952.0 ave 318952 max 318952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318952 Ave neighs/atom = 79.738000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11095.398 -11095.398 -11251.534 -11251.534 302.05586 302.05586 68801.957 68801.957 -202.06635 -202.06635 4000 -11096.366 -11096.366 -11248.8 -11248.8 294.89352 294.89352 68797.682 68797.682 12.532034 12.532034 Loop time of 85.0865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.635 hours/ns, 11.753 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.768 | 84.768 | 84.768 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058789 | 0.058789 | 0.058789 | 0.0 | 0.07 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.23904 | 0.23904 | 0.23904 | 0.0 | 0.28 Other | | 0.02036 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318634.0 ave 318634 max 318634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318634 Ave neighs/atom = 79.658500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11096.366 -11096.366 -11248.8 -11248.8 294.89352 294.89352 68797.682 68797.682 12.532034 12.532034 5000 -11100.574 -11100.574 -11249.456 -11249.456 288.02313 288.02313 68787.49 68787.49 -18.804325 -18.804325 Loop time of 91.571 on 1 procs for 1000 steps with 4000 atoms Performance: 0.944 ns/day, 25.436 hours/ns, 10.920 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.138 | 91.138 | 91.138 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088853 | 0.088853 | 0.088853 | 0.0 | 0.10 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.30065 | 0.30065 | 0.30065 | 0.0 | 0.33 Other | | 0.04329 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318766.0 ave 318766 max 318766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318766 Ave neighs/atom = 79.691500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.013694875237, Press = 56.424659409101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11100.574 -11100.574 -11249.456 -11249.456 288.02313 288.02313 68787.49 68787.49 -18.804325 -18.804325 6000 -11098.131 -11098.131 -11246.28 -11246.28 286.6048 286.6048 68845.136 68845.136 -563.31234 -563.31234 Loop time of 86.1314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.003 ns/day, 23.925 hours/ns, 11.610 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.795 | 85.795 | 85.795 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077722 | 0.077722 | 0.077722 | 0.0 | 0.09 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.21213 | 0.21213 | 0.21213 | 0.0 | 0.25 Other | | 0.04664 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318786.0 ave 318786 max 318786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318786 Ave neighs/atom = 79.696500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.949024451052, Press = 15.9960349385351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11098.131 -11098.131 -11246.28 -11246.28 286.6048 286.6048 68845.136 68845.136 -563.31234 -563.31234 7000 -11099.744 -11099.744 -11246.996 -11246.996 284.86987 284.86987 68740.823 68740.823 908.60871 908.60871 Loop time of 83.7064 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.252 hours/ns, 11.947 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.388 | 83.388 | 83.388 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037967 | 0.037967 | 0.037967 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.24142 | 0.24142 | 0.24142 | 0.0 | 0.29 Other | | 0.03857 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318684.0 ave 318684 max 318684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318684 Ave neighs/atom = 79.671000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.878614102926, Press = -11.0315871527752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11099.744 -11099.744 -11246.996 -11246.996 284.86987 284.86987 68740.823 68740.823 908.60871 908.60871 8000 -11102.195 -11102.195 -11252.724 -11252.724 291.20959 291.20959 68805.113 68805.113 -540.82209 -540.82209 Loop time of 92.7521 on 1 procs for 1000 steps with 4000 atoms Performance: 0.932 ns/day, 25.764 hours/ns, 10.781 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.424 | 92.424 | 92.424 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073394 | 0.073394 | 0.073394 | 0.0 | 0.08 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.23574 | 0.23574 | 0.23574 | 0.0 | 0.25 Other | | 0.01865 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319020.0 ave 319020 max 319020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319020 Ave neighs/atom = 79.755000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.092467796222, Press = -6.69817756028529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11102.195 -11102.195 -11252.724 -11252.724 291.20959 291.20959 68805.113 68805.113 -540.82209 -540.82209 9000 -11096.208 -11096.208 -11246.234 -11246.234 290.23473 290.23473 68822.936 68822.936 -143.22576 -143.22576 Loop time of 86.405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 24.001 hours/ns, 11.573 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.106 | 86.106 | 86.106 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058082 | 0.058082 | 0.058082 | 0.0 | 0.07 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.22266 | 0.22266 | 0.22266 | 0.0 | 0.26 Other | | 0.01847 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318672.0 ave 318672 max 318672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318672 Ave neighs/atom = 79.668000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.943638344759, Press = 11.929797529926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11096.208 -11096.208 -11246.234 -11246.234 290.23473 290.23473 68822.936 68822.936 -143.22576 -143.22576 10000 -11098.762 -11098.762 -11250.283 -11250.283 