# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5200000256299973*${_u_distance} variable latticeconst_converted equal 3.5200000256299973*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52000002563 Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_EtesamiAsadi_2018_Ni__MO_937008984446_000 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2089526979 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2089526979/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2089526979/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2089526979/(1*1*${_u_distance}) variable V0_metal equal 43614.2089526979/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2089526979*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2089526979 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43614.209 43614.209 3457.8163 3457.8163 1000 -17507.744 -17507.744 -17655.878 -17655.878 286.57528 286.57528 44136.484 44136.484 -2328.0215 -2328.0215 Loop time of 83.9778 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.327 hours/ns, 11.908 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.687 | 83.687 | 83.687 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037008 | 0.037008 | 0.037008 | 0.0 | 0.04 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.23577 | 0.23577 | 0.23577 | 0.0 | 0.28 Other | | 0.01812 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17507.744 -17507.744 -17655.878 -17655.878 286.57528 286.57528 44136.484 44136.484 -2328.0215 -2328.0215 2000 -17517.17 -17517.17 -17657.372 -17657.372 271.23069 271.23069 44075.431 44075.431 32.098705 32.098705 Loop time of 88.5917 on 1 procs for 1000 steps with 4000 atoms Performance: 0.975 ns/day, 24.609 hours/ns, 11.288 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.355 | 88.355 | 88.355 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037461 | 0.037461 | 0.037461 | 0.0 | 0.04 Output | 8.42e-05 | 8.42e-05 | 8.42e-05 | 0.0 | 0.00 Modify | 0.18078 | 0.18078 | 0.18078 | 0.0 | 0.20 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314594.0 ave 314594 max 314594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314594 Ave neighs/atom = 78.648500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17517.17 -17517.17 -17657.372 -17657.372 271.23069 271.23069 44075.431 44075.431 32.098705 32.098705 3000 -17516.214 -17516.214 -17658.178 -17658.178 274.64002 274.64002 44059.249 44059.249 703.87972 703.87972 Loop time of 91.9716 on 1 procs for 1000 steps with 4000 atoms Performance: 0.939 ns/day, 25.548 hours/ns, 10.873 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.678 | 91.678 | 91.678 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037482 | 0.037482 | 0.037482 | 0.0 | 0.04 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.23759 | 0.23759 | 0.23759 | 0.0 | 0.26 Other | | 0.01856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314440.0 ave 314440 max 314440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314440 Ave neighs/atom = 78.610000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17516.214 -17516.214 -17658.178 -17658.178 274.64002 274.64002 44059.249 44059.249 703.87972 703.87972 4000 -17513.796 -17513.796 -17654.926 -17654.926 273.02688 273.02688 44099.341 44099.341 -630.54422 -630.54422 Loop time of 87.1713 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.214 hours/ns, 11.472 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.959 | 86.959 | 86.959 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037397 | 0.037397 | 0.037397 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.15607 | 0.15607 | 0.15607 | 0.0 | 0.18 Other | | 0.01831 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314566.0 ave 314566 max 314566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314566 Ave neighs/atom = 78.641500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17513.796 -17513.796 -17654.926 -17654.926 273.02688 273.02688 44099.341 44099.341 -630.54422 -630.54422 5000 -17517.9 -17517.9 -17658.58 -17658.58 272.15411 272.15411 44060.084 44060.084 583.712 583.712 Loop time of 86.215 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.949 hours/ns, 11.599 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.981 | 85.981 | 85.981 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037084 | 0.037084 | 0.037084 | 0.0 | 0.04 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.17553 | 0.17553 | 0.17553 | 0.0 | 0.20 Other | | 0.02113 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314472.0 ave 314472 max 314472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314472 Ave neighs/atom = 78.618000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.379973533906, Press = -704.304593132239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17517.9 -17517.9 -17658.58 -17658.58 272.15411 272.15411 44060.084 44060.084 583.712 583.712 6000 -17512.387 -17512.387 -17655.287 -17655.287 276.44916 276.44916 44069.712 44069.712 560.41268 560.41268 Loop time of 86.2099 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.947 hours/ns, 11.600 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.904 | 85.904 | 85.904 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037562 | 0.037562 | 0.037562 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.2496 | 0.2496 | 0.2496 | 0.0 | 0.29 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314608.0 ave 314608 max 314608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314608 Ave