# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5670029968023296*${_u_distance} variable latticeconst_converted equal 3.5670029968023296*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56700299680233 Lattice spacing in x,y,z = 3.5670030 3.5670030 3.5670030 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.670030 35.670030 35.670030) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_000 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 45384.7996524405 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.7996524405/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.7996524405/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.7996524405/(1*1*${_u_distance}) variable V0_metal equal 45384.7996524405/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45384.7996524405*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45384.7996524405 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58464.896 -58464.896 -58767.999 -58767.999 293.15 293.15 45384.8 45384.8 7133.4308 7133.4308 1000 -58132.66 -58132.66 -58449.983 -58449.983 306.90381 306.90381 45665.826 45665.826 414.39524 414.39524 Loop time of 390.662 on 1 procs for 1000 steps with 8000 atoms Performance: 0.221 ns/day, 108.517 hours/ns, 2.560 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 389.89 | 389.89 | 389.89 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15185 | 0.15185 | 0.15185 | 0.0 | 0.04 Output | 5.23e-05 | 5.23e-05 | 5.23e-05 | 0.0 | 0.00 Modify | 0.51533 | 0.51533 | 0.51533 | 0.0 | 0.13 Other | | 0.1095 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19200e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2192000 Ave neighs/atom = 274.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58132.66 -58132.66 -58449.983 -58449.983 306.90381 306.90381 45665.826 45665.826 414.39524 414.39524 2000 -58164.192 -58164.192 -58473.988 -58473.988 299.62288 299.62288 45677.247 45677.247 -2450.9381 -2450.9381 Loop time of 411.171 on 1 procs for 1000 steps with 8000 atoms Performance: 0.210 ns/day, 114.214 hours/ns, 2.432 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 410.28 | 410.28 | 410.28 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16488 | 0.16488 | 0.16488 | 0.0 | 0.04 Output | 5.85e-05 | 5.85e-05 | 5.85e-05 | 0.0 | 0.00 Modify | 0.65556 | 0.65556 | 0.65556 | 0.0 | 0.16 Other | | 0.07422 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191970 Ave neighs/atom = 273.99625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58164.192 -58164.192 -58473.988 -58473.988 299.62288 299.62288 45677.247 45677.247 -2450.9381 -2450.9381 3000 -58150.609 -58150.609 -58453.39 -58453.39 292.83845 292.83845 45666.098 45666.098 -91.601692 -91.601692 Loop time of 405.301 on 1 procs for 1000 steps with 8000 atoms Performance: 0.213 ns/day, 112.584 hours/ns, 2.467 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 404.47 | 404.47 | 404.47 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17441 | 0.17441 | 0.17441 | 0.0 | 0.04 Output | 5.95e-05 | 5.95e-05 | 5.95e-05 | 0.0 | 0.00 Modify | 0.59789 | 0.59789 | 0.59789 | 0.0 | 0.15 Other | | 0.05507 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191976 Ave neighs/atom = 273.99700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58150.609 -58150.609 -58453.39 -58453.39 292.83845 292.83845 45666.098 45666.098 -91.601692 -91.601692 4000 -58153.81 -58153.81 -58455.806 -58455.806 292.08002 292.08002 45647.407 45647.407 1130.5252 1130.5252 Loop time of 394.589 on 1 procs for 1000 steps with 8000 atoms Performance: 0.219 ns/day, 109.608 hours/ns, 2.534 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 393.78 | 393.78 | 393.78 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12934 | 0.12934 | 0.12934 | 0.0 | 0.03 Output | 6.15e-05 | 6.15e-05 | 6.15e-05 | 0.0 | 0.00 Modify | 0.63232 | 0.63232 | 0.63232 | 0.0 | 0.16 Other | | 0.04569 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191972 Ave neighs/atom = 273.99650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58153.81 -58153.81 -58455.806 -58455.806 292.08002 292.08002 45647.407 45647.407 1130.5252 1130.5252 5000 -58158.262 -58158.262 -58458.585 -58458.585 290.46134 290.46134 45648.672 45648.672 1127.5923 1127.5923 Loop time of 375.526 on 1 procs for 1000 steps with 8000 atoms Performance: 0.230 ns/day, 104.313 hours/ns, 2.663 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 374.77 | 374.77 | 374.77 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19874 | 0.19874 | 0.19874 | 0.0 | 0.05 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.49713 | 0.49713 | 0.49713 | 0.0 | 0.13 Other | | 0.05531 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191966 Ave neighs/atom = 273.99575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.527285432021, Press = -835.220321760989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58158.262 -58158.262 -58458.585 -58458.585 290.46134 290.46134 45648.672 45648.672 1127.5923 1127.5923 6000 -58149.022 -58149.022 -58454.405 -58454.405 295.35453 295.35453 45699.503 45699.503 -3326.2045 -3326.2045 Loop time of 350.403 on 1 procs for 1000 steps with 8000 atoms Performance: 0.247 ns/day, 97.334 hours/ns, 2.854 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 349.72 | 349.72 | 349.72 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084605 | 0.084605 | 0.084605 | 0.0 | 0.02 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.55715 | 0.55715 | 0.55715 | 0.0 | 0.16 Other | | 0.03742 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191966 Ave neighs/atom = 273.99575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.750569993471, Press = -83.1266856087066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58149.022 -58149.022 -58454.405 -58454.405 295.35453 295.35453 45699.503 45699.503 -3326.2045 -3326.2045 7000 -58159.945 -58159.945 -58462.969 -58462.969 293.07388 293.07388 45681.251 45681.251 -2142.6115 -2142.6115 Loop time of 327.565 on 1 procs for 1000 steps with 8000 atoms Performance: 0.264 ns/day, 90.990 hours/ns, 3.053 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.83 | 326.83 | 326.83 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24259 | 0.24259 | 0.24259 | 0.0 | 0.07 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.46024 | 0.46024 | 0.46024 | 0.0 | 0.14 Other | | 0.03477 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191976 Ave neighs/atom = 273.99700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.000732970845, Press = 20.2182888133543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58159.945 -58159.945 -58462.969 -58462.969 293.07388 293.07388 45681.251 45681.251 -2142.6115 -2142.6115 8000 -58150.354 -58150.354 -58454.416 -58454.416 294.07711 294.07711 45645.93 45645.93 1586.5728 1586.5728 Loop time of 314.998 on 1 procs for 1000 steps with 8000 atoms Performance: 0.274 ns/day, 87.499 hours/ns, 3.175 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 314.33 | 314.33 | 314.33 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10234 | 0.10234 | 0.10234 | 0.0 | 0.03 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.532 | 0.532 | 0.532 | 0.0 | 0.17 Other | | 0.03513 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191980 Ave neighs/atom = 273.99750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.094443240888, Press = -2.55485126515817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58150.354 -58150.354 -58454.416 -58454.416 294.07711 294.07711 45645.93 45645.93 1586.5728 1586.5728 9000 -58156.4 -58156.4 -58461.679 -58461.679 295.25436 295.25436 45652.54 45652.54 712.99956 712.99956 Loop time of 328.901 on 1 procs for 1000 steps with 8000 atoms Performance: 0.263 ns/day, 91.361 hours/ns, 3.040 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 328.12 | 328.12 | 328.12 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14281 | 0.14281 | 0.14281 | 0.0 | 0.04 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.56713 | 0.56713 | 0.56713 | 0.0 | 0.17 Other | | 0.07477 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191962 Ave neighs/atom = 273.99525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.025473744841, Press = -14.2009634686442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58156.4 -58156.4 -58461.679 -58461.679 295.25436 295.25436 45652.54 45652.54 712.99956 712.99956 10000 -58156.897 -58156.897 -58454.752 -58454.752 288.07481 288.07481 45671.74 45671.74 -890.34082 -890.34082 Loop time of 325.458 on 1 procs for 1000 steps with 8000 atoms Performance: 0.265 ns/day, 90.405 hours/ns, 3.073 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 324.81 | 324.81 | 324.81 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17573 | 0.17573 | 0.17573 | 0.0 | 0.05 Output | 6.39e-05 | 6.39e-05 | 6.39e-05 | 0.0 | 0.00 Modify | 0.42208 | 0.42208 | 0.42208 | 0.0 | 0.13 Other | | 0.05462 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191974 Ave neighs/atom = 273.99675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.122446000951, Press = -13.4351093558583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58156.897 -58156.897 -58454.752 -58454.752 288.07481 288.07481 45671.74 45671.74 -890.34082 -890.34082 11000 -58148.608 -58148.608 -58450.763 -58450.763 292.23284 292.23284 45681.343 45681.343 -1500.6165 -1500.6165 Loop time of 316.676 on 1 procs for 1000 steps with 8000 atoms Performance: 0.273 ns/day, 87.965 hours/ns, 