# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.565626531839371*${_u_distance} variable latticeconst_converted equal 3.565626531839371*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56562653183937 Lattice spacing in x,y,z = 3.5656265 3.5656265 3.5656265 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.656265 35.656265 35.656265) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_003 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45332.2795258328 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45332.2795258328/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45332.2795258328/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45332.2795258328/(1*1*${_u_distance}) variable V0_metal equal 45332.2795258328/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45332.2795258328*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45332.2795258328 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58661.011 -58661.011 -58964.114 -58964.114 293.15 293.15 45332.28 45332.28 7141.7808 7141.7808 1000 -58329.97 -58329.97 -58642.165 -58642.165 301.94324 301.94324 45581.478 45581.478 -731.6755 -731.6755 Loop time of 81.8057 on 1 procs for 1000 steps with 8000 atoms Performance: 1.056 ns/day, 22.724 hours/ns, 12.224 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.166 | 81.166 | 81.166 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098964 | 0.098964 | 0.098964 | 0.0 | 0.12 Output | 5.28e-05 | 5.28e-05 | 5.28e-05 | 0.0 | 0.00 Modify | 0.50753 | 0.50753 | 0.50753 | 0.0 | 0.62 Other | | 0.03298 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 688000.0 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58329.97 -58329.97 -58642.165 -58642.165 301.94324 301.94324 45581.478 45581.478 -731.6755 -731.6755 2000 -58361.048 -58361.048 -58655.098 -58655.098 284.39427 284.39427 45579.471 45579.471 -1691.8955 -1691.8955 Loop time of 79.19 on 1 procs for 1000 steps with 8000 atoms Performance: 1.091 ns/day, 21.997 hours/ns, 12.628 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.555 | 78.555 | 78.555 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11857 | 0.11857 | 0.11857 | 0.0 | 0.15 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.46305 | 0.46305 | 0.46305 | 0.0 | 0.58 Other | | 0.05312 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695322.0 ave 695322 max 695322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695322 Ave neighs/atom = 86.915250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58361.048 -58361.048 -58655.098 -58655.098 284.39427 284.39427 45579.471 45579.471 -1691.8955 -1691.8955 3000 -58348.257 -58348.257 -58649.292 -58649.292 291.15007 291.15007 45550.626 45550.626 1128.1491 1128.1491 Loop time of 79.5631 on 1 procs for 1000 steps with 8000 atoms Performance: 1.086 ns/day, 22.101 hours/ns, 12.569 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.073 | 79.073 | 79.073 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078212 | 0.078212 | 0.078212 | 0.0 | 0.10 Output | 5.37e-05 | 5.37e-05 | 5.37e-05 | 0.0 | 0.00 Modify | 0.33896 | 0.33896 | 0.33896 | 0.0 | 0.43 Other | | 0.07279 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695064.0 ave 695064 max 695064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695064 Ave neighs/atom = 86.883000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58348.257 -58348.257 -58649.292 -58649.292 291.15007 291.15007 45550.626 45550.626 1128.1491 1128.1491 4000 -58350.773 -58350.773 -58659.003 -58659.003 298.10848 298.10848 45556.879 45556.879 567.85517 567.85517 Loop time of 77.3897 on 1 procs for 1000 steps with 8000 atoms Performance: 1.116 ns/day, 21.497 hours/ns, 12.922 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.758 | 76.758 | 76.758 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098395 | 0.098395 | 0.098395 | 0.0 | 0.13 Output | 5.29e-05 | 5.29e-05 | 5.29e-05 | 0.0 | 0.00 Modify | 0.48046 | 0.48046 | 0.48046 | 0.0 | 0.62 Other | | 0.05242 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696184.0 ave 696184 max 696184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696184 Ave neighs/atom = 87.023000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58350.773 -58350.773 -58659.003 -58659.003 298.10848 298.10848 45556.879 45556.879 567.85517 567.85517 5000 -58355.709 -58355.709 -58652.389 -58652.389 286.93866 286.93866 45584.796 45584.796 -2008.0982 -2008.0982 Loop time of 77.8047 on 1 procs for 1000 steps with 8000 atoms Performance: 1.110 ns/day, 21.612 hours/ns, 12.853 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.244 | 77.244 | 77.244 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071188 | 0.071188 | 0.071188 | 0.0 | 0.09 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.45599 | 0.45599 | 0.45599 | 0.0 | 0.59 Other | | 0.03309 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695358.0 ave 695358 max 695358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695358 Ave neighs/atom = 86.919750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.622229646888, Press = 304.021064196456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58355.709 -58355.709 -58652.389 -58652.389 286.93866 286.93866 45584.796 45584.796 -2008.0982 -2008.0982 6000 -58346.087 -58346.087 -58652.832 -58652.832 296.67241 296.67241 45553.4 45553.4 1106.4552 1106.4552 Loop time of 80.3728 on 1 procs for 1000 steps with 8000 atoms Performance: 1.075 ns/day, 22.326 hours/ns, 12.442 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.754 | 79.754 | 79.754 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098468 | 0.098468 | 0.098468 | 0.0 | 0.12 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.46729 | 0.46729 | 0.46729 | 0.0 | 0.58 Other | | 0.05289 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695306.0 ave 695306 max 695306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695306 Ave neighs/atom = 86.913250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.822860699848, Press = 130.927068636656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58346.087 -58346.087 -58652.832 -58652.832 296.67241 296.67241 45553.4 45553.4 1106.4552 1106.4552 7000 -58357.117 -58357.117 -58665.232 -58665.232 297.99751 297.99751 45523.884 45523.884 3189.6989 3189.6989 Loop time of 79.7598 on 1 procs for 1000 steps with 8000 atoms Performance: 1.083 ns/day, 22.155 hours/ns, 12.538 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.152 | 79.152 | 79.152 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0995 | 0.0995 | 0.0995 | 0.0 | 0.12 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.45531 | 0.45531 | 0.45531 | 0.0 | 0.57 Other | | 0.05318 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695598.0 ave 695598 max 695598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695598 Ave neighs/atom = 86.949750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.005958604578, Press = -2.97621669637547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58357.117 -58357.117 -58665.232 -58665.232 297.99751 297.99751 45523.884 45523.884 3189.6989 3189.6989 8000 -58347.74 -58347.74 -58648.925 -58648.925 291.29544 291.29544 45579.229 45579.229 -1352.4718 -1352.4718 Loop time of 81.3124 on 1 procs for 1000 steps with 8000 atoms Performance: 1.063 ns/day, 22.587 hours/ns, 12.298 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.731 | 80.731 | 80.731 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059477 | 0.059477 | 0.059477 | 0.0 | 0.07 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.48844 | 0.48844 | 0.48844 | 0.0 | 0.60 Other | | 0.03328 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695392.0 ave 695392 max 695392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695392 Ave neighs/atom = 86.924000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.111561558124, Press = 3.89461871284148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58347.74 -58347.74 -58648.925 -58648.925 291.29544 291.29544 45579.229 45579.229 -1352.4718 -1352.4718 9000 -58353.297 -58353.297 -58653.199 -58653.199 290.05408 290.05408 45567.309 45567.309 -465.34533 -465.34533 Loop time of 78.1676 on 1 procs for 1000 steps with 8000 atoms Performance: 1.105 ns/day, 21.713 hours/ns, 12.793 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.614 | 77.614 | 77.614 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08151 | 0.08151 | 0.08151 | 0.0 | 0.10 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.43818 | 0.43818 | 0.43818 | 0.0 | 0.56 Other | | 0.0338 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695462.0 ave 695462 max 695462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695462 Ave neighs/atom = 86.932750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.030362981676, Press = 17.7509220925338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58353.297 -58353.297 -58653.199 -58653.199 290.05408 290.05408 45567.309 45567.309 -465.34533 -465.34533 10000 -58354.511 -58354.511 -58658.29 -58658.29 293.8041 293.8041 45542.626 45542.626 1867.8425 1867.8425 Loop time of 77.0942 on 1 procs for 1000 steps with 8000 atoms Performance: 1.121 ns/day, 21.415 hours/ns, 12.971 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.573 | 76.573 | 76.573 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060077 | 0.060077 | 0.060077 | 0.0 | 0.08 Output | 4.16e-05 | 4.16e-05 | 4.16e-05 | 0.0 | 0.00 Modify | 0.408 | 0.408 | 0.408 | 0.0 | 0.53 Other | | 0.05282 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695186.0 ave 695186 max 695186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695186 Ave neighs/atom = 86.898250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.129018203843, Press = 8.74552189098057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58354.511 -58354.511 -58658.29 -58658.29 293.8041 293.8041 45542.626 45542.626 1867.8425 1867.8425 11000 -58347.921 -58347.921 -58653.163 -58653.163 295.21865 295.21865 45572.197 45572.197 -660.521 -660.521 Loop time of 75.3079 on 1 procs for 1000 steps with 8000 atoms Performance: 1.147 ns/day, 20.919 hours/ns, 13.279 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.727 | 74.727 | 74.727 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098769 | 0.098769 | 0.098769 | 0.0 | 0.13 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.44813 | 0.44813 | 0.44813 | 0.0 | 0.60 Other | | 0.0342 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695334.0 ave 695334 max 695334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695334 Ave neighs/atom = 86.916750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.002367178712, Press = -4.35977234935665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58347.921 -58347.921 -58653.163 -58653.163 295.21865 295.21865 45572.197 45572.197 -660.521 -660.521 12000 -58356.759 -58356.759 -58658.446 -58658.446 291.78059 291.78059 45602.084 45602.084 -3746.9114 -3746.9114 Loop time of 89.7224 on 1 procs for 1000 steps with 8000 atoms Performance: 0.963 ns/day, 24.923 hours/ns, 11.145 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.072 | 89.072 | 89.072 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078647 | 0.078647 | 0.078647 | 0.0 | 0.09 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.53853 | 0.53853 | 0.53853 | 0.0 | 0.60 Other | | 0.03298 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695298.0 ave 695298 max 695298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695298 Ave neighs/atom = 86.912250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.977605057768, Press = 11.6480930854395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58356.759 -58356.759 -58658.446 -58658.446 291.78059 291.78059 45602.084 45602.084 -3746.9114 -3746.9114 13000 -58349.772 -58349.772 -58659.936 -58659.936 299.97964 299.97964 45536.05 45536.05 2423.037 2423.037 Loop time of 94.3629 on 1 procs for 1000 steps with 8000 atoms Performance: 0.916 ns/day, 26.212 hours/ns, 10.597 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.716 | 93.716 | 93.716 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078531 | 0.078531 | 0.078531 | 0.0 | 0.08 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.53591 | 0.53591 | 0.53591 | 0.0 | 0.57 Other | | 0.03257 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694604.0 ave 694604 max 694604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694604 Ave neighs/atom = 86.825500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.871169634589, Press = 12.9048603040219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58349.772 -58349.772 -58659.936 -58659.936 299.97964 299.97964 45536.05 45536.05 2423.037 2423.037 14000 -58359.647 -58359.647 -58659.554 -58659.554 290.05854 290.05854 45554.968 45554.968 566.95115 566.95115 Loop time of 84.7703 on 1 procs for 1000 steps with 8000 atoms Performance: 1.019 ns/day, 23.547 hours/ns, 11.797 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.179 | 84.179 | 84.179 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10917 | 0.10917 | 0.10917 | 0.0 | 0.13 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.44911 | 0.44911 | 0.44911 | 0.0 | 0.53 Other | | 0.03329 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695566.0 ave 695566 max 695566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695566 Ave neighs/atom = 86.945750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.84240784665, Press = 2.19626674515126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58359.647 -58359.647 -58659.554 -58659.554 290.05854 290.05854 45554.968 45554.968 566.95115 566.95115 15000 -58351.083 -58351.083 -58652.38 -58652.38 291.40271 291.40271 45575.938 45575.938 -1004.3674 -1004.3674 Loop time of 92.1585 on 1 procs for 1000 steps with 8000 atoms Performance: 0.938 ns/day, 25.600 hours/ns, 10.851 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.411 | 91.411 | 91.411 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095045 | 0.095045 | 0.095045 | 0.0 | 0.10 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.59926 | 0.59926 | 0.59926 | 0.0 | 0.65 Other | | 0.05321 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695266.0 ave 695266 max 695266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695266 Ave neighs/atom = 