neighs/atom = 78.652000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.750954980351, Press = 23.4248124525452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17512.387 -17512.387 -17655.287 -17655.287 276.44916 276.44916 44069.712 44069.712 560.41268 560.41268 7000 -17517.815 -17517.815 -17657.908 -17657.908 271.02075 271.02075 44125.583 44125.583 -2151.4604 -2151.4604 Loop time of 87.4537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.988 ns/day, 24.293 hours/ns, 11.435 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.19 | 87.19 | 87.19 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042615 | 0.042615 | 0.042615 | 0.0 | 0.05 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.20234 | 0.20234 | 0.20234 | 0.0 | 0.23 Other | | 0.01856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314624.0 ave 314624 max 314624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314624 Ave neighs/atom = 78.656000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.947324411879, Press = -37.4776417840132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17517.815 -17517.815 -17657.908 -17657.908 271.02075 271.02075 44125.583 44125.583 -2151.4604 -2151.4604 8000 -17512.756 -17512.756 -17656 -17656 277.11435 277.11435 44060.683 44060.683 873.33376 873.33376 Loop time of 87.7861 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.385 hours/ns, 11.391 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.488 | 87.488 | 87.488 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077969 | 0.077969 | 0.077969 | 0.0 | 0.09 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.20148 | 0.20148 | 0.20148 | 0.0 | 0.23 Other | | 0.0183 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314388.0 ave 314388 max 314388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314388 Ave neighs/atom = 78.597000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.23398985041, Press = -9.95294181501292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17512.756 -17512.756 -17656 -17656 277.11435 277.11435 44060.683 44060.683 873.33376 873.33376 9000 -17512.664 -17512.664 -17655.514 -17655.514 276.35387 276.35387 44083.365 44083.365 -41.398175 -41.398175 Loop time of 88.056 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.460 hours/ns, 11.356 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.768 | 87.768 | 87.768 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057721 | 0.057721 | 0.057721 | 0.0 | 0.07 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.21145 | 0.21145 | 0.21145 | 0.0 | 0.24 Other | | 0.01886 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314596.0 ave 314596 max 314596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314596 Ave neighs/atom = 78.649000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.271520109628, Press = -2.18354487324524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17512.664 -17512.664 -17655.514 -17655.514 276.35387 276.35387 44083.365 44083.365 -41.398175 -41.398175 10000 -17517.245 -17517.245 -17656.862 -17656.862 270.09791 270.09791 44106.585 44106.585 -1274.7715 -1274.7715 Loop time of 82.9384 on 1 procs for 1000 steps with 4000 atoms Performance: 1.042 ns/day, 23.038 hours/ns, 12.057 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.641 | 82.641 | 82.641 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057714 | 0.057714 | 0.057714 | 0.0 | 0.07 Output | 6.02e-05 | 6.02e-05 | 6.02e-05 | 0.0 | 0.00 Modify | 0.22088 | 0.22088 | 0.22088 | 0.0 | 0.27 Other | | 0.01836 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314558.0 ave 314558 max 314558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314558 Ave neighs/atom = 78.639500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.595091728412, Press = -8.84817511594463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17517.245 -17517.245 -17656.862 -17656.862 270.09791 270.09791 44106.585 44106.585 -1274.7715 -1274.7715 11000 -17511.383 -17511.383 -17656.342 -17656.342 280.43232 280.43232 44024.846 44024.846 2365.752 2365.752 Loop time of 86.0235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.004 ns/day, 23.895 hours/ns, 11.625 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.771 | 85.771 | 85.771 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037566 | 0.037566 | 0.037566 | 0.0 | 0.04 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.18157 | 0.18157 | 0.18157 | 0.0 | 0.21 Other | | 0.03325 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314356.0 ave 314356 max 314356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314356 Ave neighs/atom = 78.589000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.74231614602, Press = -10.5944395444962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17511.383 -17511.383 -17656.342 -17656.342 280.43232 280.43232 44024.846 44024.846 2365.752 2365.752 12000 -17515.269 -17515.269 -17656.168 -17656.168 272.57913 272.57913 44089.556 44089.556 -433.45866 -433.45866 Loop time of 86.8947 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.137 hours/ns, 11.508 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.636 | 86.636 | 86.636 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037664 | 0.037664 | 0.037664 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.18224 | 0.18224 | 0.18224 | 0.0 | 0.21 Other | | 0.03826 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314676.0 ave 314676 max 