293.12761 293.12761 68661.413 68661.413 1972.8461 1972.8461 Loop time of 82.4223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.895 hours/ns, 12.133 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.074 | 82.074 | 82.074 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059158 | 0.059158 | 0.059158 | 0.0 | 0.07 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.2655 | 0.2655 | 0.2655 | 0.0 | 0.32 Other | | 0.02343 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318868.0 ave 318868 max 318868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318868 Ave neighs/atom = 79.717000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.392463623463, Press = 2.3953703832447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11098.762 -11098.762 -11250.283 -11250.283 293.12761 293.12761 68661.413 68661.413 1972.8461 1972.8461 11000 -11097.457 -11097.457 -11250.039 -11250.039 295.1807 295.1807 68820.763 68820.763 -443.19624 -443.19624 Loop time of 81.7802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.717 hours/ns, 12.228 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.46 | 81.46 | 81.46 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05841 | 0.05841 | 0.05841 | 0.0 | 0.07 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.22311 | 0.22311 | 0.22311 | 0.0 | 0.27 Other | | 0.03868 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319086.0 ave 319086 max 319086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319086 Ave neighs/atom = 79.771500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.523914371423, Press = -1.66371763271007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11097.457 -11097.457 -11250.039 -11250.039 295.1807 295.1807 68820.763 68820.763 -443.19624 -443.19624 12000 -11096.76 -11096.76 -11250.704 -11250.704 297.81535 297.81535 68765.114 68765.114 329.74513 329.74513 Loop time of 87.8578 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.405 hours/ns, 11.382 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.568 | 87.568 | 87.568 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058249 | 0.058249 | 0.058249 | 0.0 | 0.07 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.21272 | 0.21272 | 0.21272 | 0.0 | 0.24 Other | | 0.01879 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318516.0 ave 318516 max 318516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318516 Ave neighs/atom = 79.629000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.6967827851, Press = 1.44486867949822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11096.76 -11096.76 -11250.704 -11250.704 297.81535 297.81535 68765.114 68765.114 329.74513 329.74513 13000 -11094.837 -11094.837 -11246.302 -11246.302 293.01895 293.01895 68810.812 68810.812 54.372977 54.372977 Loop time of 87.5876 on 1 procs for 1000 steps with 4000 atoms Performance: 0.986 ns/day, 24.330 hours/ns, 11.417 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.306 | 87.306 | 87.306 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038866 | 0.038866 | 0.038866 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.22387 | 0.22387 | 0.22387 | 0.0 | 0.26 Other | | 0.01866 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318824.0 ave 318824 max 318824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318824 Ave neighs/atom = 79.706000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.623779309477, Press = 2.66839325213701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11094.837 -11094.837 -11246.302 -11246.302 293.01895 293.01895 68810.812 68810.812 54.372977 54.372977 14000 -11098.421 -11098.421 -11247.369 -11247.369 288.15016 288.15016 68694.596 68694.596 1742.7995 1742.7995 Loop time of 84.3279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.025 ns/day, 23.424 hours/ns, 11.858 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.897 | 83.897 | 83.897 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058458 | 0.058458 | 0.058458 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.35343 | 0.35343 | 0.35343 | 0.0 | 0.42 Other | | 0.01888 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318706.0 ave 318706 max 318706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318706 Ave neighs/atom = 79.676500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.569032077663, Press = 3.10234141202047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11098.421 -11098.421 -11247.369 -11247.369 288.15016 288.15016 68694.596 68694.596 1742.7995 1742.7995 15000 -11094.329 -11094.329 -11251.627 -11251.627 304.3029 304.3029 68774.819 68774.819 182.59695 182.59695 Loop time of 86.1912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.942 hours/ns, 11.602 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.771 | 85.771 | 85.771 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038535 | 0.038535 | 0.038535 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.34245 | 0.34245 | 0.34245 | 0.0 | 0.40 Other | | 0.039 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318838.0 ave 318838 max 318838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318838 Ave neighs/atom = 79.709500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.496035346116, Press = -1.87943437820565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11094.329 -11094.329 -11251.627 -11251.627 304.3029 304.3029 68774.819 68774.819 182.59695 182.59695 16000 -11100.568 -11100.568 -11247.723 -11247.723 284.68253 284.68253 68871.656 68871.656 -1052.8967 -1052.8967 Loop time of 81.1912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.553 hours/ns, 12.317 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.87 | 80.87 | 80.87 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058397 | 0.058397 | 0.058397 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.24387 | 0.24387 | 0.24387 | 0.0 | 0.30 Other | | 0.01857 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318650.0 ave 318650 max 318650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318650 Ave neighs/atom = 79.662500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.47864507287, Press = 0.496931445288142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11100.568 -11100.568 -11247.723 -11247.723 284.68253 284.68253 68871.656 68871.656 -1052.8967 -1052.8967 17000 -11097.603 -11097.603 -11250.566 -11250.566 295.91732 295.91732 68788.627 68788.627 133.7335 133.7335 Loop time of 86.3439 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.984 hours/ns, 11.582 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.967 | 85.967 | 85.967 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058215 | 0.058215 | 0.058215 | 0.0 | 0.07 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.26028 | 0.26028 | 0.26028 | 0.0 | 0.30 Other | | 0.05865 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318744.0 ave 318744 max 318744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318744 Ave neighs/atom = 79.686000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.519671732903, Press = 2.93284330905785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11097.603 -11097.603 -11250.566 -11250.566 295.91732 295.91732 68788.627 68788.627 133.7335 133.7335 18000 -11095.338 -11095.338 -11248.994 -11248.994 297.25874 297.25874 68772.233 68772.233 394.41891 394.41891 Loop time of 77.5934 on 1 procs for 1000 steps with 4000 atoms Performance: 1.113 ns/day, 21.554 hours/ns, 12.888 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.228 | 77.228 | 77.228 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0391 | 0.0391 | 0.0391 | 0.0 | 0.05 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.30757 | 0.30757 | 0.30757 | 0.0 | 0.40 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318766.0 ave 318766 max 318766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318766 Ave neighs/atom = 79.691500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.495109323173, Press = 0.0851818005769136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11095.338 -11095.338 -11248.994 -11248.994 297.25874 297.25874 68772.233 68772.233 394.41891 394.41891 19000 -11098.644 -11098.644 -11253.44 -11253.44 299.46273 299.46273 68755.978 68755.978 348.67015 348.67015 Loop time of 80.135 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.260 hours/ns, 12.479 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.78 | 79.78 | 79.78 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091358 | 0.091358 | 0.091358 | 0.0 | 0.11 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.22522 | 0.22522 | 0.22522 | 0.0 | 0.28 Other | | 0.03881 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318940.0 ave 318940 max 318940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318940 Ave neighs/atom = 79.735000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.528071742779, Press = -1.8915246175811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11098.644 -11098.644 -11253.44 -11253.44 299.46273 299.46273 68755.978 68755.978 348.67015 348.67015 20000 -11094.814 -11094.814 -11249.114 -11249.114 298.503 298.503 68833.242 68833.242 -579.85911 -579.85911 Loop time of 77.4755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.115 ns/day, 21.521 hours/ns, 12.907 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.177 | 77.177 | 77.177 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078095 | 0.078095 | 0.078095 | 0.0 | 0.10 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.20173 | 0.20173 | 0.20173 | 0.0 | 0.26 Other | | 0.01849 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318668.0 ave 318668 max 318668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318668 Ave neighs/atom = 79.667000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.514222259798, Press = -0.763302850674453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11094.814 -11094.814 -11249.114 -11249.114 298.503 298.503 68833.242 68833.242 -579.85911 -579.85911 21000 -11101.267 -11101.267 -11251.052 -11251.052 289.76917 289.76917 68757.849 68757.849 438.90264 438.90264 Loop time of 78.4121 on 1 procs for 1000 steps with 4000 atoms Performance: 1.102 ns/day, 21.781 hours/ns, 12.753 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.113 | 78.113 | 78.113 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05818 | 0.05818 | 0.05818 | 0.0 | 0.07 Output | 5.41e-05 | 5.41e-05 | 5.41e-05 | 0.0 | 0.00 Modify | 0.22238 | 0.22238 | 0.22238 | 0.0 | 0.28 Other | | 0.01846 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318616.0 ave 318616 max 318616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318616 Ave neighs/atom = 79.654000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.469074817123, Press = 0.13710926205683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11101.267 -11101.267 -11251.052 -11251.052 289.76917 289.76917 68757.849 68757.849 438.90264 438.90264 22000 -11094.03 -11094.03 -11248.73 -11248.73 299.27651 299.27651 68724.6 68724.6 1219.3725 1219.3725 Loop time of 79.4629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.073 hours/ns, 12.584 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.185 | 79.185 | 79.185 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058771 | 0.058771 | 0.058771 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.20034 | 0.20034 | 0.20034 | 0.0 | 0.25 Other | | 0.01859 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318762.0 ave 318762 max 318762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318762 