86.908250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.76719006315, Press = 3.30628637492236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58351.083 -58351.083 -58652.38 -58652.38 291.40271 291.40271 45575.938 45575.938 -1004.3674 -1004.3674 16000 -58354.185 -58354.185 -58655.31 -58655.31 291.23694 291.23694 45559.793 45559.793 223.69508 223.69508 Loop time of 110.883 on 1 procs for 1000 steps with 8000 atoms Performance: 0.779 ns/day, 30.801 hours/ns, 9.019 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.03 | 110.03 | 110.03 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099322 | 0.099322 | 0.099322 | 0.0 | 0.09 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.65965 | 0.65965 | 0.65965 | 0.0 | 0.59 Other | | 0.09308 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695164.0 ave 695164 max 695164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695164 Ave neighs/atom = 86.895500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.787392741647, Press = 7.99260159083164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58354.185 -58354.185 -58655.31 -58655.31 291.23694 291.23694 45559.793 45559.793 223.69508 223.69508 17000 -58347.641 -58347.641 -58652.105 -58652.105 294.46633 294.46633 45528.137 45528.137 3437.6128 3437.6128 Loop time of 111.506 on 1 procs for 1000 steps with 8000 atoms Performance: 0.775 ns/day, 30.974 hours/ns, 8.968 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.63 | 110.63 | 110.63 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16043 | 0.16043 | 0.16043 | 0.0 | 0.14 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.62877 | 0.62877 | 0.62877 | 0.0 | 0.56 Other | | 0.08939 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695250.0 ave 695250 max 695250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695250 Ave neighs/atom = 86.906250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.863335951327, Press = 0.785190049844653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58347.641 -58347.641 -58652.105 -58652.105 294.46633 294.46633 45528.137 45528.137 3437.6128 3437.6128 18000 -58352.597 -58352.597 -58652.107 -58652.107 289.6749 289.6749 45595.065 45595.065 -2907.0534 -2907.0534 Loop time of 114.139 on 1 procs for 1000 steps with 8000 atoms Performance: 0.757 ns/day, 31.705 hours/ns, 8.761 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.03 | 113.03 | 113.03 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21646 | 0.21646 | 0.21646 | 0.0 | 0.19 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.78813 | 0.78813 | 0.78813 | 0.0 | 0.69 Other | | 0.1037 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695862.0 ave 695862 max 695862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695862 Ave neighs/atom = 86.982750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.883001459882, Press = -2.87399330373059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58352.597 -58352.597 -58652.107 -58652.107 289.6749 289.6749 45595.065 45595.065 -2907.0534 -2907.0534 19000 -58347.246 -58347.246 -58652.879 -58652.879 295.59691 295.59691 45582.284 45582.284 -1741.9555 -1741.9555 Loop time of 118.275 on 1 procs for 1000 steps with 8000 atoms Performance: 0.731 ns/day, 32.854 hours/ns, 8.455 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.44 | 117.44 | 117.44 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10493 | 0.10493 | 0.10493 | 0.0 | 0.09 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.57319 | 0.57319 | 0.57319 | 0.0 | 0.48 Other | | 0.1604 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695026.0 ave 695026 max 695026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695026 Ave neighs/atom = 86.878250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.895563863327, Press = 6.95924560546273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58347.246 -58347.246 -58652.879 -58652.879 295.59691 295.59691 45582.284 45582.284 -1741.9555 -1741.9555 20000 -58351.393 -58351.393 -58656.01 -58656.01 294.61415 294.61415 45537.175 45537.175 2468.1087 2468.1087 Loop time of 130.754 on 1 procs for 1000 steps with 8000 atoms Performance: 0.661 ns/day, 36.321 hours/ns, 7.648 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.7 | 129.7 | 129.7 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16593 | 0.16593 | 0.16593 | 0.0 | 0.13 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.76943 | 0.76943 | 0.76943 | 0.0 | 0.59 Other | | 0.1165 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695224.0 ave 695224 max 695224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695224 Ave neighs/atom = 86.903000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.847508876368, Press = 4.06020682603104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58351.393 -58351.393 -58656.01 -58656.01 294.61415 294.61415 45537.175 45537.175 2468.1087 2468.1087 21000 -58355.073 -58355.073 -58656.103 -58656.103 291.14473 291.14473 45564.266 45564.266 -168.46516 -168.46516 Loop time of 127.612 on 1 procs for 1000 steps with 8000 atoms Performance: 0.677 ns/day, 35.448 hours/ns, 7.836 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.66 | 126.66 | 126.66 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11886 | 0.11886 | 0.11886 | 0.0 | 0.09 Output | 0.03007 | 0.03007 | 0.03007 | 0.0 | 0.02 Modify | 0.74546 | 0.74546 | 0.74546 | 0.0 | 0.58 Other | | 0.05302 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695636.0 ave 695636 max 695636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695636 Ave neighs/atom = 86.954500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.823029102949, Press = -1.11042754645097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58355.073 -58355.073 -58656.103 -58656.103 291.14473 291.14473 45564.266 45564.266 -168.46516 -168.46516 22000 -58353.666 -58353.666 -58657.818 -58657.818 294.16502 294.16502 45590.857 45590.857 -2602.9051 -2602.9051 Loop time of 122.541 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.039 hours/ns, 8.161 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.87 | 121.87 | 121.87 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078888 | 0.078888 | 0.078888 | 0.0 | 0.06 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.51241 | 0.51241 | 0.51241 | 0.0 | 0.42 Other | | 0.08308 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695218.0 ave 695218 max 695218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695218 Ave neighs/atom = 86.902250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.739591686818, Press = 3.57510272599705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58353.666 -58353.666 -58657.818 -58657.818 294.16502 294.16502 45590.857 45590.857 -2602.9051 -2602.9051 23000 -58353.302 -58353.302 -58657.69 -58657.69 294.393 294.393 45533.935 45533.935 2655.5279 2655.5279 Loop time of 122.274 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.965 hours/ns, 8.178 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.2 | 121.2 | 121.2 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16008 | 0.16008 | 0.16008 | 0.0 | 0.13 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.84089 | 0.84089 | 0.84089 | 0.0 | 0.69 Other | | 0.07333 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694726.0 ave 694726 max 694726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694726 Ave neighs/atom = 86.840750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.749673358014, Press = 7.30710180180847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58353.302 -58353.302 -58657.69 -58657.69 294.393 294.393 45533.935 45533.935 2655.5279 2655.5279 24000 -58347.479 -58347.479 -58654.242 -58654.242 296.69023 296.69023 45532.444 45532.444 2892.7466 2892.7466 Loop time of 117.347 on 1 procs for 1000 steps with 8000 atoms Performance: 0.736 ns/day, 32.597 hours/ns, 8.522 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.36 | 116.36 | 116.36 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2004 | 0.2004 | 0.2004 | 0.0 | 0.17 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.71599 | 0.71599 | 0.71599 | 0.0 | 0.61 Other | | 0.07394 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695454.0 ave 695454 max 695454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695454 Ave neighs/atom = 86.931750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.715602404922, Press = -2.22253225649106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58347.479 -58347.479 -58654.242 -58654.242 296.69023 296.69023 45532.444 45532.444 2892.7466 2892.7466 25000 -58350.234 -58350.234 -58655.04 -58655.04 294.79735 294.79735 45582.316 45582.316 -1645.7345 -1645.7345 Loop time of 114.129 on 1 procs for 1000 steps with 8000 atoms Performance: 0.757 ns/day, 31.703 hours/ns, 8.762 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.1 | 113.1 | 113.1 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15969 | 0.15969 | 0.15969 | 0.0 | 0.14 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.83909 | 0.83909 | 0.83909 | 0.0 | 0.74 Other | | 0.03296 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695726.0 ave 695726 max 695726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695726 Ave neighs/atom = 86.965750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.742973870045, Press = 1.06109194362704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58350.234 -58350.234 -58655.04 -58655.04 294.79735 294.79735 45582.316 45582.316 -1645.7345 -1645.7345 26000 -58353.053 -58353.053 -58658.344 -58658.344 295.26661 295.26661 45566.801 45566.801 -606.28364 -606.28364 Loop time of 105.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.818 ns/day, 29.339 hours/ns, 9.468 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.87 | 104.87 | 104.87 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05855 | 0.05855 | 0.05855 | 0.0 | 0.06 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.59315 | 0.59315 | 0.59315 | 0.0 | 0.56 Other | | 0.1028 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694820.0 ave 694820 max 694820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694820 Ave neighs/atom = 86.852500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.830670577834, Press = 3.66617664128109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58353.053 -58353.053 -58658.344 -58658.344 295.26661 295.26661 45566.801 45566.801 -606.28364 -606.28364 27000 -58344.466 -58344.466 -58649.387 -58649.387 294.90805 294.90805 45545.576 45545.576 1803.2865 1803.2865 Loop time of 100.332 on 1 procs for 1000 steps with 8000 atoms Performance: 0.861 ns/day, 27.870 hours/ns, 9.967 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.61 | 99.61 | 99.61 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12898 | 0.12898 | 0.12898 | 0.0 | 0.13 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.54053 | 0.54053 | 0.54053 | 0.0 | 0.54 Other | | 0.05281 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695204.0 ave 695204 max 695204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695204 Ave neighs/atom = 86.900500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.88711308513, Press = 2.05945791797459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58344.466 -58344.466 -58649.387 -58649.387 294.90805 294.90805 45545.576 45545.576 1803.2865 1803.2865 28000 -58349.334 -58349.334 -58658.143 -58658.143 298.66856 298.66856 45580.369 45580.369 -1614.2916 -1614.2916 Loop time of 96.3425 on 1 procs for 1000 steps with 8000 atoms Performance: 0.897 ns/day, 26.762 hours/ns, 10.380 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.606 | 95.606 | 95.606 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096574 | 0.096574 | 0.096574 | 0.0 | 0.10 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.56685 | 0.56685 | 0.56685 | 0.0 | 0.59 Other | | 0.07301 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695820.0 ave 695820 max 695820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695820 Ave neighs/atom = 86.977500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.90218419869, Press = -1.9424451856013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58349.334 -58349.334 -58658.143 -58658.143 298.66856 298.66856 45580.369 45580.369 -1614.2916 -1614.2916 29000 -58359.233 -58359.233 -58659.539 -58659.539 290.4446 290.4446 45606.604 45606.604 -4232.2342 -4232.2342 Loop time of 81.3069 on 1 procs for 1000 steps with 8000 atoms Performance: 1.063 ns/day, 22.585 hours/ns, 12.299 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.691 | 80.691 | 80.691 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10936 | 0.10936 | 0.10936 | 0.0 | 0.13 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.4734 | 0.4734 | 0.4734 | 0.0 | 0.58 Other | | 0.03311 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694990.0 ave 694990 max 694990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694990 Ave neighs/atom = 86.873750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.876476098394, Press = 5.30006241226228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58359.233 -58359.233 -58659.539 -58659.539 290.4446 290.4446 45606.604 45606.604 -4232.2342 -4232.2342 30000 -58351.434 -58351.434 -58653.782 -58653.782 292.42033 292.42033 45540.496 45540.496 2195.1912 2195.1912 Loop time of 74.6249 on 1 procs for 1000 steps with 8000 atoms Performance: 1.158 ns/day, 20.729 hours/ns, 13.400 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.953 | 73.953 | 73.953 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13415 | 0.13415 | 0.13415 | 0.0 | 0.18 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.50353 | 0.50353 | 0.50353 | 0.0 | 0.67 Other | | 0.03391 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694764.0 ave 694764 max 694764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694764 Ave neighs/atom = 86.845500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.859490322475, Press = 3.39497126736999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58351.434 -58351.434 -58653.782 -58653.782 292.42033 292.42033 45540.496 45540.496 2195.1912 2195.1912 31000 -58347.51 -58347.51 -58652.29 -58652.29 294.77196 294.77196 45561.032 45561.032 332.78239 332.78239 Loop time of 62.9072 on 1 procs for 1000 steps with 