314676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314676 Ave neighs/atom = 78.669000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.657826991934, Press = 5.94794433531688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17515.269 -17515.269 -17656.168 -17656.168 272.57913 272.57913 44089.556 44089.556 -433.45866 -433.45866 13000 -17516.842 -17516.842 -17657.156 -17657.156 271.44614 271.44614 44086.716 44086.716 -408.13158 -408.13158 Loop time of 87.9941 on 1 procs for 1000 steps with 4000 atoms Performance: 0.982 ns/day, 24.443 hours/ns, 11.364 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.737 | 87.737 | 87.737 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038523 | 0.038523 | 0.038523 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.19996 | 0.19996 | 0.19996 | 0.0 | 0.23 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314526.0 ave 314526 max 314526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314526 Ave neighs/atom = 78.631500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.39222420289, Press = -6.11688559441678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17516.842 -17516.842 -17657.156 -17657.156 271.44614 271.44614 44086.716 44086.716 -408.13158 -408.13158 14000 -17516.556 -17516.556 -17657.543 -17657.543 272.74917 272.74917 44055.873 44055.873 756.98159 756.98159 Loop time of 86.7791 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.105 hours/ns, 11.524 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.539 | 86.539 | 86.539 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037341 | 0.037341 | 0.037341 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.18481 | 0.18481 | 0.18481 | 0.0 | 0.21 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314464.0 ave 314464 max 314464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314464 Ave neighs/atom = 78.616000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.457696061043, Press = -1.85036039482786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17516.556 -17516.556 -17657.543 -17657.543 272.74917 272.74917 44055.873 44055.873 756.98159 756.98159 15000 -17513.602 -17513.602 -17653.823 -17653.823 271.26754 271.26754 44120.621 44120.621 -1516.8792 -1516.8792 Loop time of 90.8448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.235 hours/ns, 11.008 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.588 | 90.588 | 90.588 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037093 | 0.037093 | 0.037093 | 0.0 | 0.04 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.20113 | 0.20113 | 0.20113 | 0.0 | 0.22 Other | | 0.0184 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314674.0 ave 314674 max 314674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314674 Ave neighs/atom = 78.668500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.395942845634, Press = -3.68242683236821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17513.602 -17513.602 -17653.823 -17653.823 271.26754 271.26754 44120.621 44120.621 -1516.8792 -1516.8792 16000 -17515.675 -17515.675 -17655.592 -17655.592 270.67901 270.67901 44037.984 44037.984 1798.1267 1798.1267 Loop time of 86.086 on 1 procs for 1000 steps with 4000 atoms Performance: 1.004 ns/day, 23.913 hours/ns, 11.616 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.81 | 85.81 | 85.81 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037198 | 0.037198 | 0.037198 | 0.0 | 0.04 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.22041 | 0.22041 | 0.22041 | 0.0 | 0.26 Other | | 0.01845 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314474.0 ave 314474 max 314474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314474 Ave neighs/atom = 78.618500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.418790177037, Press = -5.08748296923244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17515.675 -17515.675 -17655.592 -17655.592 270.67901 270.67901 44037.984 44037.984 1798.1267 1798.1267 17000 -17514.695 -17514.695 -17658.535 -17658.535 278.26914 278.26914 44078.771 44078.771 -167.24844 -167.24844 Loop time of 88.6024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.975 ns/day, 24.612 hours/ns, 11.286 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.303 | 88.303 | 88.303 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037518 | 0.037518 | 0.037518 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.21608 | 0.21608 | 0.21608 | 0.0 | 0.24 Other | | 0.046 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314712.0 ave 314712 max 314712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314712 Ave neighs/atom = 78.678000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.45502511204, Press = 5.1183808883254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17514.695 -17514.695 -17658.535 -17658.535 278.26914 278.26914 44078.771 44078.771 -167.24844 -167.24844 18000 -17515.886 -17515.886 -17657.128 -17657.128 273.24132 273.24132 44111.647 44111.647 -1419.377 -1419.377 Loop time of 88.4218 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.562 hours/ns, 11.309 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.165 | 88.165 | 88.165 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037604 | 0.037604 | 0.037604 | 0.0 | 0.04 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.18094 | 0.18094 | 0.18094 | 0.0 | 0.20 Other | | 0.03826 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314434.0 ave 314434 max 314434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314434 