# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.128871455788613*${_u_distance} variable latticeconst_converted equal 4.128871455788613*1 lattice fcc ${latticeconst_converted} lattice fcc 4.12887145578861 Lattice spacing in x,y,z = 4.12887 4.12887 4.12887 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (41.2887 41.2887 41.2887) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000380993 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 70387.264381338 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 70387.264381338/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 70387.264381338/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 70387.264381338/(1*1*${_u_distance}) variable V0_metal equal 70387.264381338/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 70387.264381338*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 70387.264381338 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.241 | 6.241 | 6.241 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14725.717 -14725.717 -14856.574 -14856.574 253.15 253.15 70387.264 70387.264 1985.7466 1985.7466 1000 -14583.659 -14583.659 -14714.525 -14714.525 253.16961 253.16961 71164.261 71164.261 302.0728 302.0728 Loop time of 71.1046 on 1 procs for 1000 steps with 4000 atoms Performance: 1.215 ns/day, 19.751 hours/ns, 14.064 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.243 | 70.243 | 70.243 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19369 | 0.19369 | 0.19369 | 0.0 | 0.27 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.56634 | 0.56634 | 0.56634 | 0.0 | 0.80 Other | | 0.1015 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14583.659 -14583.659 -14714.525 -14714.525 253.16961 253.16961 71164.261 71164.261 302.0728 302.0728 2000 -14594.417 -14594.417 -14723.706 -14723.706 250.11961 250.11961 71198.996 71198.996 -738.24501 -738.24501 Loop time of 73.2302 on 1 procs for 1000 steps with 4000 atoms Performance: 1.180 ns/day, 20.342 hours/ns, 13.656 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.649 | 72.649 | 72.649 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11297 | 0.11297 | 0.11297 | 0.0 | 0.15 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.41658 | 0.41658 | 0.41658 | 0.0 | 0.57 Other | | 0.0515 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734382 ave 734382 max 734382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734382 Ave neighs/atom = 183.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14594.417 -14594.417 -14723.706 -14723.706 250.11961 250.11961 71198.996 71198.996 -738.24501 -738.24501 3000 -14589.026 -14589.026 -14721.524 -14721.524 256.32608 256.32608 71164.801 71164.801 -18.586627 -18.586627 Loop time of 68.4533 on 1 procs for 1000 steps with 4000 atoms Performance: 1.262 ns/day, 19.015 hours/ns, 14.609 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.81 | 67.81 | 67.81 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1334 | 0.1334 | 0.1334 | 0.0 | 0.19 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.46842 | 0.46842 | 0.46842 | 0.0 | 0.68 Other | | 0.04145 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733418 ave 733418 max 733418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733418 Ave neighs/atom = 183.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14589.026 -14589.026 -14721.524 -14721.524 256.32608 256.32608 71164.801 71164.801 -18.586627 -18.586627 4000 -14591.602 -14591.602 -14719.941 -14719.941 248.28006 248.28006 71137.353 71137.353 462.81951 462.81951 Loop time of 69.103 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.195 hours/ns, 14.471 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.499 | 68.499 | 68.499 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094025 | 0.094025 | 0.094025 | 0.0 | 0.14 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.42715 | 0.42715 | 0.42715 | 0.0 | 0.62 Other | | 0.08275 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733984 ave 733984 max 733984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733984 Ave neighs/atom = 183.496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14591.602 -14591.602 -14719.941 -14719.941 248.28006 248.28006 71137.353 71137.353 462.81951 462.81951 5000 -14591.497 -14591.497 -14721.139 -14721.139 250.8015 250.8015 71231.414 71231.414 -1079.1424 -1079.1424 Loop time of 71.78 on 1 procs for 1000 steps with 4000 atoms Performance: 1.204 ns/day, 19.939 hours/ns, 13.931 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.261 | 71.261 | 71.261 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15097 | 0.15097 | 0.15097 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32679 | 0.32679 | 0.32679 | 0.0 | 0.46 Other | | 0.04146 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734094 ave 734094 max 734094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734094 Ave neighs/atom = 183.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.226838940568, Press = 241.598724205973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14591.497 -14591.497 -14721.139 -14721.139 250.8015 250.8015 71231.414 71231.414 -1079.1424 -1079.1424 6000 -14588.349 -14588.349 -14718.394 -14718.394 251.58115 251.58115 71166.358 71166.358 100.466 100.466 Loop time of 70.3105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.531 hours/ns, 14.223 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.631 | 69.631 | 69.631 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17467 | 0.17467 | 0.17467 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46306 | 0.46306 | 0.46306 | 0.0 | 0.66 Other | | 0.04174 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732972 ave 732972 max 732972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732972 Ave neighs/atom = 183.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.568480632961, Press = -6.50540473190625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14588.349 -14588.349 -14718.394 -14718.394 251.58115 251.58115 71166.358 71166.358 100.466 100.466 7000 -14593.536 -14593.536 -14722.366 -14722.366 249.23086 249.23086 71090.551 71090.551 966.64017 966.64017 Loop time of 63.9467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.351 ns/day, 17.763 hours/ns, 15.638 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.48 | 63.48 | 63.48 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11332 | 0.11332 | 0.11332 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31165 | 0.31165 | 0.31165 | 0.0 | 0.49 Other | | 0.0416 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733976 ave 733976 max 733976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733976 Ave neighs/atom = 183.494 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.958326558392, Press = 19.6928563041496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14593.536 -14593.536 -14722.366 -14722.366 249.23086 249.23086 71090.551 71090.551 966.64017 966.64017 8000 -14590.663 -14590.663 -14720.371 -14720.371 250.93042 250.93042 71174.351 71174.351 -80.1706 -80.1706 Loop time of 62.2431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.388 ns/day, 17.290 hours/ns, 16.066 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.678 | 61.678 | 61.678 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15316 | 0.15316 | 0.15316 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3508 | 0.3508 | 0.3508 | 0.0 | 0.56 Other | | 0.06124 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734710 ave 734710 max 734710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734710 Ave neighs/atom = 183.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.188447692724, Press = 12.3206418702553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14590.663 -14590.663 -14720.371 -14720.371 250.93042 250.93042 71174.351 71174.351 -80.1706 -80.1706 9000 -14586.947 -14586.947 -14720.324 -14720.324 258.02796 258.02796 71233.475 71233.475 -954.44421 -954.44421 Loop time of 60.6635 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.851 hours/ns, 16.484 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.049 | 60.049 | 60.049 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18314 | 0.18314 | 0.18314 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3703 | 0.3703 | 0.3703 | 0.0 | 0.61 Other | | 0.06132 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733906 ave 733906 max 733906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733906 Ave neighs/atom = 183.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.37884685208, Press = 3.32504094064623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14586.947 -14586.947 -14720.324 -14720.324 258.02796 258.02796 71233.475 71233.475 -954.44421 -954.44421 10000 -14591.329 -14591.329 -14719.857 -14719.857 248.64503 248.64503 71084.283 71084.283 1199.6188 1199.6188 Loop time of 69.4004 on 1 procs for 1000 steps with 4000 atoms Performance: 1.245 ns/day, 19.278 hours/ns, 14.409 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.752 | 68.752 | 68.752 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073604 | 0.073604 | 0.073604 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47328 | 0.47328 | 0.47328 | 0.0 | 0.68 Other | | 0.1015 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732986 ave 732986 max 732986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732986 Ave neighs/atom = 183.246 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.665798320189, Press = 3.6148948333854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14591.329 -14591.329 -14719.857 -14719.857 248.64503 248.64503 71084.283 71084.283 1199.6188 1199.6188 11000 -14587.784 -14587.784 -14720.641 -14720.641 257.02185 257.02185 71188.421 71188.421 -339.09774 -339.09774 Loop time of 64.3577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.342 ns/day, 17.877 hours/ns, 15.538 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.697 | 63.697 | 63.697 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1748 | 0.1748 | 0.1748 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42388 | 0.42388 | 0.42388 | 0.0 | 0.66 Other | | 0.06226 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734732 ave 734732 max 734732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734732 Ave neighs/atom = 183.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.640033113239, Press = 8.83875230442563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14587.784 -14587.784 -14720.641 -14720.641 257.02185 257.02185 71188.421 71188.421 -339.09774 -339.09774 12000 -14590.599 -14590.599 -14720.393 -14720.393 251.09467 251.09467 71237.295 71237.295 -1074.3444 -1074.3444 Loop time of 61.0324 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.953 hours/ns, 16.385 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.585 | 60.585 | 60.585 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11427 | 0.11427 | 0.11427 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31173 | 0.31173 | 0.31173 | 0.0 | 0.51 Other | | 0.02177 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733562 ave 733562 max 733562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733562 Ave neighs/atom = 183.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.650803284332, Press = -0.275807670785681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14590.599 -14590.599 -14720.393 -14720.393 251.09467 251.09467 71237.295 71237.295 -1074.3444 -1074.3444 13000 -14588.254 -14588.254 -14720.09 -14720.09 255.04386 255.04386 71100.269 71100.269 970.32947 970.32947 Loop time of 73.052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.183 ns/day, 20.292 hours/ns, 13.689 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.342 | 72.342 | 72.342 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15457 | 0.15457 | 0.15457 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53354 | 0.53354 | 0.53354 | 0.0 | 0.73 Other | | 0.02207 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733402 ave 733402 max 733402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733402 Ave neighs/atom = 183.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.549103904308, Press = 1.07060728211073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14588.254 -14588.254 -14720.09 -14720.09 255.04386 255.04386 71100.269 71100.269 970.32947 970.32947 14000 -14590.67 -14590.67 -14721.354 -14721.354 252.81787 252.81787 71174.548 71174.548 -208.99892 -208.99892 Loop time of 73.5712 on 1 procs for 1000 steps with 4000 atoms Performance: 1.174 ns/day, 20.436 hours/ns, 13.592 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.892 | 72.892 | 72.892 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094273 | 0.094273 | 0.094273 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52267 | 0.52267 | 0.52267 | 0.0 | 0.71 Other | | 0.06214 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734546 ave 734546 max 734546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734546 Ave neighs/atom = 183.637 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.3965580707, Press = 4.34961443092955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14590.67 -14590.67 -14721.354 -14721.354 252.81787 252.81787 71174.548 71174.548 -208.99892 -208.99892 15000 -14591.578 -14591.578 -14719.542 -14719.542 247.55647 247.55647 71187.769 71187.769 -334.9116 -334.9116 Loop time of 75.318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.922 hours/ns, 13.277 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.768 | 74.768 | 74.768 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15529 | 0.15529 | 0.15529 | 0.0 | 0.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3428 | 0.3428 | 0.3428 | 0.0 | 0.46 Other | | 0.0522 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733898 ave 733898 max 733898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733898 Ave neighs/atom = 183.