8000 atoms Performance: 1.373 ns/day, 17.474 hours/ns, 15.896 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.438 | 62.438 | 62.438 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058271 | 0.058271 | 0.058271 | 0.0 | 0.09 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.37821 | 0.37821 | 0.37821 | 0.0 | 0.60 Other | | 0.03287 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695728.0 ave 695728 max 695728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695728 Ave neighs/atom = 86.966000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.826113376479, Press = -0.0867610925575776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58347.51 -58347.51 -58652.29 -58652.29 294.77196 294.77196 45561.032 45561.032 332.78239 332.78239 32000 -58353.445 -58353.445 -58655.724 -58655.724 292.35351 292.35351 45588.672 45588.672 -2475.6611 -2475.6611 Loop time of 58.7839 on 1 procs for 1000 steps with 8000 atoms Performance: 1.470 ns/day, 16.329 hours/ns, 17.011 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.338 | 58.338 | 58.338 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057548 | 0.057548 | 0.057548 | 0.0 | 0.10 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.344 | 0.344 | 0.344 | 0.0 | 0.59 Other | | 0.04474 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695340.0 ave 695340 max 695340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695340 Ave neighs/atom = 86.917500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.852864666144, Press = 1.72967596461334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58353.445 -58353.445 -58655.724 -58655.724 292.35351 292.35351 45588.672 45588.672 -2475.6611 -2475.6611 33000 -58352.086 -58352.086 -58652.693 -58652.693 290.73658 290.73658 45550.097 45550.097 1262.9059 1262.9059 Loop time of 54.3046 on 1 procs for 1000 steps with 8000 atoms Performance: 1.591 ns/day, 15.085 hours/ns, 18.415 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.907 | 53.907 | 53.907 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059694 | 0.059694 | 0.059694 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.30541 | 0.30541 | 0.30541 | 0.0 | 0.56 Other | | 0.03259 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694900.0 ave 694900 max 694900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694900 Ave neighs/atom = 86.862500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.911427122389, Press = 4.33795713786264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58352.086 -58352.086 -58652.693 -58652.693 290.73658 290.73658 45550.097 45550.097 1262.9059 1262.9059 34000 -58347.87 -58347.87 -58650.745 -58650.745 292.92986 292.92986 45532.519 45532.519 2950.8483 2950.8483 Loop time of 50.6572 on 1 procs for 1000 steps with 8000 atoms Performance: 1.706 ns/day, 14.071 hours/ns, 19.741 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.271 | 50.271 | 50.271 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055887 | 0.055887 | 0.055887 | 0.0 | 0.11 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.29848 | 0.29848 | 0.29848 | 0.0 | 0.59 Other | | 0.03164 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695614.0 ave 695614 max 695614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695614 Ave neighs/atom = 86.951750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.943144989495, Press = -0.149658834418706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58347.87 -58347.87 -58650.745 -58650.745 292.92986 292.92986 45532.519 45532.519 2950.8483 2950.8483 35000 -58354.647 -58354.647 -58656.864 -58656.864 292.29286 292.29286 45588.989 45588.989 -2530.3833 -2530.3833 Loop time of 48.9875 on 1 procs for 1000 steps with 8000 atoms Performance: 1.764 ns/day, 13.608 hours/ns, 20.413 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.607 | 48.607 | 48.607 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055432 | 0.055432 | 0.055432 | 0.0 | 0.11 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.29386 | 0.29386 | 0.29386 | 0.0 | 0.60 Other | | 0.03106 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696062.0 ave 696062 max 696062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696062 Ave neighs/atom = 87.007750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.965460151828, Press = 0.264410236552783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58354.647 -58354.647 -58656.864 -58656.864 292.29286 292.29286 45588.989 45588.989 -2530.3833 -2530.3833 36000 -58349.502 -58349.502 -58655.887 -58655.887 296.32365 296.32365 45568.402 45568.402 -455.18555 -455.18555 Loop time of 50.3566 on 1 procs for 1000 steps with 8000 atoms Performance: 1.716 ns/day, 13.988 hours/ns, 19.858 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.971 | 49.971 | 49.971 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055971 | 0.055971 | 0.055971 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.29825 | 0.29825 | 0.29825 | 0.0 | 0.59 Other | | 0.03173 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694974.0 ave 694974 max 694974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694974 Ave neighs/atom = 86.871750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.951125174756, Press = 2.65877203994829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58349.502 -58349.502 -58655.887 -58655.887 296.32365 296.32365 45568.402 45568.402 -455.18555 -455.18555 37000 -58360.929 -58360.929 -58657.569 -58657.569 286.89995 286.89995 45545.741 45545.741 1422.3696 1422.3696 Loop time of 49.6542 on 1 procs for 1000 steps with 8000 atoms Performance: 1.740 ns/day, 13.793 hours/ns, 20.139 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.268 | 49.268 | 49.268 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055849 | 0.055849 | 0.055849 | 0.0 | 0.11 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.29914 | 0.29914 | 0.29914 | 0.0 | 0.60 Other | | 0.03125 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694974.0 ave 694974 max 694974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694974 Ave neighs/atom = 86.871750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.921146738747, Press = 1.73703378363089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58360.929 -58360.929 -58657.569 -58657.569 286.89995 286.89995 45545.741 45545.741 1422.3696 1422.3696 38000 -58350.589 -58350.589 -58653.46 -58653.46 292.926 292.926 45566.585 45566.585 -286.26418 -286.26418 Loop time of 49.8241 on 1 procs for 1000 steps with 8000 atoms Performance: 1.734 ns/day, 13.840 hours/ns, 20.071 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.442 | 49.442 | 49.442 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055469 | 0.055469 | 0.055469 | 0.0 | 0.11 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.29535 | 0.29535 | 0.29535 | 0.0 | 0.59 Other | | 0.03131 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695320.0 ave 695320 max 695320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695320 Ave neighs/atom = 86.915000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.90856992737, Press = 0.420329549404235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58350.589 -58350.589 -58653.46 -58653.46 292.926 292.926 45566.585 45566.585 -286.26418 -286.26418 39000 -58358.715 -58358.715 -58657.16 -58657.16 288.64441 288.64441 45596.785 45596.785 -3235.2596 -3235.2596 Loop time of 50.0765 on 1 procs for 1000 steps with 8000 atoms Performance: 1.725 ns/day, 13.910 hours/ns, 19.969 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.692 | 49.692 | 49.692 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055892 | 0.055892 | 0.055892 | 0.0 | 0.11 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.29688 | 0.29688 | 0.29688 | 0.0 | 0.59 Other | | 0.0314 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695202.0 ave 695202 max 695202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695202 Ave neighs/atom = 86.900250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.878563658192, Press = 2.64228937093916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58358.715 -58358.715 -58657.16 -58657.16 288.64441 288.64441 45596.785 45596.785 -3235.2596 -3235.2596 40000 -58350.791 -58350.791 -58655.193 -58655.193 294.40686 294.40686 45525.741 45525.741 3465.7234 3465.7234 Loop time of 49.9233 on 1 procs for 1000 steps with 8000 atoms Performance: 1.731 ns/day, 13.868 hours/ns, 20.031 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.54 | 49.54 | 49.54 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055705 | 0.055705 | 0.055705 | 0.0 | 0.11 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.29616 | 0.29616 | 0.29616 | 0.0 | 0.59 Other | | 0.03142 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694578.0 ave 694578 max 694578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694578 Ave neighs/atom = 86.822250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.876260348639, Press = 3.44145839896375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58350.791 -58350.791 -58655.193 -58655.193 294.40686 294.40686 45525.741 45525.741 3465.7234 3465.7234 41000 -58354.415 -58354.415 -58655.606 -58655.606 291.30012 291.30012 45551.725 45551.725 1039.7706 1039.7706 Loop time of 47.82 on 1 procs for 1000 steps with 8000 atoms Performance: 1.807 ns/day, 13.283 hours/ns, 20.912 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.445 | 47.445 | 47.445 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053972 | 0.053972 | 0.053972 | 0.0 | 0.11 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.29059 | 0.29059 | 0.29059 | 0.0 | 0.61 Other | | 0.0305 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695934.0 ave 695934 max 695934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695934 Ave neighs/atom = 86.991750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.864285355327, Press = -0.039786327127351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58354.415 -58354.415 -58655.606 -58655.606 291.30012 291.30012 45551.725 45551.725 1039.7706 1039.7706 42000 -58358.473 -58358.473 -58658.452 -58658.452 290.1292 290.1292 45577.434 45577.434 -1706.6397 -1706.6397 Loop time of 46.8201 on 1 procs for 1000 steps with 8000 atoms Performance: 1.845 ns/day, 13.006 hours/ns, 21.358 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.448 | 46.448 | 46.448 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053553 | 0.053553 | 0.053553 | 0.0 | 0.11 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.28839 | 0.28839 | 0.28839 | 0.0 | 0.62 Other | | 0.03001 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695388.0 ave 695388 max 695388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695388 Ave neighs/atom = 86.923500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.876011944066, Press = 1.10497777089821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58358.473 -58358.473 -58658.452 -58658.452 290.1292 290.1292 45577.434 45577.434 -1706.6397 -1706.6397 43000 -58349.48 -58349.48 -58653.051 -58653.051 293.60295 293.60295 45560.111 45560.111 449.22313 449.22313 Loop time of 46.589 on 1 procs for 1000 steps with 8000 atoms Performance: 1.855 ns/day, 12.941 hours/ns, 21.464 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.219 | 46.219 | 46.219 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053348 | 0.053348 | 0.053348 | 0.0 | 0.11 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.28678 | 0.28678 | 0.28678 | 0.0 | 0.62 Other | | 0.03008 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694962.0 ave 694962 max 694962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694962 Ave neighs/atom = 86.870250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.849996033978, Press = 2.29839577770289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58349.48 -58349.48 -58653.051 -58653.051 293.60295 293.60295 45560.111 45560.111 449.22313 449.22313 44000 -58361.956 -58361.956 -58660.5 -58660.5 288.74136 288.74136 45519.756 45519.756 3577.3479 3577.3479 Loop time of 47.5342 on 1 procs for 1000 steps with 8000 atoms Performance: 1.818 ns/day, 13.204 hours/ns, 21.037 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.16 | 47.16 | 47.16 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05385 | 0.05385 | 0.05385 | 0.0 | 0.11 Output | 5.99e-05 | 5.99e-05 | 5.99e-05 | 0.0 | 0.00 Modify | 0.28945 | 0.28945 | 0.28945 | 0.0 | 0.61 Other | | 0.03041 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695426.0 ave 695426 max 695426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695426 Ave neighs/atom = 86.928250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.834803237798, Press = 0.484239736128833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58361.956 -58361.956 -58660.5 -58660.5 288.74136 288.74136 45519.756 45519.756 3577.3479 3577.3479 45000 -58349.501 -58349.501 -58653.393 -58653.393 293.91362 293.91362 45601.035 45601.035 -3374.8435 -3374.8435 Loop time of 46.7192 on 1 procs for 1000 steps with 8000 atoms Performance: 1.849 ns/day, 12.978 hours/ns, 21.404 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.35 | 46.35 | 46.35 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052933 | 0.052933 | 0.052933 | 0.0 | 0.11 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.2867 | 0.2867 | 0.2867 | 0.0 | 0.61 Other | | 0.02992 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695664.0 ave 695664 max 695664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695664 Ave neighs/atom = 86.958000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.828306645107, Press = -1.0475186101878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58349.501 -58349.501 -58653.393 -58653.393 293.91362 293.91362 45601.035 45601.035 -3374.8435 -3374.8435 46000 -58343.983 -58343.983 -58651.451 -58651.451 297.37187 297.37187 45582.866 45582.866 -1646.4262 -1646.4262 Loop time of 43.6049 on 1 procs for 1000 steps with 8000 atoms Performance: 1.981 ns/day, 12.112 hours/ns, 22.933 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.247 | 43.247 | 43.247 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051205 | 0.051205 | 0.051205 | 0.0 | 0.12 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.27763 | 0.27763 | 0.27763 | 0.0 | 0.64 Other | | 0.0287 