Ave neighs/atom = 78.608500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.471452739117, Press = -4.38533590858693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17515.886 -17515.886 -17657.128 -17657.128 273.24132 273.24132 44111.647 44111.647 -1419.377 -1419.377 19000 -17515.016 -17515.016 -17658.431 -17658.431 277.44528 277.44528 44063.738 44063.738 432.61664 432.61664 Loop time of 85.8559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.849 hours/ns, 11.647 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.58 | 85.58 | 85.58 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037167 | 0.037167 | 0.037167 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.21989 | 0.21989 | 0.21989 | 0.0 | 0.26 Other | | 0.01835 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314454.0 ave 314454 max 314454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314454 Ave neighs/atom = 78.613500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.469318369411, Press = -2.78783519844133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17515.016 -17515.016 -17658.431 -17658.431 277.44528 277.44528 44063.738 44063.738 432.61664 432.61664 20000 -17515.097 -17515.097 -17657.235 -17657.235 274.97571 274.97571 44076.929 44076.929 16.580141 16.580141 Loop time of 85.4317 on 1 procs for 1000 steps with 4000 atoms Performance: 1.011 ns/day, 23.731 hours/ns, 11.705 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.164 | 85.164 | 85.164 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038001 | 0.038001 | 0.038001 | 0.0 | 0.04 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.21144 | 0.21144 | 0.21144 | 0.0 | 0.25 Other | | 0.01841 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314626.0 ave 314626 max 314626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314626 Ave neighs/atom = 78.656500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.411505054999, Press = -0.514476876559692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17515.097 -17515.097 -17657.235 -17657.235 274.97571 274.97571 44076.929 44076.929 16.580141 16.580141 21000 -17516.745 -17516.745 -17654.108 -17654.108 265.73755 265.73755 44093.78 44093.78 -527.53707 -527.53707 Loop time of 88.0789 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.466 hours/ns, 11.353 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.82 | 87.82 | 87.82 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057827 | 0.057827 | 0.057827 | 0.0 | 0.07 Output | 5.87e-05 | 5.87e-05 | 5.87e-05 | 0.0 | 0.00 Modify | 0.1827 | 0.1827 | 0.1827 | 0.0 | 0.21 Other | | 0.01852 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314576.0 ave 314576 max 314576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314576 Ave neighs/atom = 78.644000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.412766838224, Press = -2.92508373895603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17516.745 -17516.745 -17654.108 -17654.108 265.73755 265.73755 44093.78 44093.78 -527.53707 -527.53707 22000 -17511.903 -17511.903 -17653.411 -17653.411 273.75748 273.75748 44040.216 44040.216 1972.4936 1972.4936 Loop time of 87.6883 on 1 procs for 1000 steps with 4000 atoms Performance: 0.985 ns/day, 24.358 hours/ns, 11.404 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.452 | 87.452 | 87.452 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037957 | 0.037957 | 0.037957 | 0.0 | 0.04 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.17811 | 0.17811 | 0.17811 | 0.0 | 0.20 Other | | 0.02011 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314612.0 ave 314612 max 314612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314612 Ave neighs/atom = 78.653000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.461157048002, Press = -1.74811420557466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17511.903 -17511.903 -17653.411 -17653.411 273.75748 273.75748 44040.216 44040.216 1972.4936 1972.4936 23000 -17517.26 -17517.26 -17656.476 -17656.476 269.32206 269.32206 44098.238 44098.238 -749.02249 -749.02249 Loop time of 88.3479 on 1 procs for 1000 steps with 4000 atoms Performance: 0.978 ns/day, 24.541 hours/ns, 11.319 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.009 | 88.009 | 88.009 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078929 | 0.078929 | 0.078929 | 0.0 | 0.09 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.24163 | 0.24163 | 0.24163 | 0.0 | 0.27 Other | | 0.01841 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314656.0 ave 314656 max 314656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314656 Ave neighs/atom = 78.664000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.4562672654, Press = 0.692288028068246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17517.26 -17517.26 -17656.476 -17656.476 269.32206 269.32206 44098.238 44098.238 -749.02249 -749.02249 24000 -17510.679 -17510.679 -17654.023 -17654.023 277.30892 277.30892 44097.183 44097.183 -517.39382 -517.39382 Loop time of 87.9778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.982 ns/day, 24.438 hours/ns, 11.367 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.691 | 87.691 | 87.691 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048433 | 0.048433 | 0.048433 | 0.0 | 0.06 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.22007 | 0.22007 | 0.22007 | 0.0 | 0.25 Other | | 0.01865 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314362.0 