3.158 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 316.01 | 316.01 | 316.01 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12308 | 0.12308 | 0.12308 | 0.0 | 0.04 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.51093 | 0.51093 | 0.51093 | 0.0 | 0.16 Other | | 0.03489 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191968 Ave neighs/atom = 273.99600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.111684416083, Press = -2.97196067077502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58148.608 -58148.608 -58450.763 -58450.763 292.23284 292.23284 45681.343 45681.343 -1500.6165 -1500.6165 12000 -58156.149 -58156.149 -58455.532 -58455.532 289.55238 289.55238 45641.681 45641.681 1906.2764 1906.2764 Loop time of 329.214 on 1 procs for 1000 steps with 8000 atoms Performance: 0.262 ns/day, 91.448 hours/ns, 3.038 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 328.49 | 328.49 | 328.49 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12267 | 0.12267 | 0.12267 | 0.0 | 0.04 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.5448 | 0.5448 | 0.5448 | 0.0 | 0.17 Other | | 0.05495 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191972 Ave neighs/atom = 273.99650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.260352729026, Press = 3.33362425319786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58156.149 -58156.149 -58455.532 -58455.532 289.55238 289.55238 45641.681 45641.681 1906.2764 1906.2764 13000 -58151.185 -58151.185 -58457.464 -58457.464 296.22137 296.22137 45624.72 45624.72 3403.3483 3403.3483 Loop time of 341.879 on 1 procs for 1000 steps with 8000 atoms Performance: 0.253 ns/day, 94.966 hours/ns, 2.925 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 341.17 | 341.17 | 341.17 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085099 | 0.085099 | 0.085099 | 0.0 | 0.02 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.57058 | 0.57058 | 0.57058 | 0.0 | 0.17 Other | | 0.05468 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191968 Ave neighs/atom = 273.99600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.375473065716, Press = -10.7000600333952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58151.185 -58151.185 -58457.464 -58457.464 296.22137 296.22137 45624.72 45624.72 3403.3483 3403.3483 14000 -58155.855 -58155.855 -58457.746 -58457.746 291.97826 291.97826 45672.993 45672.993 -1070.348 -1070.348 Loop time of 316.113 on 1 procs for 1000 steps with 8000 atoms Performance: 0.273 ns/day, 87.809 hours/ns, 3.163 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 315.49 | 315.49 | 315.49 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083968 | 0.083968 | 0.083968 | 0.0 | 0.03 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.48118 | 0.48118 | 0.48118 | 0.0 | 0.15 Other | | 0.05528 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191966 Ave neighs/atom = 273.99575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.356989147129, Press = -9.42731283938137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58155.855 -58155.855 -58457.746 -58457.746 291.97826 291.97826 45672.993 45672.993 -1070.348 -1070.348 15000 -58153.617 -58153.617 -58454.359 -58454.359 290.86715 290.86715 45670.406 45670.406 -671.26664 -671.26664 Loop time of 307.515 on 1 procs for 1000 steps with 8000 atoms Performance: 0.281 ns/day, 85.421 hours/ns, 3.252 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.96 | 306.96 | 306.96 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082918 | 0.082918 | 0.082918 | 0.0 | 0.03 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.3949 | 0.3949 | 0.3949 | 0.0 | 0.13 Other | | 0.07836 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191966 Ave neighs/atom = 273.99575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.352911167601, Press = -3.05481343821161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58153.617 -58153.617 -58454.359 -58454.359 290.86715 290.86715 45670.406 45670.406 -671.26664 -671.26664 16000 -58157.806 -58157.806 -58457.697 -58457.697 290.0428 290.0428 45653.137 45653.137 684.91742 684.91742 Loop time of 289.433 on 1 procs for 1000 steps with 8000 atoms Performance: 0.299 ns/day, 80.398 hours/ns, 3.455 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.85 | 288.85 | 288.85 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16071 | 0.16071 | 0.16071 | 0.0 | 0.06 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.38577 | 0.38577 | 0.38577 | 0.0 | 0.13 Other | | 0.03454 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191954 Ave neighs/atom = 273.99425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.222107025111, Press = -1.55209437435441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58157.806 -58157.806 -58457.697 -58457.697 290.0428 290.0428 45653.137 45653.137 684.91742 684.91742 17000 -58156.1 -58156.1 -58459.211 -58459.211 293.15727 293.15727 45647.699 45647.699 1258.9045 1258.9045 Loop time of 295.767 on 1 procs for 1000 steps with 8000 atoms Performance: 0.292 ns/day, 82.157 hours/ns, 3.381 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 295.17 | 295.17 | 295.17 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10386 | 0.10386 | 0.10386 | 0.0 | 0.04 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.43264 | 0.43264 | 0.43264 | 0.0 | 0.15 Other | | 0.05542 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191962 Ave neighs/atom = 273.99525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.239042064312, Press = -4.90810643685778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58156.1 -58156.1 -58459.211 -58459.211 293.15727 293.15727 45647.699 45647.699 1258.9045 1258.9045 18000 -58147.396 -58147.396 -58455.69 -58455.69 298.1698 298.1698 45686.321 45686.321 -2033.6788 -2033.6788 Loop time of 285.405 on 1 procs for 1000 steps with 8000 atoms Performance: 0.303 ns/day, 79.279 hours/ns, 3.504 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 284.79 | 284.79 | 284.79 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17863 | 0.17863 | 0.17863 | 0.0 | 0.06 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.3973 | 0.3973 | 0.3973 | 0.0 | 0.14 Other | | 0.0347 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191968 Ave neighs/atom = 273.99600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.305190352331, Press = -8.02659592635902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58147.396 -58147.396 -58455.69 -58455.69 298.1698 298.1698 45686.321 45686.321 -2033.6788 -2033.6788 19000 -58155.482 -58155.482 -58456.38 -58456.38 291.01719 291.01719 45692.956 45692.956 -2933.187 -2933.187 Loop time of 279.685 on 1 procs for 1000 steps with 8000 atoms Performance: 0.309 ns/day, 77.690 hours/ns, 3.575 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.02 | 279.02 | 279.02 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12313 | 0.12313 | 0.12313 | 0.0 | 0.04 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.45648 | 0.45648 | 0.45648 | 0.0 | 0.16 Other | | 0.0868 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191968 Ave neighs/atom = 273.99600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.32651921542, Press = 0.261442242082578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58155.482 -58155.482 -58456.38 -58456.38 291.01719 291.01719 45692.956 45692.956 -2933.187 -2933.187 20000 -58149.936 -58149.936 -58457.394 -58457.394 297.36189 297.36189 45646.753 45646.753 1468.0261 1468.0261 Loop time of 281.333 on 1 procs for 1000 steps with 8000 atoms Performance: 0.307 ns/day, 78.148 hours/ns, 3.555 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.71 | 280.71 | 280.71 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12294 | 0.12294 | 0.12294 | 0.0 | 0.04 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.41922 | 0.41922 | 0.41922 | 0.0 | 0.15 Other | | 0.07924 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191962 Ave neighs/atom = 273.99525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.325562545211, Press = 1.3168092819081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58149.936 -58149.936 -58457.394 -58457.394 297.36189 297.36189 45646.753 45646.753 1468.0261 1468.0261 21000 -58156.141 -58156.141 -58456.628 -58456.628 290.62007 290.62007 45646.227 45646.227 1459.0965 1459.0965 Loop time of 285.362 on 1 procs for 1000 steps with 8000 atoms Performance: 0.303 ns/day, 79.267 hours/ns, 3.504 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 284.56 | 284.56 | 284.56 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18824 | 0.18824 | 0.18824 | 0.0 | 0.07 Output | 6.38e-05 | 6.38e-05 | 6.38e-05 | 0.0 | 0.00 Modify | 0.55234 | 0.55234 | 0.55234 | 0.0 | 0.19 Other | | 0.06278 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191984 Ave neighs/atom = 273.99800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.266380518462, Press = -3.37175808921648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58156.141 -58156.141 -58456.628 -58456.628 290.62007 290.62007 45646.227 45646.227 1459.0965 1459.0965 22000 -58152.39 -58152.39 -58457.713 -58457.713 295.29685 295.29685 45665.397 45665.397 -265.99874 -265.99874 Loop time of 274.676 on 1 procs for 1000 steps with 8000 atoms Performance: 0.315 ns/day, 76.299 hours/ns, 3.641 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.06 | 274.06 | 274.06 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14265 | 