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.258956118018, Press = 1.73908449471471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14591.578 -14591.578 -14719.542 -14719.542 247.55647 247.55647 71187.769 71187.769 -334.9116 -334.9116 16000 -14589.317 -14589.317 -14722.003 -14722.003 256.69115 256.69115 71144.042 71144.042 221.14822 221.14822 Loop time of 67.9028 on 1 procs for 1000 steps with 4000 atoms Performance: 1.272 ns/day, 18.862 hours/ns, 14.727 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.355 | 67.355 | 67.355 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11424 | 0.11424 | 0.11424 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41154 | 0.41154 | 0.41154 | 0.0 | 0.61 Other | | 0.02225 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733676 ave 733676 max 733676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733676 Ave neighs/atom = 183.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.336599666187, Press = 0.313850801669097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14589.317 -14589.317 -14722.003 -14722.003 256.69115 256.69115 71144.042 71144.042 221.14822 221.14822 17000 -14587.569 -14587.569 -14721.543 -14721.543 259.18175 259.18175 71080.289 71080.289 1202.0929 1202.0929 Loop time of 64.684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.336 ns/day, 17.968 hours/ns, 15.460 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.142 | 64.142 | 64.142 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12541 | 0.12541 | 0.12541 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.33382 | 0.33382 | 0.33382 | 0.0 | 0.52 Other | | 0.0823 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733978 ave 733978 max 733978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733978 Ave neighs/atom = 183.494 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.386483769729, Press = 5.08328853739926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14587.569 -14587.569 -14721.543 -14721.543 259.18175 259.18175 71080.289 71080.289 1202.0929 1202.0929 18000 -14589.425 -14589.425 -14718.582 -14718.582 249.86222 249.86222 71270.826 71270.826 -1407.4035 -1407.4035 Loop time of 62.7675 on 1 procs for 1000 steps with 4000 atoms Performance: 1.377 ns/day, 17.435 hours/ns, 15.932 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.268 | 62.268 | 62.268 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11495 | 0.11495 | 0.11495 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34247 | 0.34247 | 0.34247 | 0.0 | 0.55 Other | | 0.04202 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734604 ave 734604 max 734604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734604 Ave neighs/atom = 183.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.485164352987, Press = 3.35120126731372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14589.425 -14589.425 -14718.582 -14718.582 249.86222 249.86222 71270.826 71270.826 -1407.4035 -1407.4035 19000 -14589.899 -14589.899 -14719.713 -14719.713 251.13356 251.13356 71182.058 71182.058 -188.27475 -188.27475 Loop time of 62.5937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.380 ns/day, 17.387 hours/ns, 15.976 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.062 | 62.062 | 62.062 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095305 | 0.095305 | 0.095305 | 0.0 | 0.15 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.41364 | 0.41364 | 0.41364 | 0.0 | 0.66 Other | | 0.02242 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732740 ave 732740 max 732740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732740 Ave neighs/atom = 183.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.424415427119, Press = -0.241639471703083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14589.899 -14589.899 -14719.713 -14719.713 251.13356 251.13356 71182.058 71182.058 -188.27475 -188.27475 20000 -14592.735 -14592.735 -14722.745 -14722.745 251.5131 251.5131 71113.719 71113.719 592.65476 592.65476 Loop time of 55.4982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.416 hours/ns, 18.019 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.03 | 55.03 | 55.03 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094673 | 0.094673 | 0.094673 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.35123 | 0.35123 | 0.35123 | 0.0 | 0.63 Other | | 0.02182 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733776 ave 733776 max 733776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733776 Ave neighs/atom = 183.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.475382625914, Press = 1.92550174627323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14592.735 -14592.735 -14722.745 -14722.745 251.5131 251.5131 71113.719 71113.719 592.65476 592.65476 21000 -14589.481 -14589.481 -14720.023 -14720.023 252.5428 252.5428 71187.904 71187.904 -340.71693 -340.71693 Loop time of 54.4213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.117 hours/ns, 18.375 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.013 | 54.013 | 54.013 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074695 | 0.074695 | 0.074695 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2921 | 0.2921 | 0.2921 | 0.0 | 0.54 Other | | 0.04188 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734230 ave 734230 max 734230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734230 Ave neighs/atom = 183.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.466514088279, Press = 2.59807890735542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14589.481 -14589.481 -14720.023 -14720.023 252.5428 252.5428 71187.904 71187.904 -340.71693 -340.71693 22000 -14587.592 -14587.592 -14721.403 -14721.403 258.86691 258.86691 71198.654 71198.654 -438.60672 -438.60672 Loop time of 55.5128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.556 ns/day, 15.420 hours/ns, 18.014 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.891 | 54.891 | 54.891 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15474 | 0.15474 | 0.15474 | 0.0 | 0.28 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.42537 | 0.42537 | 0.42537 | 0.0 | 0.77 Other | | 0.04203 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734048 ave 734048 max 734048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734048 Ave neighs/atom = 183.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.503924846608, Press = -0.0652577965701829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14587.592 -14587.592 -14721.403 -14721.403 258.86691 258.86691 71198.654 71198.654 -438.60672 -438.60672 23000 -14588.662 -14588.662 -14723.259 -14723.259 260.38681 260.38681 71051.429 71051.429 1539.3426 1539.3426 Loop time of 53.8574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.604 ns/day, 14.960 hours/ns, 18.568 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.451 | 53.451 | 53.451 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053953 | 0.053953 | 0.053953 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31085 | 0.31085 | 0.31085 | 0.0 | 0.58 Other | | 0.04188 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733338 ave 733338 max 733338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733338 Ave neighs/atom = 183.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.498043393378, Press = 1.22157560203566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14588.662 -14588.662 -14723.259 -14723.259 260.38681 260.38681 71051.429 71051.429 1539.3426 1539.3426 24000 -14594.101 -14594.101 -14725.743 -14725.743 254.67011 254.67011 71135.354 71135.354 217.45895 217.45895 Loop time of 49.2951 on 1 procs for 1000 steps with 4000 atoms Performance: 1.753 ns/day, 13.693 hours/ns, 20.286 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.886 | 48.886 | 48.886 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074768 | 0.074768 | 0.074768 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31278 | 0.31278 | 0.31278 | 0.0 | 0.63 Other | | 0.02186 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734804 ave 734804 max 734804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734804 Ave neighs/atom = 183.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.452369675807, Press = 3.38599973271472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14594.101 -14594.101 -14725.743 -14725.743 254.67011 254.67011 71135.354 71135.354 217.45895 217.45895 25000 -14591.847 -14591.847 -14721.991 -14721.991 251.77354 251.77354 71243.484 71243.484 -1287.24 -1287.24 Loop time of 52.0419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.660 ns/day, 14.456 hours/ns, 19.215 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.592 | 51.592 | 51.592 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094591 | 0.094591 | 0.094591 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33334 | 0.33334 | 0.33334 | 0.0 | 0.64 Other | | 0.022 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733888 ave 733888 max 733888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733888 Ave neighs/atom = 183.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.439782331359, Press = 1.14118621006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14591.847 -14591.847 -14721.991 -14721.991 251.77354 251.77354 71243.484 71243.484 -1287.24 -1287.24 26000 -14590.717 -14590.717 -14721.034 -14721.034 252.10762 252.10762 71137.801 71137.801 344.66892 344.66892 Loop time of 59.2138 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.448 hours/ns, 16.888 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.618 | 58.618 | 58.618 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073986 | 0.073986 | 0.073986 | 0.0 | 0.12 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46054 | 0.46054 | 0.46054 | 0.0 | 0.78 Other | | 0.06165 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733018 ave 733018 max 733018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733018 Ave neighs/atom = 183.255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.478230048216, Press = 0.301522480556774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14590.717 -14590.717 -14721.034 -14721.034 252.10762 252.10762 71137.801 71137.801 344.66892 344.66892 27000 -14590.176 -14590.176 -14722.798 -14722.798 256.56615 256.56615 71150.602 71150.602 79.053863 79.053863 Loop time of 64.6676 on 1 procs for 1000 steps with 4000 atoms Performance: 1.336 ns/day, 17.963 hours/ns, 15.464 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.17 | 64.17 | 64.17 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11368 | 0.11368 | 0.11368 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26964 | 0.26964 | 0.26964 | 0.0 | 0.42 Other | | 0.1142 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734304 ave 734304 max 734304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734304 Ave neighs/atom = 183.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.469806310164, Press = 1.64689361506962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14590.176 -14590.176 -14722.798 -14722.798 256.56615 256.56615 71150.602 71150.602 79.053863 79.053863 28000 -14593.24 -14593.24 -14723.721 -14723.721 252.42473 252.42473 71184.452 71184.452 -425.23931 -425.23931 Loop time of 63.006 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.502 hours/ns, 15.872 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.36 | 62.36 | 62.36 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15408 | 0.15408 | 0.15408 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45058 | 0.45058 | 0.45058 | 0.0 | 0.72 Other | | 0.0415 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734032 ave 734032 max 734032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734032 Ave neighs/atom = 183.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.440946975528, Press = 0.719687716728525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14593.24 -14593.24 -14723.721 -14723.721 252.42473 252.42473 71184.452 71184.452 -425.23931 -425.23931 29000 -14588.519 -14588.519 -14719.784 -14719.784 253.94037 253.94037 71082.012 71082.012 1243.7297 1243.7297 Loop time of 69.4112 on 1 procs for 1000 steps with 4000 atoms Performance: 1.245 ns/day, 19.281 hours/ns, 14.407 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.851 | 68.851 | 68.851 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13376 | 0.13376 | 0.13376 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36537 | 0.36537 | 0.36537 | 0.0 | 0.53 Other | | 0.06114 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733412 ave 733412 max 733412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733412 Ave neighs/atom = 183.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.458627876744, Press = 0.127615362145858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14588.519 -14588.519 -14719.784 -14719.784 253.94037 253.94037 71082.012 71082.012 1243.7297 1243.7297 30000 -14589.887 -14589.887 -14719.652 -14719.652 251.03744 251.03744 71135.618 71135.618 465.63372 465.63372 Loop time of 67.0793 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.633 hours/ns, 14.908 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.499 | 66.499 | 66.499 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11314 | 0.11314 | 0.11314 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42602 | 0.42602 | 0.42602 | 0.0 | 0.64 Other | | 0.04119 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734904 ave 734904 max 734904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734904 Ave neighs/atom = 183.