Ave neighs/atom = 79.690500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.4481903032, Press = 0.304348144772066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11094.03 -11094.03 -11248.73 -11248.73 299.27651 299.27651 68724.6 68724.6 1219.3725 1219.3725 23000 -11100.883 -11100.883 -11249.377 -11249.377 287.27207 287.27207 68891.922 68891.922 -1497.0337 -1497.0337 Loop time of 81.5589 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.655 hours/ns, 12.261 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.205 | 81.205 | 81.205 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099955 | 0.099955 | 0.099955 | 0.0 | 0.12 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.23514 | 0.23514 | 0.23514 | 0.0 | 0.29 Other | | 0.01898 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318942.0 ave 318942 max 318942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318942 Ave neighs/atom = 79.735500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.519311380012, Press = -0.378393659460893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11100.883 -11100.883 -11249.377 -11249.377 287.27207 287.27207 68891.922 68891.922 -1497.0337 -1497.0337 24000 -11099.565 -11099.565 -11252.236 -11252.236 295.35287 295.35287 68723.521 68723.521 825.71364 825.71364 Loop time of 84.7036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.529 hours/ns, 11.806 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.42 | 84.42 | 84.42 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05903 | 0.05903 | 0.05903 | 0.0 | 0.07 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.20577 | 0.20577 | 0.20577 | 0.0 | 0.24 Other | | 0.01866 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318532.0 ave 318532 max 318532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318532 Ave neighs/atom = 79.633000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.491850354112, Press = 2.60178490098234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11099.565 -11099.565 -11252.236 -11252.236 295.35287 295.35287 68723.521 68723.521 825.71364 825.71364 25000 -11102.361 -11102.361 -11252.192 -11252.192 289.85725 289.85725 68801.578 68801.578 -404.27405 -404.27405 Loop time of 76.2655 on 1 procs for 1000 steps with 4000 atoms Performance: 1.133 ns/day, 21.185 hours/ns, 13.112 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.945 | 75.945 | 75.945 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058278 | 0.058278 | 0.058278 | 0.0 | 0.08 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.24409 | 0.24409 | 0.24409 | 0.0 | 0.32 Other | | 0.01849 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318708.0 ave 318708 max 318708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318708 Ave neighs/atom = 79.677000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.488284114506, Press = -2.03760165600442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11102.361 -11102.361 -11252.192 -11252.192 289.85725 289.85725 68801.578 68801.578 -404.27405 -404.27405 26000 -11094.122 -11094.122 -11248.553 -11248.553 298.75733 298.75733 68900.599 68900.599 -1549.3792 -1549.3792 Loop time of 78.2942 on 1 procs for 1000 steps with 4000 atoms Performance: 1.104 ns/day, 21.748 hours/ns, 12.772 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.898 | 77.898 | 77.898 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040215 | 0.040215 | 0.040215 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.33724 | 0.33724 | 0.33724 | 0.0 | 0.43 Other | | 0.01889 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318710.0 ave 318710 max 318710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318710 Ave neighs/atom = 79.677500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.475697418254, Press = 0.753650389780369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11094.122 -11094.122 -11248.553 -11248.553 298.75733 298.75733 68900.599 68900.599 -1549.3792 -1549.3792 27000 -11094.919 -11094.919 -11249.4 -11249.4 298.85295 298.85295 68761.661 68761.661 573.97443 573.97443 Loop time of 74.1401 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.594 hours/ns, 13.488 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.849 | 73.849 | 73.849 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088126 | 0.088126 | 0.088126 | 0.0 | 0.12 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.18402 | 0.18402 | 0.18402 | 0.0 | 0.25 Other | | 0.01857 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318582.0 ave 318582 max 318582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318582 Ave neighs/atom = 79.645500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.45535023549, Press = 0.239790654710446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11094.919 -11094.919 -11249.4 -11249.4 298.85295 298.85295 68761.661 68761.661 573.97443 573.97443 28000 -11099.879 -11099.879 -11251.635 -11251.635 293.58308 293.58308 68760.848 68760.848 298.27277 298.27277 Loop time of 72.8926 on 1 procs for 1000 steps with 4000 atoms Performance: 1.185 ns/day, 20.248 hours/ns, 13.719 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.608 | 72.608 | 72.608 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038147 | 0.038147 | 0.038147 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.2272 | 0.2272 | 0.2272 | 0.0 | 0.31 Other | | 0.01966 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318688.0 ave 318688 max 318688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318688 Ave neighs/atom = 79.672000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.429807437687, Press = -0.141392316375511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11099.879 -11099.879 -11251.635 -11251.635 