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694754.0 ave 694754 max 694754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694754 Ave neighs/atom = 86.844250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.839554756619, Press = 2.40254630278878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58343.983 -58343.983 -58651.451 -58651.451 297.37187 297.37187 45582.866 45582.866 -1646.4262 -1646.4262 47000 -58352.574 -58352.574 -58652.208 -58652.208 289.79501 289.79501 45544.164 45544.164 1874.6017 1874.6017 Loop time of 47.2776 on 1 procs for 1000 steps with 8000 atoms Performance: 1.828 ns/day, 13.133 hours/ns, 21.152 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.903 | 46.903 | 46.903 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054268 | 0.054268 | 0.054268 | 0.0 | 0.11 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.29002 | 0.29002 | 0.29002 | 0.0 | 0.61 Other | | 0.03032 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695060.0 ave 695060 max 695060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695060 Ave neighs/atom = 86.882500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.867089230275, Press = 1.70150931146868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58352.574 -58352.574 -58652.208 -58652.208 289.79501 289.79501 45544.164 45544.164 1874.6017 1874.6017 48000 -58349.714 -58349.714 -58651.675 -58651.675 292.04528 292.04528 45561.399 45561.399 345.93428 345.93428 Loop time of 44.7552 on 1 procs for 1000 steps with 8000 atoms Performance: 1.931 ns/day, 12.432 hours/ns, 22.344 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.392 | 44.392 | 44.392 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052237 | 0.052237 | 0.052237 | 0.0 | 0.12 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.28187 | 0.28187 | 0.28187 | 0.0 | 0.63 Other | | 0.0293 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695714.0 ave 695714 max 695714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695714 Ave neighs/atom = 86.964250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.907424975719, Press = 0.0307480833061608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58349.714 -58349.714 -58651.675 -58651.675 292.04528 292.04528 45561.399 45561.399 345.93428 345.93428 49000 -58346.929 -58346.929 -58648.92 -58648.92 292.07411 292.07411 45607.758 45607.758 -3896.4105 -3896.4105 Loop time of 43.9995 on 1 procs for 1000 steps with 8000 atoms Performance: 1.964 ns/day, 12.222 hours/ns, 22.728 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.64 | 43.64 | 43.64 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051442 | 0.051442 | 0.051442 | 0.0 | 0.12 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.27902 | 0.27902 | 0.27902 | 0.0 | 0.63 Other | | 0.02903 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695420.0 ave 695420 max 695420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695420 Ave neighs/atom = 86.927500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.917634060341, Press = 1.09136570900326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58346.929 -58346.929 -58648.92 -58648.92 292.07411 292.07411 45607.758 45607.758 -3896.4105 -3896.4105 50000 -58354.849 -58354.849 -58654.342 -58654.342 289.65771 289.65771 45538.05 45538.05 2258.5437 2258.5437 Loop time of 44.0604 on 1 procs for 1000 steps with 8000 atoms Performance: 1.961 ns/day, 12.239 hours/ns, 22.696 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.7 | 43.7 | 43.7 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051614 | 0.051614 | 0.051614 | 0.0 | 0.12 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.2797 | 0.2797 | 0.2797 | 0.0 | 0.63 Other | | 0.0289 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694752.0 ave 694752 max 694752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694752 Ave neighs/atom = 86.844000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.907647879319, Press = 4.09642851572335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58354.849 -58354.849 -58654.342 -58654.342 289.65771 289.65771 45538.05 45538.05 2258.5437 2258.5437 51000 -58352.713 -58352.713 -58657.023 -58657.023 294.3174 294.3174 45538.801 45538.801 2149.5449 2149.5449 Loop time of 45.5043 on 1 procs for 1000 steps with 8000 atoms Performance: 1.899 ns/day, 12.640 hours/ns, 21.976 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.139 | 45.139 | 45.139 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052234 | 0.052234 | 0.052234 | 0.0 | 0.11 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.28358 | 0.28358 | 0.28358 | 0.0 | 0.62 Other | | 0.02941 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695506.0 ave 695506 max 695506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695506 Ave neighs/atom = 86.938250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.899485442099, Press = 0.315521518913625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58352.713 -58352.713 -58657.023 -58657.023 294.3174 294.3174 45538.801 45538.801 2149.5449 2149.5449 52000 -58351.67 -58351.67 -58652.983 -58652.983 291.41882 291.41882 45583.978 45583.978 -1856.5905 -1856.5905 Loop time of 43.7932 on 1 procs for 1000 steps with 8000 atoms Performance: 1.973 ns/day, 12.165 hours/ns, 22.835 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.433 | 43.433 | 43.433 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051559 | 0.051559 | 0.051559 | 0.0 | 0.12 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.27949 | 0.27949 | 0.27949 | 0.0 | 0.64 Other | | 0.02894 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695494.0 ave 695494 max 695494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695494 Ave neighs/atom = 86.936750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.875821563158, Press = 0.41814945940107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58351.67 -58351.67 -58652.983 -58652.983 291.41882 291.41882 45583.978 45583.978 -1856.5905 -1856.5905 53000 -58354.913 -58354.913 -58658.721 -58658.721 293.83207 293.83207 45569.094 45569.094 -734.96581 -734.96581 Loop time of 44.1616 on 1 procs for 1000 steps with 8000 atoms Performance: 1.956 ns/day, 12.267 hours/ns, 22.644 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.803 | 43.803 | 43.803 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051338 | 0.051338 | 0.051338 | 0.0 | 0.12 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.27829 | 0.27829 | 0.27829 | 0.0 | 0.63 Other | | 0.02876 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695160.0 ave 695160 max 695160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695160 Ave neighs/atom = 86.895000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.887493694526, Press = 2.15504732095764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58354.913 -58354.913 -58658.721 -58658.721 293.83207 293.83207 45569.094 45569.094 -734.96581 -734.96581 54000 -58350.835 -58350.835 -58654.552 -58654.552 293.74448 293.74448 45531.874 45531.874 2971.2669 2971.2669 Loop time of 40.6754 on 1 procs for 1000 steps with 8000 atoms Performance: 2.124 ns/day, 11.299 