0.14265 | 0.14265 | 0.0 | 0.05 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.40431 | 0.40431 | 0.40431 | 0.0 | 0.15 Other | | 0.06765 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191984 Ave neighs/atom = 273.99800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.221649511725, Press = -3.30493567306847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58152.39 -58152.39 -58457.713 -58457.713 295.29685 295.29685 45665.397 45665.397 -265.99874 -265.99874 23000 -58155.46 -58155.46 -58456.905 -58456.905 291.54578 291.54578 45667.099 45667.099 -506.50314 -506.50314 Loop time of 259.857 on 1 procs for 1000 steps with 8000 atoms Performance: 0.332 ns/day, 72.182 hours/ns, 3.848 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.3 | 259.3 | 259.3 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10389 | 0.10389 | 0.10389 | 0.0 | 0.04 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.39777 | 0.39777 | 0.39777 | 0.0 | 0.15 Other | | 0.05507 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191982 Ave neighs/atom = 273.99775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.202230164596, Press = -2.08766429515204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58155.46 -58155.46 -58456.905 -58456.905 291.54578 291.54578 45667.099 45667.099 -506.50314 -506.50314 24000 -58152.85 -58152.85 -58458.359 -58458.359 295.47661 295.47661 45655.186 45655.186 526.92302 526.92302 Loop time of 266.643 on 1 procs for 1000 steps with 8000 atoms Performance: 0.324 ns/day, 74.067 hours/ns, 3.750 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.08 | 266.08 | 266.08 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08613 | 0.08613 | 0.08613 | 0.0 | 0.03 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.42097 | 0.42097 | 0.42097 | 0.0 | 0.16 Other | | 0.05512 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191960 Ave neighs/atom = 273.99500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.211524487145, Press = -0.843760447002818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58152.85 -58152.85 -58458.359 -58458.359 295.47661 295.47661 45655.186 45655.186 526.92302 526.92302 25000 -58146.419 -58146.419 -58451.462 -58451.462 295.02615 295.02615 45646.252 45646.252 1755.1937 1755.1937 Loop time of 262.863 on 1 procs for 1000 steps with 8000 atoms Performance: 0.329 ns/day, 73.017 hours/ns, 3.804 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.35 | 262.35 | 262.35 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1062 | 0.1062 | 0.1062 | 0.0 | 0.04 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.35609 | 0.35609 | 0.35609 | 0.0 | 0.14 Other | | 0.05523 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191966 Ave neighs/atom = 273.99575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.238450824763, Press = -3.02972069151834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58146.419 -58146.419 -58451.462 -58451.462 295.02615 295.02615 45646.252 45646.252 1755.1937 1755.1937 26000 -58159.282 -58159.282 -58461.151 -58461.151 291.95621 291.95621 45672.29 45672.29 -1317.7238 -1317.7238 Loop time of 266.786 on 1 procs for 1000 steps with 8000 atoms Performance: 0.324 ns/day, 74.107 hours/ns, 3.748 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.25 | 266.25 | 266.25 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10304 | 0.10304 | 0.10304 | 0.0 | 0.04 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.35922 | 0.35922 | 0.35922 | 0.0 | 0.13 Other | | 0.07484 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191982 Ave neighs/atom = 273.99775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.264419665028, Press = -5.09490029532617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58159.282 -58159.282 -58461.151 -58461.151 291.95621 291.95621 45672.29 45672.29 -1317.7238 -1317.7238 27000 -58153.152 -58153.152 -58456.797 -58456.797 293.67431 293.67431 45693.052 45693.052 -2967.8986 -2967.8986 Loop time of 244.563 on 1 procs for 1000 steps with 8000 atoms Performance: 0.353 ns/day, 67.934 hours/ns, 4.089 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.03 | 244.03 | 244.03 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10367 | 0.10367 | 0.10367 | 0.0 | 0.04 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.39082 | 0.39082 | 0.39082 | 0.0 | 0.16 Other | | 0.03469 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191968 Ave neighs/atom = 273.99600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.212582248613, Press = -0.902222499193372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58153.152 -58153.152 -58456.797 -58456.797 293.67431 293.67431 45693.052 45693.052 -2967.8986 -2967.8986 28000 -58159.411 -58159.411 -58458.041 -58458.041 288.82433 288.82433 45650.778 45650.778 817.57882 817.57882 Loop time of 239.719 on 1 procs for 1000 steps with 8000 atoms Performance: 0.360 ns/day, 66.589 hours/ns, 4.172 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.21 | 239.21 | 239.21 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0988 | 0.0988 | 0.0988 | 0.0 | 0.04 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.3512 | 0.3512 | 0.3512 | 0.0 | 0.15 Other | | 0.05483 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191948 Ave neighs/atom = 273.99350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.177454749305, Press = 1.05532872082427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58159.411 -58159.411 -58458.041 -58458.041 288.82433 288.82433 45650.778 45650.778 817.57882 817.57882 29000 -58148.648 -58148.648 -58454.445 -58454.445 295.7552 295.7552 45647.17 45647.17 1659.1148 1659.1148 Loop time of 238.505 on 1 procs for 1000 steps with 8000 atoms Performance: 0.362 ns/day, 66.251 hours/ns, 4.193 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.02 | 238.02 | 238.02 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082165 | 0.082165 | 0.082165 | 0.0 | 0.03 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.36965 | 0.36965 | 0.36965 | 0.0 | 0.15 Other | | 0.03465 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191962 Ave neighs/atom = 273.99525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.185395188621, Press = -2.12012467982774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58148.648 -58148.648 -58454.445 -58454.445 295.7552 295.7552 45647.17 45647.17 1659.1148 1659.1148 30000 -58156.749 -58156.749 -58461.792 -58461.792 295.0268 295.0268 45660.576 45660.576 -237.83831 -237.83831 Loop time of 245.278 on 1 procs for 1000 steps with 8000 atoms Performance: 0.352 ns/day, 68.133 hours/ns, 4.077 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.82 | 244.82 | 244.82 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08366 | 0.08366 | 0.08366 | 0.0 | 0.03 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.33651 | 0.33651 | 0.33651 | 0.0 | 0.14 Other | | 0.03587 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191974 Ave neighs/atom = 273.99675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.200462320062, Press = -2.55782171917295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58156.749 -58156.749 -58461.792 -58461.792 295.0268 295.0268 45660.576 45660.576 -237.83831 -237.83831 31000 -58145.292 -58145.292 -58453.941 -58453.941 298.51367 298.51367 45671.973 45671.973 -777.36277 -777.36277 Loop time of 255.292 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 70.914 hours/ns, 3.917 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.77 | 254.77 | 254.77 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086885 | 0.086885 | 0.086885 | 0.0 | 0.03 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.39589 | 0.39589 | 0.39589 | 0.0 | 0.16 Other | | 0.03654 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191974 Ave neighs/atom = 273.99675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.247105246071, Press = -1.76083793366548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58145.292 -58145.292 -58453.941 -58453.941 298.51367 298.51367 45671.973 45671.973 -777.36277 -777.36277 32000 -58155.079 -58155.079 -58456.15 -58456.15 291.1854 291.1854 45655.806 45655.806 569.81319 569.81319 Loop time of 261.366 on 1 procs for 1000 steps with 8000 atoms Performance: 0.331 ns/day, 72.602 hours/ns, 3.826 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.78 | 260.78 | 260.78 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10655 | 0.10655 | 0.10655 | 0.0 | 0.04 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.44617 | 0.44617 | 0.44617 | 0.0 | 0.17 Other | | 0.03605 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191962 Ave neighs/atom = 273.99525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.260192721539, Press = -0.73360490815292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58155.079 -58155.079 -58456.15 -58456.15 291.1854 291.1854 45655.806 45655.806 569.81319 569.81319 33000 -58154.949 -58154.949 -58460.809 -58460.809 295.81621 295.81621 45637.809 45637.809 1975.1719 1975.1719 Loop time of 263.717 on 1 procs for 1000 steps with 8000 atoms Performance: 0.328 ns/day, 73.255 hours/ns, 3.792 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.15 | 263.15 | 263.15 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10601 | 0.10601 | 0.10601 | 0.0 | 0.04 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.40413 | 0.40413 | 0.40413 | 0.0 | 0.15 Other | | 0.06032 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191992 Ave neighs/atom = 273.99900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.305529469003, Press = -2.18879199211716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58154.949 -58154.949 -58460.809 -58460.809 295.81621 295.81621 45637.809 45637.809 1975.1719 1975.1719 34000 -58152.321 -58152.321 -58454.708 -58454.708 292.45774 292.45774 45671.577 45671.577 -842.88064 -842.88064 Loop time of 259.