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.465993525012, Press = 2.32414618715813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14589.887 -14589.887 -14719.652 -14719.652 251.03744 251.03744 71135.618 71135.618 465.63372 465.63372 31000 -14589.005 -14589.005 -14719.934 -14719.934 253.29157 253.29157 71219.051 71219.051 -722.12981 -722.12981 Loop time of 64.7736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.334 ns/day, 17.993 hours/ns, 15.438 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.243 | 64.243 | 64.243 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20387 | 0.20387 | 0.20387 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30545 | 0.30545 | 0.30545 | 0.0 | 0.47 Other | | 0.02099 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734526 ave 734526 max 734526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734526 Ave neighs/atom = 183.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.503308766924, Press = 1.05792015424651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14589.005 -14589.005 -14719.934 -14719.934 253.29157 253.29157 71219.051 71219.051 -722.12981 -722.12981 32000 -14585.9 -14585.9 -14719.044 -14719.044 257.57688 257.57688 71188.803 71188.803 -258.90099 -258.90099 Loop time of 64.4574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.905 hours/ns, 15.514 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.876 | 63.876 | 63.876 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12689 | 0.12689 | 0.12689 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40398 | 0.40398 | 0.40398 | 0.0 | 0.63 Other | | 0.051 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733168 ave 733168 max 733168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733168 Ave neighs/atom = 183.292 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.483811649388, Press = 0.58140441842153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14585.9 -14585.9 -14719.044 -14719.044 257.57688 257.57688 71188.803 71188.803 -258.90099 -258.90099 33000 -14591.393 -14591.393 -14721.123 -14721.123 250.96991 250.96991 71120.055 71120.055 644.88062 644.88062 Loop time of 56.5851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.527 ns/day, 15.718 hours/ns, 17.673 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.217 | 56.217 | 56.217 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11293 | 0.11293 | 0.11293 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23443 | 0.23443 | 0.23443 | 0.0 | 0.41 Other | | 0.02094 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733616 ave 733616 max 733616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733616 Ave neighs/atom = 183.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.521082358364, Press = 0.918855446118853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14591.393 -14591.393 -14721.123 -14721.123 250.96991 250.96991 71120.055 71120.055 644.88062 644.88062 34000 -14585.717 -14585.717 -14717.139 -14717.139 254.24405 254.24405 71175.259 71175.259 6.3241431 6.3241431 Loop time of 55.6495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.553 ns/day, 15.458 hours/ns, 17.970 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.002 | 55.002 | 55.002 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21306 | 0.21306 | 0.21306 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39341 | 0.39341 | 0.39341 | 0.0 | 0.71 Other | | 0.04104 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734444 ave 734444 max 734444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734444 Ave neighs/atom = 183.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.55526912621, Press = 0.981240702972132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14585.717 -14585.717 -14717.139 -14717.139 254.24405 254.24405 71175.259 71175.259 6.3241431 6.3241431 35000 -14592.058 -14592.058 -14722.128 -14722.128 251.62898 251.62898 71117.627 71117.627 546.53006 546.53006 Loop time of 54.5216 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.145 hours/ns, 18.341 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.052 | 54.052 | 54.052 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11298 | 0.11298 | 0.11298 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28261 | 0.28261 | 0.28261 | 0.0 | 0.52 Other | | 0.07377 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733948 ave 733948 max 733948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733948 Ave neighs/atom = 183.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.558247511941, Press = 0.837254977516504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14592.058 -14592.058 -14722.128 -14722.128 251.62898 251.62898 71117.627 71117.627 546.53006 546.53006 36000 -14587.26 -14587.26 -14719.227 -14719.227 255.29984 255.29984 71176.712 71176.712 -89.359862 -89.359862 Loop time of 65.691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.247 hours/ns, 15.223 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.128 | 65.128 | 65.128 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10149 | 0.10149 | 0.10149 | 0.0 | 0.15 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.38079 | 0.38079 | 0.38079 | 0.0 | 0.58 Other | | 0.08072 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734448 ave 734448 max 734448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734448 Ave neighs/atom = 183.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.567842673296, Press = 1.05767336608401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -14587.26 -14587.26 -14719.227 -14719.227 255.29984 255.29984 71176.712 71176.712 -89.359862 -89.359862 37000 -14592.119 -14592.119 -14721.758 -14721.758 250.7956 250.7956 71171.612 71171.612 -210.45798 -210.45798 Loop time of 59.3887 on 1 procs for 1000 steps with 4000 atoms Performance: 1.455 ns/day, 16.497 hours/ns, 16.838 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.857 | 58.857 | 58.857 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15169 | 0.15169 | 0.15169 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33962 | 0.33962 | 0.33962 | 0.0 | 0.57 Other | | 0.03994 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733698 ave 733698 max 733698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733698 Ave neighs/atom = 183.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.586300911154, Press = 0.391851982260951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -14592.119 -14592.119 -14721.758 -14721.758 250.7956 250.7956 71171.612 71171.612 -210.45798 -210.45798 38000 -14587.003 -14587.003 -14718.468 -14718.468 254.32672 254.32672 71115.801 71115.801 805.94217 805.94217 Loop time of 61.4711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.075 hours/ns, 16.268 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.895 | 60.895 | 60.895 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12617 | 0.12617 | 0.12617 | 0.0 | 0.21 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.42966 | 0.42966 | 0.42966 | 0.0 | 0.70 Other | | 0.02057 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733734 ave 733734 max 733734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733734 Ave neighs/atom = 183.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.606437639814, Press = 1.22345620779109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -14587.003 -14587.003 -14718.468 -14718.468 254.32672 254.32672 71115.801 71115.801 805.94217 805.94217 39000 -14592.877 -14592.877 -14721.428 -14721.428 248.69063 248.69063 71215.148 71215.148 -818.56704 -818.56704 Loop time of 62.5717 on 1 procs for 1000 steps with 4000 atoms Performance: 1.381 ns/day, 17.381 hours/ns, 15.982 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.952 | 61.952 | 61.952 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15069 | 0.15069 | 0.15069 | 0.0 | 0.24 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.35865 | 0.35865 | 0.35865 | 0.0 | 0.57 Other | | 0.1105 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734854 ave 734854 max 734854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734854 Ave neighs/atom = 183.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.617604697917, Press = 0.706130089786947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -14592.877 -14592.877 -14721.428 -14721.428 248.69063 248.69063 71215.148 71215.148 -818.56704 -818.56704 40000 -14590.883 -14590.883 -14723.082 -14723.082 255.7471 255.7471 71157.381 71157.381 -59.292285 -59.292285 Loop time of 61.4781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.077 hours/ns, 16.266 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.88 | 60.88 | 60.88 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081607 | 0.081607 | 0.081607 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45643 | 0.45643 | 0.45643 | 0.0 | 0.74 Other | | 0.06051 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733486 ave 733486 max 733486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733486 Ave neighs/atom = 183.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.614037088411, Press = 0.02287216392941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -14590.883 -14590.883 -14723.082 -14723.082 255.7471 255.7471 71157.381 71157.381 -59.292285 -59.292285 41000 -14592.337 -14592.337 -14721.71 -14721.71 250.27952 250.27952 71082.471 71082.471 1141.5947 1141.5947 Loop time of 65.119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.327 ns/day, 18.089 hours/ns, 15.357 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.646 | 64.646 | 64.646 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070555 | 0.070555 | 0.070555 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35938 | 0.35938 | 0.35938 | 0.0 | 0.55 Other | | 0.04344 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733714 ave 733714 max 733714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733714 Ave neighs/atom = 183.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.602368112976, Press = 1.02125648682176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -14592.337 -14592.337 -14721.71 -14721.71 250.27952 250.27952 71082.471 71082.471 1141.5947 1141.5947 42000 -14590.008 -14590.008 -14720.084 -14720.084 251.6413 251.6413 71279.802 71279.802 -1691.2365 -1691.2365 Loop time of 67.0304 on 1 procs for 1000 steps with 4000 atoms Performance: 1.289 ns/day, 18.620 hours/ns, 14.919 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.391 | 66.391 | 66.391 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1308 | 0.1308 | 0.1308 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42813 | 0.42813 | 0.42813 | 0.0 | 0.64 Other | | 0.08037 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734852 ave 734852 max 734852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734852 Ave neighs/atom = 183.713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.569601151332, Press = 1.46393987873445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -14590.008 -14590.008 -14720.084 -14720.084 251.6413 251.6413 71279.802 71279.802 -1691.2365 -1691.2365 43000 -14591.096 -14591.096 -14721.171 -14721.171 251.63808 251.63808 71163.247 71163.247 -15.233402 -15.233402 Loop time of 65.5929 on 1 procs for 1000 steps with 4000 atoms Performance: 1.317 ns/day, 18.220 hours/ns, 15.246 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.025 | 65.025 | 65.025 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11055 | 0.11055 | 0.11055 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39703 | 0.39703 | 0.39703 | 0.0 | 0.61 Other | | 0.06033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732962 ave 732962 max 732962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732962 Ave neighs/atom = 183.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.58324637443, Press = -0.14939645435338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -14591.096 -14591.096 -14721.171 -14721.171 251.63808 251.63808 71163.247 71163.247 -15.233402 -15.233402 44000 -14586.182 -14586.182 -14719.12 -14719.12 257.17724 257.17724 71123.652 71123.652 704.16276 704.16276 Loop time of 63.4517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.625 hours/ns, 15.760 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.893 | 62.893 | 62.893 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18056 | 0.18056 | 0.18056 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35808 | 0.35808 | 0.35808 | 0.0 | 0.56 Other | | 0.02019 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733908 ave 733908 max 733908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733908 Ave neighs/atom = 183.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.573652074558, Press = 0.847221700742473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -14586.182 -14586.182 -14719.12 -14719.12 257.17724 257.17724 71123.652 71123.652 704.16276 704.16276 45000 -14591.3 -14591.3 -14722.684 -14722.684 254.17122 254.17122 71175.585 71175.585 -274.09127 -274.09127 Loop time of 72.1219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.198 ns/day, 20.034 hours/ns, 13.865 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.572 | 71.572 | 71.572 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13095 | 0.13095 | 0.13095 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37882 | 0.37882 | 0.37882 | 0.0 | 0.53 Other | | 0.04043 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734508 ave 734508 max 734508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734508 Ave neighs/atom = 183.627 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.579444847267, Press = 0.855201533130169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -14591.3 -14591.3 -14722.684 -14722.684 254.17122 254.17122 71175.585 71175.585 -274.09127 -274.09127 46000 -14586.475 -14586.475 -14721.803 -14721.803 261.80138 261.80138 71189.571 71189.571 -362.87529 -362.87529 Loop time of 78.0904 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.692 hours/ns, 12.806 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.621 | 77.621 | 77.621 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13074 | 0.13074 | 0.13074 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31818 | 0.31818 | 0.31818 | 0.0 | 0.41 Other | | 0.02017 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733576 ave 733576 max 733576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733576 Ave neighs/atom = 183.