ave 314362 max 314362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314362 Ave neighs/atom = 78.590500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.450870523429, Press = -3.76315244481322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17510.679 -17510.679 -17654.023 -17654.023 277.30892 277.30892 44097.183 44097.183 -517.39382 -517.39382 25000 -17515.779 -17515.779 -17658.248 -17658.248 275.61658 275.61658 44037.953 44037.953 1402.6088 1402.6088 Loop time of 74.8292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.786 hours/ns, 13.364 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.594 | 74.594 | 74.594 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037161 | 0.037161 | 0.037161 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.15952 | 0.15952 | 0.15952 | 0.0 | 0.21 Other | | 0.03816 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314618.0 ave 314618 max 314618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314618 Ave neighs/atom = 78.654500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.516067619262, Press = -0.126398908154228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17515.779 -17515.779 -17658.248 -17658.248 275.61658 275.61658 44037.953 44037.953 1402.6088 1402.6088 26000 -17509.12 -17509.12 -17654.286 -17654.286 280.83314 280.83314 44100.89 44100.89 -638.24547 -638.24547 Loop time of 73.9704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.547 hours/ns, 13.519 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.753 | 73.753 | 73.753 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039077 | 0.039077 | 0.039077 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.16053 | 0.16053 | 0.16053 | 0.0 | 0.22 Other | | 0.01818 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314670.0 ave 314670 max 314670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314670 Ave neighs/atom = 78.667500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.543779653322, Press = -1.33395252506892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17509.12 -17509.12 -17654.286 -17654.286 280.83314 280.83314 44100.89 44100.89 -638.24547 -638.24547 27000 -17515.168 -17515.168 -17656.259 -17656.259 272.95045 272.95045 44065.663 44065.663 552.64751 552.64751 Loop time of 74.5204 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.700 hours/ns, 13.419 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.304 | 74.304 | 74.304 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037047 | 0.037047 | 0.037047 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16071 | 0.16071 | 0.16071 | 0.0 | 0.22 Other | | 0.01837 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314608.0 ave 314608 max 314608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314608 Ave neighs/atom = 78.652000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.521607214791, Press = -1.80351773380414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17515.168 -17515.168 -17656.259 -17656.259 272.95045 272.95045 44065.663 44065.663 552.64751 552.64751 28000 -17514.657 -17514.657 -17656.006 -17656.006 273.45096 273.45096 44085.911 44085.911 -208.60158 -208.60158 Loop time of 74.5432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.706 hours/ns, 13.415 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.311 | 74.311 | 74.311 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037518 | 0.037518 | 0.037518 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.16049 | 0.16049 | 0.16049 | 0.0 | 0.22 Other | | 0.03453 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314538.0 ave 314538 max 314538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314538 Ave neighs/atom = 78.634500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.510364533363, Press = -0.352597932323233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17514.657 -17514.657 -17656.006 -17656.006 273.45096 273.45096 44085.911 44085.911 -208.60158 -208.60158 29000 -17518.217 -17518.217 -17656.045 -17656.045 266.63783 266.63783 44096.09 44096.09 -787.75945 -787.75945 Loop time of 73.8249 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.507 hours/ns, 13.546 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.585 | 73.585 | 73.585 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061469 | 0.061469 | 0.061469 | 0.0 | 0.08 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16039 | 0.16039 | 0.16039 | 0.0 | 0.22 Other | | 0.01822 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314472.0 ave 314472 max 314472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314472 Ave neighs/atom = 78.618000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.46840935255, Press = -3.57508543100914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17518.217 -17518.217 -17656.045 -17656.045 266.63783 266.63783 44096.09 44096.09 -787.75945 -787.75945 30000 -17515.446 -17515.446 -17655.402 -17655.402 270.75419 270.75419 44009.641 44009.641 2962.0118 2962.0118 Loop time of 73.7035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.473 hours/ns, 13.568 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.488 | 73.488 | 73.488 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037109 | 0.037109 | 0.037109 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.15967 | 0.15967 | 0.15967 | 0.0 | 0.22 Other | | 0.01837 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314530.0 ave 314530 max 