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.333 ns/day, 72.064 hours/ns, 3.855 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.92 | 258.92 | 258.92 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12665 | 0.12665 | 0.12665 | 0.0 | 0.05 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.32358 | 0.32358 | 0.32358 | 0.0 | 0.12 Other | | 0.05692 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191966 Ave neighs/atom = 273.99575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.290819469062, Press = -3.79466225897228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58152.321 -58152.321 -58454.708 -58454.708 292.45774 292.45774 45671.577 45671.577 -842.88064 -842.88064 35000 -58159.31 -58159.31 -58457.566 -58457.566 288.46186 288.46186 45692.235 45692.235 -2978.6491 -2978.6491 Loop time of 262.668 on 1 procs for 1000 steps with 8000 atoms Performance: 0.329 ns/day, 72.963 hours/ns, 3.807 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.11 | 262.11 | 262.11 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10869 | 0.10869 | 0.10869 | 0.0 | 0.04 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.39086 | 0.39086 | 0.39086 | 0.0 | 0.15 Other | | 0.05696 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191956 Ave neighs/atom = 273.99450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.290877486877, Press = -1.0273303170281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58159.31 -58159.31 -58457.566 -58457.566 288.46186 288.46186 45692.235 45692.235 -2978.6491 -2978.6491 36000 -58155.67 -58155.67 -58458.94 -58458.94 293.31119 293.31119 45651.944 45651.944 869.65269 869.65269 Loop time of 261.451 on 1 procs for 1000 steps with 8000 atoms Performance: 0.330 ns/day, 72.625 hours/ns, 3.825 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.76 | 260.76 | 260.76 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14538 | 0.14538 | 0.14538 | 0.0 | 0.06 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.50537 | 0.50537 | 0.50537 | 0.0 | 0.19 Other | | 0.03885 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191948 Ave neighs/atom = 273.99350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.311395859848, Press = 0.8563759620581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58155.67 -58155.67 -58458.94 -58458.94 293.31119 293.31119 45651.944 45651.944 869.65269 869.65269 37000 -58153.878 -58153.878 -58454.278 -58454.278 290.53565 290.53565 45642.944 45642.944 1878.2486 1878.2486 Loop time of 253.465 on 1 procs for 1000 steps with 8000 atoms Performance: 0.341 ns/day, 70.407 hours/ns, 3.945 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.94 | 252.94 | 252.94 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10721 | 0.10721 | 0.10721 | 0.0 | 0.04 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.3859 | 0.3859 | 0.3859 | 0.0 | 0.15 Other | | 0.03632 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191978 Ave neighs/atom = 273.99725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.326994828169, Press = -1.64149354689238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58153.878 -58153.878 -58454.278 -58454.278 290.53565 290.53565 45642.944 45642.944 1878.2486 1878.2486 38000 -58159.967 -58159.967 -58461.537 -58461.537 291.66734 291.66734 45662.395 45662.395 -430.07564 -430.07564 Loop time of 239.323 on 1 procs for 1000 steps with 8000 atoms Performance: 0.361 ns/day, 66.479 hours/ns, 4.178 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.87 | 238.87 | 238.87 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088741 | 0.088741 | 0.088741 | 0.0 | 0.04 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.32442 | 0.32442 | 0.32442 | 0.0 | 0.14 Other | | 0.03802 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191974 Ave neighs/atom = 273.99675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.326331096346, Press = -2.08896038466127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58159.967 -58159.967 -58461.537 -58461.537 291.66734 291.66734 45662.395 45662.395 -430.07564 -430.07564 39000 -58152.541 -58152.541 -58457.01 -58457.01 294.47167 294.47167 45669.98 45669.98 -805.17403 -805.17403 Loop time of 243.494 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.637 hours/ns, 4.107 