293.58308 293.58308 68760.848 68760.848 298.27277 298.27277 29000 -11100.736 -11100.736 -11251.568 -11251.568 291.7951 291.7951 68863.254 68863.254 -1124.3461 -1124.3461 Loop time of 77.51 on 1 procs for 1000 steps with 4000 atoms Performance: 1.115 ns/day, 21.531 hours/ns, 12.902 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.229 | 77.229 | 77.229 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058302 | 0.058302 | 0.058302 | 0.0 | 0.08 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.20392 | 0.20392 | 0.20392 | 0.0 | 0.26 Other | | 0.01867 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318790.0 ave 318790 max 318790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318790 Ave neighs/atom = 79.697500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.481811929143, Press = -0.763852666654361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11100.736 -11100.736 -11251.568 -11251.568 291.7951 291.7951 68863.254 68863.254 -1124.3461 -1124.3461 30000 -11097.083 -11097.083 -11250.626 -11250.626 297.03937 297.03937 68790.403 68790.403 30.681145 30.681145 Loop time of 77.566 on 1 procs for 1000 steps with 4000 atoms Performance: 1.114 ns/day, 21.546 hours/ns, 12.892 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.305 | 77.305 | 77.305 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038472 | 0.038472 | 0.038472 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.20397 | 0.20397 | 0.20397 | 0.0 | 0.26 Other | | 0.01881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318450.0 ave 318450 max 318450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318450 Ave neighs/atom = 79.612500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.463139302329, Press = 1.29612049309468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11097.083 -11097.083 -11250.626 -11250.626 297.03937 297.03937 68790.403 68790.403 30.681145 30.681145 31000 -11098.401 -11098.401 -11251.869 -11251.869 296.89575 296.89575 68705.573 68705.573 1235.7699 1235.7699 Loop time of 73.6205 on 1 procs for 1000 steps with 4000 atoms Performance: 1.174 ns/day, 20.450 hours/ns, 13.583 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.241 | 73.241 | 73.241 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058514 | 0.058514 | 0.058514 | 0.0 | 0.08 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.30257 | 0.30257 | 0.30257 | 0.0 | 0.41 Other | | 0.01855 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318594.0 ave 318594 max 318594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318594 Ave neighs/atom = 79.648500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.538668954526, Press = -0.259648346550466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11098.401 -11098.401 -11251.869 -11251.869 296.89575 296.89575 68705.573 68705.573 1235.7699 1235.7699 32000 -11097.208 -11097.208 -11246.059 -11246.059 287.96255 287.96255 68872.598 68872.598 -850.69487 -850.69487 Loop time of 71.4928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.209 ns/day, 19.859 hours/ns, 13.987 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.254 | 71.254 | 71.254 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038328 | 0.038328 | 0.038328 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18221 | 0.18221 | 0.18221 | 0.0 | 0.25 Other | | 0.01841 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318868.0 ave 318868 max 318868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318868 Ave neighs/atom = 79.717000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.534248392494, Press = 0.590679338993565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11097.208 -11097.208 -11246.059 -11246.059 287.96255 287.96255 68872.598 68872.598 -850.69487 -850.69487 33000 -11100.102 -11100.102 -11250.973 -11250.973 291.8715 291.8715 68677.415 68677.415 1596.6037 1596.6037 Loop time of 66.7795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.294 ns/day, 18.550 hours/ns, 14.975 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.539 | 66.539 | 66.539 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038218 | 0.038218 | 0.038218 | 0.0 | 0.06 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.18301 | 0.18301 | 0.18301 | 0.0 | 0.27 Other | | 0.01957 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318588.0 ave 318588 max 318588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318588 Ave neighs/atom = 79.647000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.569416660245, Press = 1.70833825769051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11100.102 -11100.102 -11250.973 -11250.973 291.8715 291.8715 68677.415 68677.415 1596.6037 1596.6037 34000 -11099.697 -11099.697 -11250.417 -11250.417 291.57799 291.57799 68762.843 68762.843 437.74973 437.74973 Loop time of 68.7347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.093 hours/ns, 14.549 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.393 | 68.393 | 68.393 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058516 | 0.058516 | 0.058516 | 0.0 | 0.09 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.22445 | 0.22445 | 0.22445 | 0.0 | 0.33 Other | | 0.05898 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319096.0 ave 319096 max 319096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319096 Ave neighs/atom = 79.774000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.551890427748, Press = -0.412409387582578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11099.697 -11099.697 -11250.417 -11250.417 291.57799 291.57799 68762.843 68762.843 437.74973 437.74973 35000 -11095.636 -11095.636 -11248.533 -11248.533 295.79045 295.79045 68824.753 68824.753 -308.73139 -308.73139 Loop time of 72.6165 on 