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.604275543652, Press = 0.172848181664555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -14586.475 -14586.475 -14721.803 -14721.803 261.80138 261.80138 71189.571 71189.571 -362.87529 -362.87529 47000 -14591.877 -14591.877 -14721.806 -14721.806 251.3572 251.3572 71021.763 71021.763 1987.8975 1987.8975 Loop time of 77.4807 on 1 procs for 1000 steps with 4000 atoms Performance: 1.115 ns/day, 21.522 hours/ns, 12.906 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.951 | 76.951 | 76.951 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11039 | 0.11039 | 0.11039 | 0.0 | 0.14 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.35828 | 0.35828 | 0.35828 | 0.0 | 0.46 Other | | 0.06059 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733402 ave 733402 max 733402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733402 Ave neighs/atom = 183.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.622053609181, Press = 1.09102265000936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -14591.877 -14591.877 -14721.806 -14721.806 251.3572 251.3572 71021.763 71021.763 1987.8975 1987.8975 48000 -14589.452 -14589.452 -14722.366 -14722.366 257.12997 257.12997 71216.577 71216.577 -748.84262 -748.84262 Loop time of 77.8324 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.620 hours/ns, 12.848 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.001 | 77.001 | 77.001 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13089 | 0.13089 | 0.13089 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.65992 | 0.65992 | 0.65992 | 0.0 | 0.85 Other | | 0.04055 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735302 ave 735302 max 735302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735302 Ave neighs/atom = 183.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.628802684865, Press = 1.35316903452849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -14589.452 -14589.452 -14722.366 -14722.366 257.12997 257.12997 71216.577 71216.577 -748.84262 -748.84262 49000 -14590.659 -14590.659 -14721.059 -14721.059 252.26835 252.26835 71212.986 71212.986 -735.77861 -735.77861 Loop time of 75.2503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.148 ns/day, 20.903 hours/ns, 13.289 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.759 | 74.759 | 74.759 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13175 | 0.13175 | 0.13175 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31881 | 0.31881 | 0.31881 | 0.0 | 0.42 Other | | 0.04053 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732676 ave 732676 max 732676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732676 Ave neighs/atom = 183.169 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.607618072503, Press = 0.0759000134208538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -14590.659 -14590.659 -14721.059 -14721.059 252.26835 252.26835 71212.986 71212.986 -735.77861 -735.77861 50000 -14592.063 -14592.063 -14722.187 -14722.187 251.73355 251.73355 71092.358 71092.358 928.56017 928.56017 Loop time of 73.394 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.387 hours/ns, 13.625 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.803 | 72.803 | 72.803 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19111 | 0.19111 | 0.19111 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33899 | 0.33899 | 0.33899 | 0.0 | 0.46 Other | | 0.06066 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733262 ave 733262 max 733262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733262 Ave neighs/atom = 183.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.575113955906, Press = 0.401816352501973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -14592.063 -14592.063 -14722.187 -14722.187 251.73355 251.73355 71092.358 71092.358 928.56017 928.56017 51000 -14587.872 -14587.872 -14720.481 -14720.481 256.54102 256.54102 71158.53 71158.53 74.228687 74.228687 Loop time of 70.9152 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.699 hours/ns, 14.101 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.244 | 70.244 | 70.244 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18957 | 0.18957 | 0.18957 | 0.0 | 0.27 Output | 0.020068 | 0.020068 | 0.020068 | 0.0 | 0.03 Modify | 0.40103 | 0.40103 | 0.40103 | 0.0 | 0.57 Other | | 0.06047 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734660 ave 734660 max 734660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734660 Ave neighs/atom = 183.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.54177677785, Press = 0.890826031977408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -14587.872 -14587.872 -14720.481 -14720.481 256.54102 256.54102 71158.53 71158.53 74.228687 74.228687 52000 -14591.405 -14591.405 -14722.178 -14722.178 252.99062 252.99062 71234.292 71234.292 -1126.128 -1126.128 Loop time of 72.4292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.193 ns/day, 20.119 hours/ns, 13.807 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.78 | 71.78 | 71.78 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11076 | 0.11076 | 0.11076 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42557 | 0.42557 | 0.42557 | 0.0 | 0.59 Other | | 0.1127 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733756 ave 733756 max 733756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733756 Ave neighs/atom = 183.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.526012937966, Press = 0.532057034768187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -14591.405 -14591.405 -14722.178 -14722.178 252.99062 252.99062 71234.292 71234.292 -1126.128 -1126.128 53000 -14590.445 -14590.445 -14724.547 -14724.547 259.43069 259.43069 71150.101 71150.101 -31.385897 -31.385897 Loop time of 69.7136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.239 ns/day, 19.365 hours/ns, 14.344 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.101 | 69.101 | 69.101 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11106 | 0.11106 | 0.11106 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45136 | 0.45136 | 0.45136 | 0.0 | 0.65 Other | | 0.05045 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732842 ave 732842 max 732842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732842 Ave neighs/atom = 183.21 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.506673160688, Press = -0.0548047300683478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -14590.445 -14590.445 -14724.547 -14724.547 259.43069 259.43069 71150.101 71150.101 -31.385897 -31.385897 54000 -14593.254 -14593.254 -14725.328 -14725.328 255.5058 255.5058 71103.602 71103.602 589.63037 589.63037 Loop time of 66.8845 on 1 procs for 1000 steps with 4000 atoms Performance: 1.292 ns/day, 18.579 hours/ns, 14.951 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.193 | 66.193 | 66.193 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20123 | 0.20123 | 0.20123 | 0.0 | 0.30 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.44952 | 0.44952 | 0.44952 | 0.0 | 0.67 Other | | 0.04039 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734018 ave 734018 max 734018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734018 Ave neighs/atom = 183.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.491024969697, Press = 0.726384477552543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -14593.254 -14593.254 -14725.328 -14725.328 255.5058 255.5058 71103.602 71103.602 589.63037 589.63037 55000 -14588.544 -14588.544 -14718.425 -14718.425 251.26417 251.26417 71175.807 71175.807 -62.153026 -62.153026 Loop time of 63.6579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.683 hours/ns, 15.709 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.015 | 63.015 | 63.015 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13051 | 0.13051 | 0.13051 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45194 | 0.45194 | 0.45194 | 0.0 | 0.71 Other | | 0.06051 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734586 ave 734586 max 734586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734586 Ave neighs/atom = 183.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.485664266353, Press = 1.04024303173849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -14588.544 -14588.544 -14718.425 -14718.425 251.26417 251.26417 71175.807 71175.807 -62.153026 -62.153026 56000 -14592.235 -14592.235 -14723.28 -14723.28 253.51581 253.51581 71246.446 71246.446 -1330.2199 -1330.2199 Loop time of 48.8131 on 1 procs for 1000 steps with 4000 atoms Performance: 1.770 ns/day, 13.559 hours/ns, 20.486 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.28 | 48.28 | 48.28 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13094 | 0.13094 | 0.13094 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38158 | 0.38158 | 0.38158 | 0.0 | 0.78 Other | | 0.02047 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733930 ave 733930 max 733930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733930 Ave neighs/atom = 183.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.50290795361, Press = 0.160064808041095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -14592.235 -14592.235 -14723.28 -14723.28 253.51581 253.51581 71246.446 71246.446 -1330.2199 -1330.2199 57000 -14591.786 -14591.786 -14723.354 -14723.354 254.52791 254.52791 71094.45 71094.45 872.11158 872.11158 Loop time of 50.9475 on 1 procs for 1000 steps with 4000 atoms Performance: 1.696 ns/day, 14.152 hours/ns, 19.628 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.518 | 50.518 | 50.518 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050267 | 0.050267 | 0.050267 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35873 | 0.35873 | 0.35873 | 0.0 | 0.70 Other | | 0.02041 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732658 ave 732658 max 732658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732658 Ave neighs/atom = 183.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.516336142603, Press = -0.100846537137258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -14591.786 -14591.786 -14723.354 -14723.354 254.52791 254.52791 71094.45 71094.45 872.11158 872.11158 58000 -14586.153 -14586.153 -14718.943 -14718.943 256.89085 256.89085 71141.038 71141.038 510.54998 510.54998 Loop time of 50.7109 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.086 hours/ns, 19.720 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.04 | 50.04 | 50.04 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17121 | 0.17121 | 0.17121 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41873 | 0.41873 | 0.41873 | 0.0 | 0.83 Other | | 0.08059 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734618 ave 734618 max 734618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734618 Ave neighs/atom = 183.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.514311287384, Press = 0.766011307778366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -14586.153 -14586.153 -14718.943 -14718.943 256.89085 256.89085 71141.038 71141.038 510.54998 510.54998 59000 -14591.329 -14591.329 -14721.35 -14721.35 251.53462 251.53462 71193.437 71193.437 -532.1715 -532.1715 Loop time of 54.4496 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.125 hours/ns, 18.366 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.901 | 53.901 | 53.901 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10108 | 0.10108 | 0.10108 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42772 | 0.42772 | 0.42772 | 0.0 | 0.79 Other | | 0.02017 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734262 ave 734262 max 734262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734262 Ave neighs/atom = 183.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.526213443942, Press = 0.684834826030107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -14591.329 -14591.329 -14721.35 -14721.35 251.53462 251.53462 71193.437 71193.437 -532.1715 -532.1715 60000 -14584.359 -14584.359 -14717.936 -14717.936 258.41273 258.41273 71175.026 71175.026 51.34393 51.34393 Loop time of 57.4298 on 1 procs for 1000 steps with 4000 atoms Performance: 1.504 ns/day, 15.953 hours/ns, 17.413 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.958 | 56.958 | 56.958 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13317 | 0.13317 | 0.13317 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25826 | 0.25826 | 0.25826 | 0.0 | 0.45 Other | | 0.08069 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733346 ave 733346 max 733346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733346 Ave neighs/atom = 183.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.54157664515, Press = 0.0378150433666546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -14584.359 -14584.359 -14717.936 -14717.936 258.41273 258.41273 71175.026 71175.026 51.34393 51.34393 61000 -14591.376 -14591.376 -14722.327 -14722.327 253.33405 253.33405 71081.783 71081.783 1148.5533 1148.5533 Loop time of 53.2847 on 1 procs for 1000 steps with 4000 atoms Performance: 1.621 ns/day, 14.801 hours/ns, 18.767 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.754 | 52.754 | 52.754 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070723 | 0.070723 | 0.070723 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35907 | 0.35907 | 0.35907 | 0.0 | 0.67 Other | | 0.1005 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733590 ave 733590 max 733590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733590 Ave neighs/atom = 183.