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.93 | 242.93 | 242.93 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10758 | 0.10758 | 0.10758 | 0.0 | 0.04 Output | 3.89e-05 | 3.89e-05 | 3.89e-05 | 0.0 | 0.00 Modify | 0.42081 | 0.42081 | 0.42081 | 0.0 | 0.17 Other | | 0.03649 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191974 Ave neighs/atom = 273.99675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.273335409022, Press = -1.27130078477639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58152.541 -58152.541 -58457.01 -58457.01 294.47167 294.47167 45669.98 45669.98 -805.17403 -805.17403 40000 -58157.739 -58157.739 -58456.123 -58456.123 288.58525 288.58525 45657.626 45657.626 327.23629 327.23629 Loop time of 234.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.368 ns/day, 65.242 hours/ns, 4.258 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.36 | 234.36 | 234.36 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10877 | 0.10877 | 0.10877 | 0.0 | 0.05 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.36091 | 0.36091 | 0.36091 | 0.0 | 0.15 Other | | 0.03702 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191972 Ave neighs/atom = 273.99650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.257988405284, Press = -0.533914371099466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58157.739 -58157.739 -58456.123 -58456.123 288.58525 288.58525 45657.626 45657.626 327.23629 327.23629 41000 -58149.911 -58149.911 -58456.465 -58456.465 296.48719 296.48719 45632.297 45632.297 2850.2041 2850.2041 Loop time of 240.677 on 1 procs for 1000 steps with 8000 atoms Performance: 0.359 ns/day, 66.855 hours/ns, 4.155 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.23 | 240.23 | 240.23 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088234 | 0.088234 | 0.088234 | 0.0 | 0.04 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.31946 | 0.31946 | 0.31946 | 0.0 | 0.13 Other | | 0.03718 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191956 Ave neighs/atom = 273.99450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.257018877492, Press = -1.5176836902716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58149.911 -58149.911 -58456.465 -58456.465 296.48719 296.48719 45632.297 45632.297 2850.2041 2850.2041 42000 -58156.011 -58156.011 -58455.699 -58455.699 289.84718 289.84718 45666.14 45666.14 -464.80292 -464.80292 Loop time of 237.803 on 1 procs for 1000 steps with 8000 atoms Performance: 0.363 ns/day, 66.057 hours/ns, 4.205 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.35 | 237.35 | 237.35 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0875 | 0.0875 | 0.0875 | 0.0 | 0.04 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.32987 | 0.32987 | 0.32987 | 0.0 | 0.14 Other | | 0.03702 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191976 Ave neighs/atom = 273.99700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.280861752766, Press = -3.73731278170041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58156.011 -58156.011 -58455.699 -58455.699 289.84718 289.84718 45666.14 45666.14 -464.80292 -464.80292 43000 -58148.727 -58148.727 -58453.394 -58453.394 294.66252 294.66252 45696.557 45696.557 -3019.6116 -3019.6116 Loop time of 238.889 on 1 procs for 1000 steps with 8000 atoms Performance: 0.362 ns/day, 66.358 hours/ns, 4.186 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.36 | 238.36 | 238.36 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14556 | 0.14556 | 0.14556 | 0.0 | 0.06 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.34715 | 0.34715 | 0.34715 | 0.0 | 0.15 Other | | 0.03665 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191960 Ave neighs/atom = 273.99500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.285504981094, Press = -1.2128436968624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58148.727 -58148.727 -58453.394 -58453.394 294.66252 294.66252 45696.557 45696.557 -3019.6116 -3019.6116 44000 -58156.984 -58156.984 -58457.195 -58457.195 290.35236 290.35236 45658.131 45658.131 266.89372 266.89372 Loop time of 234.795 on 1 procs for 1000 steps with 8000 atoms Performance: 0.368 ns/day, 65.221 hours/ns, 4.259 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.32 | 234.32 | 234.32 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096541 | 0.096541 | 0.096541 | 0.0 | 0.04 Output | 7.68e-05 | 7.68e-05 | 7.68e-05 | 0.0 | 0.00 Modify | 0.34484 | 0.34484 | 0.34484 | 0.0 | 0.15 Other | | 0.03752 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191932 Ave neighs/atom = 273.99150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 45661.3613213204 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0