1 procs for 1000 steps with 4000 atoms Performance: 1.190 ns/day, 20.171 hours/ns, 13.771 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.353 | 72.353 | 72.353 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038767 | 0.038767 | 0.038767 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18544 | 0.18544 | 0.18544 | 0.0 | 0.26 Other | | 0.0388 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318788.0 ave 318788 max 318788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318788 Ave neighs/atom = 79.697000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.485120069843, Press = 0.285623387229392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11095.636 -11095.636 -11248.533 -11248.533 295.79045 295.79045 68824.753 68824.753 -308.73139 -308.73139 36000 -11099.778 -11099.778 -11248.965 -11248.965 288.61216 288.61216 68794.717 68794.717 -18.664939 -18.664939 Loop time of 70.2186 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.505 hours/ns, 14.241 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.94 | 69.94 | 69.94 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058037 | 0.058037 | 0.058037 | 0.0 | 0.08 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.20183 | 0.20183 | 0.20183 | 0.0 | 0.29 Other | | 0.01839 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318746.0 ave 318746 max 318746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318746 Ave neighs/atom = 79.686500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.462893094252, Press = 0.12926799823484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11099.778 -11099.778 -11248.965 -11248.965 288.61216 288.61216 68794.717 68794.717 -18.664939 -18.664939 37000 -11092.339 -11092.339 -11247.035 -11247.035 299.26937 299.26937 68787.957 68787.957 376.81429 376.81429 Loop time of 68.0559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.270 ns/day, 18.904 hours/ns, 14.694 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.778 | 67.778 | 67.778 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038333 | 0.038333 | 0.038333 | 0.0 | 0.06 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.22065 | 0.22065 | 0.22065 | 0.0 | 0.32 Other | | 0.01879 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318890.0 ave 318890 max 318890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318890 Ave neighs/atom = 79.722500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.518242540709, Press = 0.223238010266193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11092.339 -11092.339 -11247.035 -11247.035 299.26937 299.26937 68787.957 68787.957 376.81429 376.81429 38000 -11099.114 -11099.114 -11252.906 -11252.906 297.51953 297.51953 68798.065 68798.065 -363.07007 -363.07007 Loop time of 69.4515 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.292 hours/ns, 14.399 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.196 | 69.196 | 69.196 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039146 | 0.039146 | 0.039146 | 0.0 | 0.06 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.19765 | 0.19765 | 0.19765 | 0.0 | 0.28 Other | | 0.01887 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318844.0 ave 318844 max 318844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318844 Ave neighs/atom = 79.711000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.541119974937, Press = 0.384199338573131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11099.114 -11099.114 -11252.906 -11252.906 297.51953 297.51953 68798.065 68798.065 -363.07007 -363.07007 39000 -11099.682 -11099.682 -11248.75 -11248.75 288.38216 288.38216 68797.88 68797.88 -28.447101 -28.447101 Loop time of 63.4193 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.616 hours/ns, 15.768 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.138 | 63.138 | 63.138 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038803 | 0.038803 | 0.038803 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.22371 | 0.22371 | 0.22371 | 0.0 | 0.35 Other | | 0.01878 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318638.0 ave 318638 max 318638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318638 Ave neighs/atom = 79.659500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.54750064273, Press = 0.316937601790769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11099.682 -11099.682 -11248.75 -11248.75 288.38216 288.38216 68797.88 68797.88 -28.447101 -28.447101 40000 -11096.041 -11096.041 -11248.79 -11248.79 295.50331 295.50331 68748.561 68748.561 837.57875 837.57875 Loop time of 64.3581 on 1 procs for 1000 steps with 4000 atoms Performance: 1.342 ns/day, 17.877 hours/ns, 15.538 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.087 | 64.087 | 64.087 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038609 | 0.038609 | 0.038609 | 0.0 | 0.06 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.21385 | 0.21385 | 0.21385 | 0.0 | 0.33 Other | | 0.01892 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318740.0 ave 318740 max 318740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318740 Ave neighs/atom = 79.685000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.523893532747, Press = 0.483304737684513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11096.041 -11096.041 -11248.79 -11248.79 295.50331 295.50331 68748.561 68748.561 837.57875 837.57875 41000 -11099.362 -11099.362 -11247.398 -11247.398 286.38576 286.38576 68852.755 68852.755 -652.85037 -652.85037 Loop time of 67.3129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.698 hours/ns, 14.856 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.071 | 67.071 | 67.071 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038283 | 0.038283 | 0.038283 | 0.0 | 0.06 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.18233 | 0.18233 | 0.18233 | 0.0 | 0.27 Other | | 0.02118 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318918.0 ave 318918 max 318918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318918 Ave neighs/atom = 79.729500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.547238946371, Press = -0.853869909330938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11099.362 -11099.362 -11247.398 -11247.398 286.38576 286.38576 68852.755 68852.755 -652.85037 -652.85037 42000 -11095.685 -11095.685 -11248.959 -11248.959 296.51926 296.51926 68864.505 68864.505 -957.35214 -957.35214 Loop time of 64.9862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.052 hours/ns, 15.388 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.665 | 64.665 | 64.665 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058568 | 0.058568 | 0.058568 | 0.0 | 0.09 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.2441 | 0.2441 | 0.2441 | 0.0 | 0.38 Other | | 0.0187 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318568.0 ave 318568 max 318568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318568 Ave neighs/atom = 79.642000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.518276732202, Press = 1.27642560036094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11095.685 -11095.685 -11248.959 -11248.959 296.51926 296.51926 68864.505 68864.505 -957.35214 -957.35214 43000 -11099.781 -11099.781 -11250.003 -11250.003 290.61505 290.61505 68764.968 68764.968 397.56939 397.56939 Loop time of 65.3815 on 1 procs for 1000 steps with 4000 atoms Performance: 1.321 ns/day, 18.162 hours/ns, 15.295 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.075 | 65.075 | 65.075 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063343 | 0.063343 | 0.063343 | 0.0 | 0.10 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.22445 | 0.22445 | 0.22445 | 0.0 | 0.34 Other | | 0.01857 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318598.0 ave 318598 max 318598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318598 Ave neighs/atom = 79.649500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.499043436053, Press = 0.237490169912644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11099.781 -11099.781 -11250.003 -11250.003 290.61505 290.61505 68764.968 68764.968 397.56939 397.56939 44000 -11102.504 -11102.504 -11250.59 -11250.59 286.48278 286.48278 68802.274 68802.274 -226.02558 -226.02558 Loop time of 65.2503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.324 ns/day, 18.125 hours/ns, 15.326 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.969 | 64.969 | 64.969 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038097 | 0.038097 | 0.038097 | 0.0 | 0.06 Output | 7.51e-05 | 7.51e-05 | 7.51e-05 | 0.0 | 0.00 Modify | 0.22437 | 0.22437 | 0.22437 | 0.0 | 0.34 Other | | 0.01869 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318818.0 ave 318818 max 318818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318818 Ave neighs/atom = 79.704500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.482561679342, Press = 0.629634427314198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11102.504 -11102.504 -11250.59 -11250.59 286.48278 286.48278 68802.274 68802.274 -226.02558 -226.02558 45000 -11098.641 -11098.641 -11252.573 -11252.573 297.79265 297.79265 68729.681 68729.681 753.37538 753.37538 Loop time of 65.9727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.326 hours/ns, 15.158 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.671 | 65.671 | 65.671 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057982 | 0.057982 | 0.057982 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.22475 | 0.22475 | 0.22475 | 0.0 | 0.34 Other | | 0.01867 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318728.0 ave 318728 max 318728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318728 Ave neighs/atom = 79.682000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.474574277588, Press = 0.0829935568352953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11098.641 -11098.641 -11252.573 -11252.573 297.79265 297.79265 68729.681 68729.681 753.37538 753.37538 46000 -11100.003 -11100.003 -11251.213 -11251.213 292.52594 292.52594 68804.271 68804.271 -319.56376 -319.56376 Loop time of 62.3996 on 1 procs for 1000 steps with 4000 atoms Performance: 1.385 ns/day, 17.333 hours/ns, 16.026 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.131 | 62.131 | 62.131 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058002 | 0.058002 | 0.058002 | 0.0 | 0.09 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.19226 | 0.19226 | 0.19226 | 0.0 | 0.31 Other | | 0.01847 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318824.0 ave 318824 max 318824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318824 Ave neighs/atom = 79.706000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.479680991494, Press = -0.891377590368743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11100.003 -11100.003 -11251.213 -11251.213 292.52594 292.52594 68804.271 68804.271 -319.56376 -319.56376 47000 -11096.156 -11096.156 -11248.703 -11248.703 295.11325 295.11325 68828.727 68828.727 -358.65324 -358.65324 Loop time of 64.0561 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.793 hours/ns, 15.611 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.836 | 63.836 | 63.836 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03835 | 0.03835 | 0.03835 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16339 | 0.16339 | 0.16339 | 0.0 | 0.26 Other | | 0.01859 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318574.0 ave 318574 max 