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.547745990132, Press = 0.716781190280156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -14591.376 -14591.376 -14722.327 -14722.327 253.33405 253.33405 71081.783 71081.783 1148.5533 1148.5533 62000 -14594.028 -14594.028 -14722.782 -14722.782 249.08209 249.08209 71161.442 71161.442 -100.68208 -100.68208 Loop time of 60.294 on 1 procs for 1000 steps with 4000 atoms Performance: 1.433 ns/day, 16.748 hours/ns, 16.585 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.663 | 59.663 | 59.663 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070955 | 0.070955 | 0.070955 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47907 | 0.47907 | 0.47907 | 0.0 | 0.79 Other | | 0.08078 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734934 ave 734934 max 734934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734934 Ave neighs/atom = 183.733 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.547459533564, Press = 0.630870258628357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -14594.028 -14594.028 -14722.782 -14722.782 249.08209 249.08209 71161.442 71161.442 -100.68208 -100.68208 63000 -14585.34 -14585.34 -14716.944 -14716.944 254.59726 254.59726 71198.957 71198.957 -265.62494 -265.62494 Loop time of 59.8904 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.636 hours/ns, 16.697 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.258 | 59.258 | 59.258 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13143 | 0.13143 | 0.13143 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43012 | 0.43012 | 0.43012 | 0.0 | 0.72 Other | | 0.07071 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733558 ave 733558 max 733558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733558 Ave neighs/atom = 183.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.553521590859, Press = 0.460897967526343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -14585.34 -14585.34 -14716.944 -14716.944 254.59726 254.59726 71198.957 71198.957 -265.62494 -265.62494 64000 -14590.054 -14590.054 -14720.892 -14720.892 253.1152 253.1152 71151.019 71151.019 171.25033 171.25033 Loop time of 59.8658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.629 hours/ns, 16.704 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.302 | 59.302 | 59.302 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091042 | 0.091042 | 0.091042 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41174 | 0.41174 | 0.41174 | 0.0 | 0.69 Other | | 0.06116 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733700 ave 733700 max 733700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733700 Ave neighs/atom = 183.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.548593386936, Press = 0.446059307272551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -14590.054 -14590.054 -14720.892 -14720.892 253.1152 253.1152 71151.019 71151.019 171.25033 171.25033 65000 -14596.172 -14596.172 -14725.544 -14725.544 250.27823 250.27823 71126.201 71126.201 222.93767 222.93767 Loop time of 58.7786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.470 ns/day, 16.327 hours/ns, 17.013 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.242 | 58.242 | 58.242 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091598 | 0.091598 | 0.091598 | 0.0 | 0.16 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.35373 | 0.35373 | 0.35373 | 0.0 | 0.60 Other | | 0.09148 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734004 ave 734004 max 734004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734004 Ave neighs/atom = 183.501 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.530073607535, Press = 0.639449649497208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -14596.172 -14596.172 -14725.544 -14725.544 250.27823 250.27823 71126.201 71126.201 222.93767 222.93767 66000 -14590.448 -14590.448 -14718.829 -14718.829 248.36163 248.36163 71210.075 71210.075 -607.8843 -607.8843 Loop time of 58.8712 on 1 procs for 1000 steps with 4000 atoms Performance: 1.468 ns/day, 16.353 hours/ns, 16.986 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.28 | 58.28 | 58.28 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17132 | 0.17132 | 0.17132 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3997 | 0.3997 | 0.3997 | 0.0 | 0.68 Other | | 0.02058 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733984 ave 733984 max 733984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733984 Ave neighs/atom = 183.496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.517871265541, Press = 0.582421674177434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -14590.448 -14590.448 -14718.829 -14718.829 248.36163 248.36163 71210.075 71210.075 -607.8843 -607.8843 67000 -14592.907 -14592.907 -14721.838 -14721.838 249.42573 249.42573 71120.353 71120.353 504.30398 504.30398 Loop time of 59.4044 on 1 procs for 1000 steps with 4000 atoms Performance: 1.454 ns/day, 16.501 hours/ns, 16.834 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.958 | 58.958 | 58.958 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10589 | 0.10589 | 0.10589 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31965 | 0.31965 | 0.31965 | 0.0 | 0.54 Other | | 0.0206 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733480 ave 733480 max 733480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733480 Ave neighs/atom = 183.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.530049017855, Press = 0.00732167874820932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -14592.907 -14592.907 -14721.838 -14721.838 249.42573 249.42573 71120.353 71120.353 504.30398 504.30398 68000 -14593.876 -14593.876 -14720.245 -14720.245 244.46948 244.46948 71091.284 71091.284 928.57846 928.57846 Loop time of 60.5803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.426 ns/day, 16.828 hours/ns, 16.507 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.014 | 60.014 | 60.014 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18608 | 0.18608 | 0.18608 | 0.0 | 0.31 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.33988 | 0.33988 | 0.33988 | 0.0 | 0.56 Other | | 0.04063 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734538 ave 734538 max 734538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734538 Ave neighs/atom = 183.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.525186651155, Press = 0.734842219525391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -14593.876 -14593.876 -14720.245 -14720.245 244.46948 244.46948 71091.284 71091.284 928.57846 928.57846 69000 -14591.007 -14591.007 -14720.222 -14720.222 249.975 249.975 71205.397 71205.397 -594.85941 -594.85941 Loop time of 58.3241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.481 ns/day, 16.201 hours/ns, 17.146 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.953 | 57.953 | 57.953 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050973 | 0.050973 | 0.050973 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27919 | 0.27919 | 0.27919 | 0.0 | 0.48 Other | | 0.04066 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734986 ave 734986 max 734986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734986 Ave neighs/atom = 183.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.487213924372, Press = 0.635689648836207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -14591.007 -14591.007 -14720.222 -14720.222 249.975 249.975 71205.397 71205.397 -594.85941 -594.85941 70000 -14592.855 -14592.855 -14723.607 -14723.607 252.94977 252.94977 71177.579 71177.579 -465.71054 -465.71054 Loop time of 57.2377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.509 ns/day, 15.899 hours/ns, 17.471 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.523 | 56.523 | 56.523 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1143 | 0.1143 | 0.1143 | 0.0 | 0.20 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.54002 | 0.54002 | 0.54002 | 0.0 | 0.94 Other | | 0.06079 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733324 ave 733324 max 733324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733324 Ave neighs/atom = 183.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.476391122144, Press = 0.105947119146164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -14592.855 -14592.855 -14723.607 -14723.607 252.94977 252.94977 71177.579 71177.579 -465.71054 -465.71054 71000 -14589.511 -14589.511 -14721.193 -14721.193 254.74742 254.74742 71136.099 71136.099 459.45661 459.45661 Loop time of 56.3071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.534 ns/day, 15.641 hours/ns, 17.760 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.957 | 55.957 | 55.957 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07095 | 0.07095 | 0.07095 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23882 | 0.23882 | 0.23882 | 0.0 | 0.42 Other | | 0.04054 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733484 ave 733484 max 733484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733484 Ave neighs/atom = 183.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.458869409442, Press = 0.532660077055133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -14589.511 -14589.511 -14721.193 -14721.193 254.74742 254.74742 71136.099 71136.099 459.45661 459.45661 72000 -14589.105 -14589.105 -14720.407 -14720.407 254.01369 254.01369 71208.178 71208.178 -597.28844 -597.28844 Loop time of 54.6719 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.187 hours/ns, 18.291 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.088 | 54.088 | 54.088 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15128 | 0.15128 | 0.15128 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41171 | 0.41171 | 0.41171 | 0.0 | 0.75 Other | | 0.02084 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734010 ave 734010 max 734010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734010 Ave neighs/atom = 183.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.451416516643, Press = 0.604216434870538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -14589.105 -14589.105 -14720.407 -14720.407 254.01369 254.01369 71208.178 71208.178 -597.28844 -597.28844 73000 -14586.479 -14586.479 -14720.99 -14720.99 260.22225 260.22225 71164.954 71164.954 7.5803083 7.5803083 Loop time of 51.1027 on 1 procs for 1000 steps with 4000 atoms Performance: 1.691 ns/day, 14.195 hours/ns, 19.568 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.671 | 50.671 | 50.671 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051377 | 0.051377 | 0.051377 | 0.0 | 0.10 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.33932 | 0.33932 | 0.33932 | 0.0 | 0.66 Other | | 0.04065 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733216 ave 733216 max 733216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733216 Ave neighs/atom = 183.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.447731179374, Press = -0.0669920372342743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -14586.479 -14586.479 -14720.99 -14720.99 260.22225 260.22225 71164.954 71164.954 7.5803083 7.5803083 74000 -14591.719 -14591.719 -14722.784 -14722.784 253.5534 253.5534 70991.926 70991.926 2367.7087 2367.7087 Loop time of 56.779 on 1 procs for 1000 steps with 4000 atoms Performance: 1.522 ns/day, 15.772 hours/ns, 17.612 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.187 | 56.187 | 56.187 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11138 | 0.11138 | 0.11138 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44002 | 0.44002 | 0.44002 | 0.0 | 0.77 Other | | 0.04063 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734008 ave 734008 max 734008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734008 Ave neighs/atom = 183.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.466301634353, Press = 1.0172700081937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -14591.719 -14591.719 -14722.784 -14722.784 253.5534 253.5534 70991.926 70991.926 2367.7087 2367.7087 75000 -14590.525 -14590.525 -14721.146 -14721.146 252.69509 252.69509 71226.166 71226.166 -909.3423 -909.3423 Loop time of 70.3505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.228 ns/day, 19.542 hours/ns, 14.215 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.436 | 69.436 | 69.436 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19191 | 0.19191 | 0.19191 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.66103 | 0.66103 | 0.66103 | 0.0 | 0.94 Other | | 0.06101 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735526 ave 735526 max 735526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735526 Ave neighs/atom = 183.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.474824313131, Press = 0.615833989885987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -14590.525 -14590.525 -14721.146 -14721.146 252.69509 252.69509 71226.166 71226.166 -909.3423 -909.3423 76000 -14590.274 -14590.274 -14721.475 -14721.475 253.81837 253.81837 71195.457 71195.457 -536.39535 -536.39535 Loop time of 70.5857 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.607 hours/ns, 14.167 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.951 | 69.951 | 69.951 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13196 | 0.13196 | 0.13196 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4415 | 0.4415 | 0.4415 | 0.0 | 0.63 Other | | 0.06091 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733238 ave 733238 max 733238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733238 Ave neighs/atom = 183.