hours/ns, 24.585 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.331 | 40.331 | 40.331 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048718 | 0.048718 | 0.048718 | 0.0 | 0.12 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.26846 | 0.26846 | 0.26846 | 0.0 | 0.66 Other | | 0.02716 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695186.0 ave 695186 max 695186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695186 Ave neighs/atom = 86.898250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.917567331851, Press = 1.22470874069334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58350.835 -58350.835 -58654.552 -58654.552 293.74448 293.74448 45531.874 45531.874 2971.2669 2971.2669 55000 -58354.301 -58354.301 -58656.137 -58656.137 291.92439 291.92439 45579.064 45579.064 -1541.8386 -1541.8386 Loop time of 41.1195 on 1 procs for 1000 steps with 8000 atoms Performance: 2.101 ns/day, 11.422 hours/ns, 24.319 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.772 | 40.772 | 40.772 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049263 | 0.049263 | 0.049263 | 0.0 | 0.12 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.27072 | 0.27072 | 0.27072 | 0.0 | 0.66 Other | | 0.02758 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695728.0 ave 695728 max 695728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695728 Ave neighs/atom = 86.966000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.935553453071, Press = -1.31820104082986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58354.301 -58354.301 -58656.137 -58656.137 291.92439 291.92439 45579.064 45579.064 -1541.8386 -1541.8386 56000 -58354.728 -58354.728 -58655.149 -58655.149 290.55604 290.55604 45595.157 45595.157 -2982.9412 -2982.9412 Loop time of 39.0662 on 1 procs for 1000 steps with 8000 atoms Performance: 2.212 ns/day, 10.852 hours/ns, 25.598 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.729 | 38.729 | 38.729 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047446 | 0.047446 | 0.047446 | 0.0 | 0.12 Output | 5.63e-05 | 5.63e-05 | 5.63e-05 | 0.0 | 0.00 Modify | 0.26338 | 0.26338 | 0.26338 | 0.0 | 0.67 Other | | 0.0262 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695182.0 ave 695182 max 695182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695182 Ave neighs/atom = 86.897750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.950723861148, Press = 1.96834011038384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58354.728 -58354.728 -58655.149 -58655.149 290.55604 290.55604 45595.157 45595.157 -2982.9412 -2982.9412 57000 -58347.196 -58347.196 -58650.682 -58650.682 293.51991 293.51991 45550.172 45550.172 1543.2936 1543.2936 Loop time of 39.4385 on 1 procs for 1000 steps with 8000 atoms Performance: 2.191 ns/day, 10.955 hours/ns, 25.356 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.1 | 39.1 | 39.1 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047463 | 0.047463 | 0.047463 | 0.0 | 0.12 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.26449 | 0.26449 | 0.26449 | 0.0 | 0.67 Other | | 0.02641 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694868.0 ave 694868 max 694868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694868 Ave neighs/atom = 86.858500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.955886234202, Press = 1.71926199443719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58347.196 -58347.196 -58650.682 -58650.682 293.51991 293.51991 45550.172 45550.172 1543.2936 1543.2936 58000 -58353.064 -58353.064 -58654.452 -58654.452 291.49201 291.49201 45553.654 45553.654 831.95577 831.95577 Loop time of 38.9076 on 1 procs for 1000 steps with 8000 atoms Performance: 2.221 ns/day, 10.808 hours/ns, 25.702 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.572 | 38.572 | 38.572 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047229 | 0.047229 | 0.047229 | 0.0 | 0.12 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.26217 | 0.26217 | 0.26217 | 0.0 | 0.67 Other | | 0.02608 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695652.0 ave 695652 max 695652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695652 Ave neighs/atom = 86.956500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.986251765239, Press = 0.387681382824233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58353.064 -58353.064 -58654.452 -58654.452 291.49201 291.49201 45553.654 45553.654 831.95577 831.95577 59000 -58345.156 -58345.156 -58649.068 -58649.068 293.93186 293.93186 45587.417 45587.417 -1908.2563 -1908.2563 Loop time of 38.5766 on 1 procs for 1000 steps with 8000 atoms Performance: 2.240 ns/day, 10.716 hours/ns, 25.922 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.242 | 38.242 | 38.242 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046895 | 0.046895 | 0.046895 | 0.0 | 0.12 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.26131 | 0.26131 | 0.26131 | 0.0 | 0.68 Other | | 0.02596 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695448.0 ave 695448 max 695448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695448 Ave neighs/atom = 86.931000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.995403051281, Press = 0.754949983678752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58345.156 -58345.156 -58649.068 -58649.068 293.93186 293.93186 45587.417 45587.417 -1908.2563 -1908.2563 60000 -58353.487 -58353.487 -58652.934 -58652.934 289.61426 289.61426 45556.787 45556.787 614.19719 614.19719 Loop time of 39.3832 on 1 procs for 1000 steps with 8000 atoms Performance: 2.194 ns/day, 10.940 hours/ns, 25.392 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.046 | 39.046 | 39.046 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047219 | 0.047219 | 0.047219 | 0.0 | 0.12 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.26337 | 0.26337 | 0.26337 | 0.0 | 0.67 Other | | 0.02624 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695336.0 ave 695336 max 695336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695336 Ave neighs/atom = 86.917000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.02045054931, Press = 2.70168346441785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58353.487 -58353.487 -58652.934 -58652.934 289.61426 289.61426 45556.787 45556.787 614.19719 614.19719 61000 -58353.074 -58353.074 -58660.764 -58660.764 297.58635 297.58635 45502.259 45502.259 5410.9926 5410.9926 Loop time of 39.3547 on 1 procs for 1000 steps with 8000 atoms Performance: 2.195 ns/day, 10.932 hours/ns, 25.410 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.018 | 39.018 | 39.018 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047397 | 0.047397 | 0.047397 | 0.0 | 0.12 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.26342 | 0.26342 | 0.26342 | 0.0 | 0.67 Other | | 0.02619 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695384.0 ave 695384 max 695384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695384 Ave neighs/atom = 86.923000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 45563.0592709747 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0