318574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318574 Ave neighs/atom = 79.643500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.454105591245, Press = 0.459423223750686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11096.156 -11096.156 -11248.703 -11248.703 295.11325 295.11325 68828.727 68828.727 -358.65324 -358.65324 48000 -11101.763 -11101.763 -11249.16 -11249.16 285.15094 285.15094 68794.311 68794.311 -11.386652 -11.386652 Loop time of 63.4231 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.618 hours/ns, 15.767 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.195 | 63.195 | 63.195 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037973 | 0.037973 | 0.037973 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16871 | 0.16871 | 0.16871 | 0.0 | 0.27 Other | | 0.02121 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318532.0 ave 318532 max 318532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318532 Ave neighs/atom = 79.633000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.426020254887, Press = 0.127100675529498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11101.763 -11101.763 -11249.16 -11249.16 285.15094 285.15094 68794.311 68794.311 -11.386652 -11.386652 49000 -11091.485 -11091.485 -11245.702 -11245.702 298.34215 298.34215 68825.139 68825.139 -6.3878581 -6.3878581 Loop time of 65.606 on 1 procs for 1000 steps with 4000 atoms Performance: 1.317 ns/day, 18.224 hours/ns, 15.243 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.325 | 65.325 | 65.325 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038495 | 0.038495 | 0.038495 | 0.0 | 0.06 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.22411 | 0.22411 | 0.22411 | 0.0 | 0.34 Other | | 0.01865 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318636.0 ave 318636 max 318636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318636 Ave neighs/atom = 79.659000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.434691636801, Press = 0.645648361533387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11091.485 -11091.485 -11245.702 -11245.702 298.34215 298.34215 68825.139 68825.139 -6.3878581 -6.3878581 50000 -11100.098 -11100.098 -11248.844 -11248.844 287.75823 287.75823 68699.63 68699.63 1508.0228 1508.0228 Loop time of 66.3699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.302 ns/day, 18.436 hours/ns, 15.067 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.109 | 66.109 | 66.109 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057994 | 0.057994 | 0.057994 | 0.0 | 0.09 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.18388 | 0.18388 | 0.18388 | 0.0 | 0.28 Other | | 0.01849 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318832.0 ave 318832 max 318832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318832 Ave neighs/atom = 79.708000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.439665636804, Press = -0.292138484926323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11100.098 -11100.098 -11248.844 -11248.844 287.75823 287.75823 68699.63 68699.63 1508.0228 1508.0228 51000 -11095.062 -11095.062 -11249.149 -11249.149 298.09171 298.09171 68892.896 68892.896 -1366.9091 -1366.9091 Loop time of 64.5505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.338 ns/day, 17.931 hours/ns, 15.492 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.2 | 64.2 | 64.2 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079164 | 0.079164 | 0.079164 | 0.0 | 0.12 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.25335 | 0.25335 | 0.25335 | 0.0 | 0.39 Other | | 0.01833 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318940.0 ave 318940 max 318940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318940 Ave neighs/atom = 79.735000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.383814240393, Press = -0.632830526169641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11095.062 -11095.062 -11249.149 -11249.149 298.09171 298.09171 68892.896 68892.896 -1366.9091 -1366.9091 52000 -11104.848 -11104.848 -11254.362 -11254.362 289.24644 289.24644 68774.331 68774.331 -145.84655 -145.84655 Loop time of 63.3863 on 1 procs for 1000 steps with 4000 atoms Performance: 1.363 ns/day, 17.607 hours/ns, 15.776 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.126 | 63.126 | 63.126 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038429 | 0.038429 | 0.038429 | 0.0 | 0.06 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.18313 | 0.18313 | 0.18313 | 0.0 | 0.29 Other | | 0.03872 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318500.0 ave 318500 max 318500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318500 Ave neighs/atom = 79.625000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.355357540972, Press = 0.533402917945962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11104.848 -11104.848 -11254.362 -11254.362 289.24644 289.24644 68774.331 68774.331 -145.84655 -145.84655 53000 -11095.561 -11095.561 -11245.781 -11245.781 290.61092 290.61092 68741.563 68741.563 1232.8837 1232.8837 Loop time of 65.5484 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.208 hours/ns, 15.256 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.273 | 65.273 | 65.273 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038402 | 0.038402 | 0.038402 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.21812 | 0.21812 | 0.21812 | 0.0 | 0.33 Other | | 0.01886 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318642.0 ave 318642 max 318642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318642 Ave neighs/atom = 79.660500 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 68796.5584044486 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0