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.479672216771, Press = 0.141762891552719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -14590.274 -14590.274 -14721.475 -14721.475 253.81837 253.81837 71195.457 71195.457 -536.39535 -536.39535 77000 -14590.936 -14590.936 -14723.865 -14723.865 257.16032 257.16032 71111.465 71111.465 564.54836 564.54836 Loop time of 69.8301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.237 ns/day, 19.397 hours/ns, 14.320 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.216 | 69.216 | 69.216 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15183 | 0.15183 | 0.15183 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38099 | 0.38099 | 0.38099 | 0.0 | 0.55 Other | | 0.08101 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733834 ave 733834 max 733834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733834 Ave neighs/atom = 183.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.469731724613, Press = 0.378401887093011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -14590.936 -14590.936 -14723.865 -14723.865 257.16032 257.16032 71111.465 71111.465 564.54836 564.54836 78000 -14588.375 -14588.375 -14719.239 -14719.239 253.16349 253.16349 71146.182 71146.182 385.61076 385.61076 Loop time of 69.8511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.237 ns/day, 19.403 hours/ns, 14.316 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.047 | 69.047 | 69.047 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15228 | 0.15228 | 0.15228 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.59027 | 0.59027 | 0.59027 | 0.0 | 0.85 Other | | 0.06103 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734444 ave 734444 max 734444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734444 Ave neighs/atom = 183.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.473626086891, Press = 0.724033255883641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -14588.375 -14588.375 -14719.239 -14719.239 253.16349 253.16349 71146.182 71146.182 385.61076 385.61076 79000 -14589.086 -14589.086 -14719.899 -14719.899 253.067 253.067 71219.4 71219.4 -732.23083 -732.23083 Loop time of 70.5771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.605 hours/ns, 14.169 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.77 | 69.77 | 69.77 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18239 | 0.18239 | 0.18239 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.58311 | 0.58311 | 0.58311 | 0.0 | 0.83 Other | | 0.04114 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734012 ave 734012 max 734012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734012 Ave neighs/atom = 183.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.475048416148, Press = 0.301068879126069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -14589.086 -14589.086 -14719.899 -14719.899 253.067 253.067 71219.4 71219.4 -732.23083 -732.23083 80000 -14593.468 -14593.468 -14722.056 -14722.056 248.76247 248.76247 71082.868 71082.868 1044.8683 1044.8683 Loop time of 70.0047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.234 ns/day, 19.446 hours/ns, 14.285 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.43 | 69.43 | 69.43 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13166 | 0.13166 | 0.13166 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3817 | 0.3817 | 0.3817 | 0.0 | 0.55 Other | | 0.0613 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732966 ave 732966 max 732966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732966 Ave neighs/atom = 183.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.486418862994, Press = 0.00064594995929449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -14593.468 -14593.468 -14722.056 -14722.056 248.76247 248.76247 71082.868 71082.868 1044.8683 1044.8683 81000 -14592.663 -14592.663 -14724.001 -14724.001 254.08265 254.08265 71112.264 71112.264 583.05434 583.05434 Loop time of 69.6284 on 1 procs for 1000 steps with 4000 atoms Performance: 1.241 ns/day, 19.341 hours/ns, 14.362 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.097 | 69.097 | 69.097 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14618 | 0.14618 | 0.14618 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32422 | 0.32422 | 0.32422 | 0.0 | 0.47 Other | | 0.06146 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734726 ave 734726 max 734726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734726 Ave neighs/atom = 183.681 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.481516225587, Press = 0.875155054809337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -14592.663 -14592.663 -14724.001 -14724.001 254.08265 254.08265 71112.264 71112.264 583.05434 583.05434 82000 -14594.549 -14594.549 -14723.632 -14723.632 249.71987 249.71987 71194.359 71194.359 -638.41004 -638.41004 Loop time of 71.4179 on 1 procs for 1000 steps with 4000 atoms Performance: 1.210 ns/day, 19.838 hours/ns, 14.002 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.739 | 70.739 | 70.739 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13245 | 0.13245 | 0.13245 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44138 | 0.44138 | 0.44138 | 0.0 | 0.62 Other | | 0.1056 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734446 ave 734446 max 734446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734446 Ave neighs/atom = 183.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.478512076449, Press = 0.409415097196271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -14594.549 -14594.549 -14723.632 -14723.632 249.71987 249.71987 71194.359 71194.359 -638.41004 -638.41004 83000 -14590.56 -14590.56 -14722.224 -14722.224 254.71207 254.71207 71142.771 71142.771 211.84368 211.84368 Loop time of 70.6788 on 1 procs for 1000 steps with 4000 atoms Performance: 1.222 ns/day, 19.633 hours/ns, 14.149 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.044 | 70.044 | 70.044 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14253 | 0.14253 | 0.14253 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47131 | 0.47131 | 0.47131 | 0.0 | 0.67 Other | | 0.02103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733430 ave 733430 max 733430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733430 Ave neighs/atom = 183.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.455257847866, Press = 0.351781448681308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -14590.56 -14590.56 -14722.224 -14722.224 254.71207 254.71207 71142.771 71142.771 211.84368 211.84368 84000 -14593.015 -14593.015 -14722.085 -14722.085 249.69478 249.69478 71150.393 71150.393 92.060892 92.060892 Loop time of 72.5409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.150 hours/ns, 13.785 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.794 | 71.794 | 71.794 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23277 | 0.23277 | 0.23277 | 0.0 | 0.32 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.47321 | 0.47321 | 0.47321 | 0.0 | 0.65 Other | | 0.0411 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734154 ave 734154 max 734154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734154 Ave neighs/atom = 183.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.447753698637, Press = 0.562139936931288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -14593.015 -14593.015 -14722.085 -14722.085 249.69478 249.69478 71150.393 71150.393 92.060892 92.060892 85000 -14590.398 -14590.398 -14719.602 -14719.602 249.95436 249.95436 71242.274 71242.274 -1098.6957 -1098.6957 Loop time of 75.7822 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.051 hours/ns, 13.196 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.177 | 75.177 | 75.177 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19256 | 0.19256 | 0.19256 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37201 | 0.37201 | 0.37201 | 0.0 | 0.49 Other | | 0.04098 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733936 ave 733936 max 733936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733936 Ave neighs/atom = 183.484 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.448301368032, Press = 0.22065889192874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -14590.398 -14590.398 -14719.602 -14719.602 249.95436 249.95436 71242.274 71242.274 -1098.6957 -1098.6957 86000 -14589.543 -14589.543 -14722.168 -14722.168 256.57173 256.57173 71114.646 71114.646 665.13369 665.13369 Loop time of 73.9887 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.552 hours/ns, 13.516 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.374 | 73.374 | 73.374 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11113 | 0.11113 | 0.11113 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40232 | 0.40232 | 0.40232 | 0.0 | 0.54 Other | | 0.1012 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733364 ave 733364 max 733364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733364 Ave neighs/atom = 183.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.446911200823, Press = 0.098037081204469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -14589.543 -14589.543 -14722.168 -14722.168 256.57173 256.57173 71114.646 71114.646 665.13369 665.13369 87000 -14590.641 -14590.641 -14723.548 -14723.548 257.11763 257.11763 71138.618 71138.618 174.67415 174.67415 Loop time of 74.623 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.729 hours/ns, 13.401 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.067 | 74.067 | 74.067 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13282 | 0.13282 | 0.13282 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34219 | 0.34219 | 0.34219 | 0.0 | 0.46 Other | | 0.08127 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734354 ave 734354 max 734354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734354 Ave neighs/atom = 183.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.454055805944, Press = 0.484719545641423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -14590.641 -14590.641 -14723.548 -14723.548 257.11763 257.11763 71138.618 71138.618 174.67415 174.67415 88000 -14589.571 -14589.571 -14721.262 -14721.262 254.76468 254.76468 71166.086 71166.086 -77.100905 -77.100905 Loop time of 74.5896 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.719 hours/ns, 13.407 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.876 | 73.876 | 73.876 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15297 | 0.15297 | 0.15297 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4821 | 0.4821 | 0.4821 | 0.0 | 0.65 Other | | 0.0785 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734216 ave 734216 max 734216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734216 Ave neighs/atom = 183.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.456734294247, Press = 0.356881283856871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -14589.571 -14589.571 -14721.262 -14721.262 254.76468 254.76468 71166.086 71166.086 -77.100905 -77.100905 89000 -14590.675 -14590.675 -14722.496 -14722.496 255.01719 255.01719 71226.189 71226.189 -1019.237 -1019.237 Loop time of 73.5132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.175 ns/day, 20.420 hours/ns, 13.603 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.855 | 72.855 | 72.855 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11235 | 0.11235 | 0.11235 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46456 | 0.46456 | 0.46456 | 0.0 | 0.63 Other | | 0.08123 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733996 ave 733996 max 733996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733996 Ave neighs/atom = 183.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.449824611383, Press = 0.363449371030597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -14590.675 -14590.675 -14722.496 -14722.496 255.01719 255.01719 71226.189 71226.189 -1019.237 -1019.237 90000 -14589.776 -14589.776 -14720.595 -14720.595 253.07662 253.07662 71182.363 71182.363 -274.69851 -274.69851 Loop time of 73.3431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.373 hours/ns, 13.635 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.762 | 72.762 | 72.762 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19253 | 0.19253 | 0.19253 | 0.0 | 0.26 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.32748 | 0.32748 | 0.32748 | 0.0 | 0.45 Other | | 0.0612 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732916 ave 732916 max 732916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732916 Ave neighs/atom = 183.229 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.447914984872, Press = -0.216154579399198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -14589.776 -14589.776 -14720.595 -14720.595 253.07662 253.07662 71182.363 71182.363 -274.69851 -274.69851 91000 -14594.323 -14594.323 -14724.117 -14724.117 251.09437 251.09437 71047.045 71047.045 1460.8174 1460.8174 Loop time of 73.0346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.183 ns/day, 20.287 hours/ns, 13.692 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.356 | 72.356 | 72.356 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11526 | 0.11526 | 0.11526 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52238 | 0.52238 | 0.52238 | 0.0 | 0.72 Other | | 0.04113 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733832 ave 733832 max 733832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733832 Ave neighs/atom = 183.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.425878652946, Press = 0.482646624740212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -14594.323 -14594.323 -14724.117 -14724.117 251.09437 251.09437 71047.045 71047.045 1460.8174 1460.8174 92000 -14589.08 -14589.08 -14719.26 -14719.26 251.84261 251.84261 71209.132 71209.132 -595.62728 -595.62728 Loop time of 72.2633 on 1 procs for 1000 steps with 4000 atoms Performance: 1.196 ns/day, 20.073 hours/ns, 13.838 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.698 | 71.698 | 71.698 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23258 | 0.23258 | 0.23258 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30148 | 0.30148 | 0.30148 | 0.0 | 0.42 Other | | 0.03083 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734934 ave 734934 max 734934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734934 Ave neighs/atom = 183.733 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.420227573256, Press = 0.53015472503652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -14589.08 -14589.08 -14719.26 -14719.26 251.84261 251.84261 71209.132 71209.132 -595.62728 -595.62728 93000 -14591.423 -14591.423 -14721.402 -14721.402 251.45196 251.45196 71190.422 71190.422 -453.41248 -453.41248 Loop time of 75.2064 on 1 procs for 1000 steps with 4000 atoms Performance: 1.149 ns/day, 20.891 hours/ns, 13.297 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.531 | 74.531 | 74.531 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1321 | 0.1321 | 0.1321 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52235 | 0.52235 | 0.52235 | 0.0 | 0.69 Other | | 0.02112 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733548 ave 733548 max 733548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733548 Ave neighs/atom = 183.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.401715064804, Press = 0.131880417548058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -14591.423 -14591.423 -14721.402 -14721.402 251.45196 251.45196 71190.422 71190.422 -453.41248 -453.41248 94000 -14588.654 -14588.654 -14722.352 -14722.352 258.64852 258.64852 71126.104 71126.104 476.1268 476.1268 Loop time of 70.8615 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.684 hours/ns, 14.112 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.303 | 70.303 | 70.303 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13561 | 0.13561 | 0.13561 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38143 | 0.38143 | 0.38143 | 0.0 | 0.54 Other | | 0.04139 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733582 ave 733582 max 733582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733582 Ave neighs/atom = 183.395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.391682858064, Press = 0.346132645427623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -14588.654 -14588.654 -14722.352 -14722.352 258.64852 258.64852 71126.104 71126.104 476.1268 476.1268 95000 -14589.439 -14589.439 -14720.749 -14720.749 254.02701 254.02701 71144.799 71144.799 262.93051 262.93051 Loop time of 71.3358 on 1 procs for 1000 steps with 4000 atoms Performance: 1.211 ns/day, 19.815 hours/ns, 14.018 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.619 | 70.619 | 70.619 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072131 | 0.072131 | 0.072131 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.62372 | 0.62372 | 0.62372 | 0.0 | 0.87 Other | | 0.02112 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734298 ave 734298 max 734298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734298 Ave neighs/atom = 183.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.390797312137, Press = 0.477858827013538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -14589.439 -14589.439 -14720.749 -14720.749 254.02701 254.02701 71144.799 71144.799 262.93051 262.93051 96000 -14591.839 -14591.839 -14720.924 -14720.924 249.72397 249.72397 71257.469 71257.469 -1385.671 -1385.671 Loop time of 70.6957 on 1 procs for 1000 steps with 4000 atoms Performance: 1.222 ns/day, 19.638 hours/ns, 14.145 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.198 | 70.198 | 70.198 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15282 | 0.15282 | 0.15282 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32379 | 0.32379 | 0.32379 | 0.0 | 0.46 Other | | 0.02114 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734146 ave 734146 max 734146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734146 Ave neighs/atom = 183.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.404035749726, Press = 0.511280462394472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -14591.839 -14591.839 -14720.924 -14720.924 249.72397 249.72397 71257.469 71257.469 -1385.671 -1385.671 97000 -14593.837 -14593.837 -14723.235 -14723.235 250.32915 250.32915 71160.122 71160.122 -117.41149 -117.41149 Loop time of 69.8941 on 1 procs for 1000 steps with 4000 atoms Performance: 1.236 ns/day, 19.415 hours/ns, 14.307 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.279 | 69.279 | 69.279 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17257 | 0.17257 | 0.17257 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40129 | 0.40129 | 0.40129 | 0.0 | 0.57 Other | | 0.04094 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732852 ave 732852 max 732852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732852 Ave neighs/atom = 183.213 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.410489465022, Press = -0.0547208145019487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -14593.837 -14593.837 -14723.235 -14723.235 250.32915 250.32915 71160.122 71160.122 -117.41149 -117.41149 98000 -14592.114 -14592.114 -14722.659 -14722.659 252.54874 252.54874 71108.085 71108.085 629.59986 629.59986 Loop time of 70.3763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.228 ns/day, 19.549 hours/ns, 14.209 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.69 | 69.69 | 69.69 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11256 | 0.11256 | 0.11256 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55267 | 0.55267 | 0.55267 | 0.0 | 0.79 Other | | 0.02109 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733908 ave 733908 max 733908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733908 Ave neighs/atom = 183.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.406548780827, Press = 0.412308704967177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -14592.114 -14592.114 -14722.659 -14722.659 252.54874 252.54874 71108.085 71108.085 629.59986 629.59986 99000 -14588.027 -14588.027 -14719.397 -14719.397 254.14516 254.14516 71210.117 71210.117 -607.34306 -607.34306 Loop time of 70.8973 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.694 hours/ns, 14.105 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.262 | 70.262 | 70.262 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092189 | 0.092189 | 0.092189 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48179 | 0.48179 | 0.48179 | 0.0 | 0.68 Other | | 0.06132 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734376 ave 734376 max 734376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734376 Ave neighs/atom = 183.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.406574043435, Press = 0.420052463528628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -14588.027 -14588.027 -14719.397 -14719.397 254.14516 254.14516 71210.117 71210.117 -607.34306 -607.34306 100000 -14591.775 -14591.775 -14721.846 -14721.846 251.63003 251.63003 71175.593 71175.593 -279.59136 -279.59136 Loop time of 67.8495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.847 hours/ns, 14.739 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.363 | 67.363 | 67.363 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052978 | 0.052978 | 0.052978 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38383 | 0.38383 | 0.38383 | 0.0 | 0.57 Other | | 0.04945 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733592 ave 733592 max 733592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733592 Ave neighs/atom = 183.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.418836792139, Press = 0.104036751517095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -14591.775 -14591.775 -14721.846 -14721.846 251.63003 251.63003 71175.593 71175.593 -279.59136 -279.59136 101000 -14583.733 -14583.733 -14717.087 -14717.087 257.98088 257.98088 71094.115 71094.115 1315.6061 1315.6061 Loop time of 70.521 on 1 procs for 1000 steps with 4000 atoms Performance: 1.225 ns/day, 19.589 hours/ns, 14.180 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.854 | 69.854 | 69.854 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19287 | 0.19287 | 0.19287 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3726 | 0.3726 | 0.3726 | 0.0 | 0.53 Other | | 0.1013 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733452 ave 733452 max 733452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733452 Ave neighs/atom = 183.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.428605340219, Press = 0.529646589117583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -14583.733 -14583.733 -14717.087 -14717.087 257.98088 257.98088 71094.115 71094.115 1315.6061 1315.6061 102000 -14591.766 -14591.766 -14722.513 -14722.513 252.93906 252.93906 71270.865 71270.865 -1634.9347 -1634.9347 Loop time of 71.6543 on 1 procs for 1000 steps with 4000 atoms Performance: 1.206 ns/day, 19.904 hours/ns, 13.956 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.119 | 71.119 | 71.119 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11234 | 0.11234 | 0.11234 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3816 | 0.3816 | 0.3816 | 0.0 | 0.53 Other | | 0.04115 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734844 ave 734844 max 734844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734844 Ave neighs/atom = 183.711 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.437489726829, Press = 0.901641820626879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -14591.766 -14591.766 -14722.513 -14722.513 252.93906 252.93906 71270.865 71270.865 -1634.9347 -1634.9347 103000 -14586.149 -14586.149 -14720.029 -14720.029 258.99923 258.99923 71231.805 71231.805 -958.82735 -958.82735 Loop time of 69.2004 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.222 hours/ns, 14.451 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.661 | 68.661 | 68.661 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15276 | 0.15276 | 0.15276 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34476 | 0.34476 | 0.34476 | 0.0 | 0.50 Other | | 0.04143 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732398 ave 732398 max 732398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732398 Ave neighs/atom = 183.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.447619843429, Press = 0.160994702057888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -14586.149 -14586.149 -14720.029 -14720.029 258.99923 258.99923 71231.805 71231.805 -958.82735 -958.82735 104000 -14590.824 -14590.824 -14722.776 -14722.776 255.27096 255.27096 71118.215 71118.215 515.41732 515.41732 Loop time of 68.828 on 1 procs for 1000 steps with 4000 atoms Performance: 1.255 ns/day, 19.119 hours/ns, 14.529 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.268 | 68.268 | 68.268 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052713 | 0.052713 | 0.052713 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44534 | 0.44534 | 0.44534 | 0.0 | 0.65 Other | | 0.06145 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733532 ave 733532 max 733532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733532 Ave neighs/atom = 183.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.452882018012, Press = 0.328137178910508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -14590.824 -14590.824 -14722.776 -14722.776 255.27096 255.27096 71118.215 71118.215 515.41732 515.41732 105000 -14591.011 -14591.011 -14721.371 -14721.371 252.19049 252.19049 71153.297 71153.297 119.94862 119.94862 Loop time of 67.5091 on 1 procs for 1000 steps with 4000 atoms Performance: 1.280 ns/day, 18.753 hours/ns, 14.813 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.084 | 67.084 | 67.084 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10215 | 0.10215 | 0.10215 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28158 | 0.28158 | 0.28158 | 0.0 | 0.42 Other | | 0.0411 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734126 ave 734126 max 734126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734126 Ave neighs/atom = 183.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.458027498983, Press = 0.392628628930495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -14591.011 -14591.011 -14721.371 -14721.371 252.19049 252.19049 71153.297 71153.297 119.94862 119.94862 106000 -14589.027 -14589.027 -14720.662 -14720.662 254.65599 254.65599 71231.453 71231.453 -971.0192 -971.0192 Loop time of 65.3943 on 1 procs for 1000 steps with 4000 atoms Performance: 1.321 ns/day, 18.165 hours/ns, 15.292 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.839 | 64.839 | 64.839 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19264 | 0.19264 | 0.19264 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30147 | 0.30147 | 0.30147 | 0.0 | 0.46 Other | | 0.06131 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733878 ave 733878 max 733878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733878 Ave neighs/atom = 183.47 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.451605097417, Press = 0.291228167014078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -14589.027 -14589.027 -14720.662 -14720.662 254.65599 254.65599 71231.453 71231.453 -971.0192 -971.0192 107000 -14593.883 -14593.883 -14722.901 -14722.901 249.59523 249.59523 71074.194 71074.194 1184.1207 1184.1207 Loop time of 66.8543 on 1 procs for 1000 steps with 4000 atoms Performance: 1.292 ns/day, 18.571 hours/ns, 14.958 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.19 | 66.19 | 66.19 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092258 | 0.092258 | 0.092258 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53146 | 0.53146 | 0.53146 | 0.0 | 0.79 Other | | 0.04104 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733358 ave 733358 max 733358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733358 Ave neighs/atom = 183.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.433886116336, Press = 0.0443652508757177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -14593.883 -14593.883 -14722.901 -14722.901 249.59523 249.59523 71074.194 71074.194 1184.1207 1184.1207 108000 -14590.554 -14590.554 -14721.742 -14721.742 253.791 253.791 71132.059 71132.059 463.4094 463.4094 Loop time of 66.0134 on 1 procs for 1000 steps with 4000 atoms Performance: 1.309 ns/day, 18.337 hours/ns, 15.148 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.382 | 65.382 | 65.382 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16214 | 0.16214 | 0.16214 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44835 | 0.44835 | 0.44835 | 0.0 | 0.68 Other | | 0.02089 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734820 ave 734820 max 734820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734820 Ave neighs/atom = 183.705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.427906416438, Press = 0.594816788250857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -14590.554 -14590.554 -14721.742 -14721.742 253.791 253.791 71132.059 71132.059 463.4094 463.4094 109000 -14589.14 -14589.14 -14720.771 -14720.771 254.6491 254.6491 71208.858 71208.858 -636.12772 -636.12772 Loop time of 64.9796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.050 hours/ns, 15.389 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.401 | 64.401 | 64.401 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072369 | 0.072369 | 0.072369 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42488 | 0.42488 | 0.42488 | 0.0 | 0.65 Other | | 0.08107 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734366 ave 734366 max 734366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734366 Ave neighs/atom = 183.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.423490914154, Press = 0.351995285639684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -14589.14 -14589.14 -14720.771 -14720.771 254.6491 254.6491 71208.858 71208.858 -636.12772 -636.12772 110000 -14594.396 -14594.396 -14723.724 -14723.724 250.19281 250.19281 71165.411 71165.411 -221.53007 -221.53007 Loop time of 65.0509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.070 hours/ns, 15.373 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.556 | 64.556 | 64.556 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082198 | 0.082198 | 0.082198 | 0.0 | 0.13 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.39167 | 0.39167 | 0.39167 | 0.0 | 0.60 Other | | 0.02077 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733018 ave 733018 max 733018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733018 Ave neighs/atom = 183.255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.403730826638, Press = 0.214906148946104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -14594.396 -14594.396 -14723.724 -14723.724 250.19281 250.19281 71165.411 71165.411 -221.53007 -221.53007 111000 -14587.636 -14587.636 -14721.433 -14721.433 258.83783 258.83783 71147.336 71147.336 257.13299 257.13299 Loop time of 65.747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.263 hours/ns, 15.210 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.17 | 65.17 | 65.17 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19261 | 0.19261 | 0.19261 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34154 | 0.34154 | 0.34154 | 0.0 | 0.52 Other | | 0.04261 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733654 ave 733654 max 733654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733654 Ave neighs/atom = 183.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.398891388187, Press = 0.215255497031987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -14587.636 -14587.636 -14721.433 -14721.433 258.83783 258.83783 71147.336 71147.336 257.13299 257.13299 112000 -14593.655 -14593.655 -14725.34 -14725.34 254.75286 254.75286 71125.624 71125.624 267.4267 267.4267 Loop time of 67.9789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.271 ns/day, 18.883 hours/ns, 14.710 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.228 | 67.228 | 67.228 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20831 | 0.20831 | 0.20831 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42165 | 0.42165 | 0.42165 | 0.0 | 0.62 Other | | 0.1209 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734166 ave 734166 max 734166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734166 Ave neighs/atom = 183.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.391655166648, Press = 0.426785626175857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -14593.655 -14593.655 -14725.34 -14725.34 254.75286 254.75286 71125.624 71125.624 267.4267 267.4267 113000 -14592.463 -14592.463 -14721.425 -14721.425 249.48447 249.48447 71240.845 71240.845 -1218.0561 -1218.0561 Loop time of 65.0704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.075 hours/ns, 15.368 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.586 | 64.586 | 64.586 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092181 | 0.092181 | 0.092181 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33159 | 0.33159 | 0.33159 | 0.0 | 0.51 Other | | 0.06101 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734274 ave 734274 max 734274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734274 Ave neighs/atom = 183.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.384974062672, Press = 0.370871848232429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -14592.463 -14592.463 -14721.425 -14721.425 249.48447 249.48447 71240.845 71240.845 -1218.0561 -1218.0561 114000 -14589.406 -14589.406 -14720.319 -14720.319 253.2599 253.2599 71168.851 71168.851 -38.607513 -38.607513 Loop time of 64.3358 on 1 procs for 1000 steps with 4000 atoms Performance: 1.343 ns/day, 17.871 hours/ns, 15.543 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.8 | 63.8 | 63.8 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12275 | 0.12275 | 0.12275 | 0.0 | 0.19 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.36174 | 0.36174 | 0.36174 | 0.0 | 0.56 Other | | 0.0514 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732996 ave 732996 max 732996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732996 Ave neighs/atom = 183.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.381385869198, Press = 0.0107628720271089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -14589.406 -14589.406 -14720.319 -14720.319 253.2599 253.2599 71168.851 71168.851 -38.607513 -38.607513 115000 -14587.565 -14587.565 -14719.81 -14719.81 255.83842 255.83842 71084.797 71084.797 1251.3532 1251.3532 Loop time of 65.8379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.288 hours/ns, 15.189 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.367 | 65.367 | 65.367 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092048 | 0.092048 | 0.092048 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33784 | 0.33784 | 0.33784 | 0.0 | 0.51 Other | | 0.04105 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733838 ave 733838 max 733838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733838 Ave neighs/atom = 183.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.373216385898, Press = 0.302899290664576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -14587.565 -14587.565 -14719.81 -14719.81 255.83842 255.83842 71084.797 71084.797 1251.3532 1251.3532 116000 -14587.89 -14587.89 -14719.446 -14719.446 254.50297 254.50297 71164.757 71164.757 48.635843 48.635843 Loop time of 64.5453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.339 ns/day, 17.929 hours/ns, 15.493 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.977 | 63.977 | 63.977 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18653 | 0.18653 | 0.18653 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32038 | 0.32038 | 0.32038 | 0.0 | 0.50 Other | | 0.0609 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734702 ave 734702 max 734702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734702 Ave neighs/atom = 183.675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.372821109983, Press = 0.59069040442115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -14587.89 -14587.89 -14719.446 -14719.446 254.50297 254.50297 71164.757 71164.757 48.635843 48.635843 117000 -14592.106 -14592.106 -14721.897 -14721.897 251.09024 251.09024 71218.588 71218.588 -860.02604 -860.02604 Loop time of 65.2074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.325 ns/day, 18.113 hours/ns, 15.336 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.601 | 64.601 | 64.601 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17314 | 0.17314 | 0.17314 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3516 | 0.3516 | 0.3516 | 0.0 | 0.54 Other | | 0.08129 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734152 ave 734152 max 734152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734152 Ave neighs/atom = 183.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.374179543313, Press = 0.253110857752723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -14592.106 -14592.106 -14721.897 -14721.897 251.09024 251.09024 71218.588 71218.588 -860.02604 -860.02604 118000 -14590.25 -14590.25 -14724.701 -14724.701 260.10439 260.10439 71129.024 71129.024 321.56135 321.56135 Loop time of 61.8351 on 1 procs for 1000 steps with 4000 atoms Performance: 1.397 ns/day, 17.176 hours/ns, 16.172 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.144 | 61.144 | 61.144 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18248 | 0.18248 | 0.18248 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44782 | 0.44782 | 0.44782 | 0.0 | 0.72 Other | | 0.0611 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733132 ave 733132 max 733132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733132 Ave neighs/atom = 183.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.384926517273, Press = 0.179026191100225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -14590.25 -14590.25 -14724.701 -14724.701 260.10439 260.10439 71129.024 71129.024 321.56135 321.56135 119000 -14588.673 -14588.673 -14721.445 -14721.445 256.85639 256.85639 71164.73 71164.73 -8.674114 -8.674114 Loop time of 61.0772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.415 ns/day, 16.966 hours/ns, 16.373 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.575 | 60.575 | 60.575 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11236 | 0.11236 | 0.11236 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34928 | 0.34928 | 0.34928 | 0.0 | 0.57 Other | | 0.04101 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734044 ave 734044 max 734044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734044 Ave neighs/atom = 183.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.378787475756, Press = 0.356238445701003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -14588.673 -14588.673 -14721.445 -14721.445 256.85639 256.85639 71164.73 71164.73 -8.674114 -8.674114 120000 -14594.64 -14594.64 -14721.233 -14721.233 244.90291 244.90291 71163.287 71163.287 -47.003118 -47.003118 Loop time of 55.0489 on 1 procs for 1000 steps with 4000 atoms Performance: 1.570 ns/day, 15.291 hours/ns, 18.166 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.622 | 54.622 | 54.622 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092221 | 0.092221 | 0.092221 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27269 | 0.27269 | 0.27269 | 0.0 | 0.50 Other | | 0.06169 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734028 ave 734028 max 734028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734028 Ave neighs/atom = 183.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.367392202423, Press = 0.351655542162603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -14594.64 -14594.64 -14721.233 -14721.233 244.90291 244.90291 71163.287 71163.287 -47.003118 -47.003118 121000 -14591.275 -14591.275 -14721.191 -14721.191 251.33184 251.33184 71188.171 71188.171 -433.6628 -433.6628 Loop time of 54.0559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.598 ns/day, 15.016 hours/ns, 18.499 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.484 | 53.484 | 53.484 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15194 | 0.15194 | 0.15194 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39851 | 0.39851 | 0.39851 | 0.0 | 0.74 Other | | 0.02111 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733594 ave 733594 max 733594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733594 Ave neighs/atom = 183.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.352536965003, Press = 0.248282537822863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -14591.275 -14591.275 -14721.191 -14721.191 251.33184 251.33184 71188.171 71188.171 -433.6628 -433.6628 122000 -14593.495 -14593.495 -14721.952 -14721.952 248.50875 248.50875 71120.703 71120.703 499.72054 499.72054 Loop time of 51.8504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.666 ns/day, 14.403 hours/ns, 19.286 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.417 | 51.417 | 51.417 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11209 | 0.11209 | 0.11209 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3006 | 0.3006 | 0.3006 | 0.0 | 0.58 Other | | 0.0209 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733474 ave 733474 max 733474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733474 Ave neighs/atom = 183.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 71160.8216483778 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0