314530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314530 Ave neighs/atom = 78.632500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.461433146786, Press = 0.148521753726746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17515.446 -17515.446 -17655.402 -17655.402 270.75419 270.75419 44009.641 44009.641 2962.0118 2962.0118 31000 -17513.85 -17513.85 -17655.687 -17655.687 274.39397 274.39397 44100.59 44100.59 -913.57793 -913.57793 Loop time of 73.3543 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.376 hours/ns, 13.632 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.138 | 73.138 | 73.138 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037374 | 0.037374 | 0.037374 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.16053 | 0.16053 | 0.16053 | 0.0 | 0.22 Other | | 0.01818 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314690.0 ave 314690 max 314690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314690 Ave neighs/atom = 78.672500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.44781755512, Press = -0.64458388272817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17513.85 -17513.85 -17655.687 -17655.687 274.39397 274.39397 44100.59 44100.59 -913.57793 -913.57793 32000 -17511.215 -17511.215 -17653.679 -17653.679 275.60617 275.60617 44084.315 44084.315 74.735958 74.735958 Loop time of 69.3117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.253 hours/ns, 14.428 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.097 | 69.097 | 69.097 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037001 | 0.037001 | 0.037001 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15883 | 0.15883 | 0.15883 | 0.0 | 0.23 Other | | 0.01889 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314534.0 ave 314534 max 314534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314534 Ave neighs/atom = 78.633500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.424516779765, Press = -1.77566486761396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17511.215 -17511.215 -17653.679 -17653.679 275.60617 275.60617 44084.315 44084.315 74.735958 74.735958 33000 -17516.434 -17516.434 -17655.025 -17655.025 268.11395 268.11395 44052.568 44052.568 1166.2634 1166.2634 Loop time of 69.0413 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.178 hours/ns, 14.484 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.828 | 68.828 | 68.828 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036784 | 0.036784 | 0.036784 | 0.0 | 0.05 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.15873 | 0.15873 | 0.15873 | 0.0 | 0.23 Other | | 0.01803 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314578.0 ave 314578 max 314578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314578 Ave neighs/atom = 78.644500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.471250813302, Press = -0.157583178409543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17516.434 -17516.434 -17655.025 -17655.025 268.11395 268.11395 44052.568 44052.568 1166.2634 1166.2634 34000 -17516.094 -17516.094 -17655.738 -17655.738 270.15052 270.15052 44122.26 44122.26 -1796.3527 -1796.3527 Loop time of 68.7003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.258 ns/day, 19.083 hours/ns, 14.556 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.487 | 68.487 | 68.487 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03688 | 0.03688 | 0.03688 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.15811 | 0.15811 | 0.15811 | 0.0 | 0.23 Other | | 0.01839 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314610.0 ave 314610 max 314610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314610 Ave neighs/atom = 78.652500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.480861716672, Press = -1.0763659458779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17516.094 -17516.094 -17655.738 -17655.738 270.15052 270.15052 44122.26 44122.26 -1796.3527 -1796.3527 35000 -17509.407 -17509.407 -17653.215 -17653.215 278.20548 278.20548 44050.803 44050.803 1616.9637 1616.9637 Loop time of 69.3412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.261 hours/ns, 14.421 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.126 | 69.126 | 69.126 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039114 | 0.039114 | 0.039114 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.15843 | 0.15843 | 0.15843 | 0.0 | 0.23 Other | | 0.01799 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314472.0 ave 314472 max 314472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314472 Ave neighs/atom = 78.618000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.522254413532, Press = -3.29783226294376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17509.407 -17509.407 -17653.215 -17653.215 278.20548 278.20548 44050.803 44050.803 1616.9637 1616.9637 36000 -17515.283 -17515.283 -17656.039 -17656.039 272.30133 272.30133 44064.184 44064.184 656.88802 656.88802 Loop time of 69.4861 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.302 hours/ns, 14.391 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.274 | 69.274 | 69.274 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036508 | 0.036508 | 0.036508 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15787 | 0.15787 | 0.15787 | 0.0 | 0.23 Other | | 0.018 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314770.0 ave 314770 max 314770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314770 Ave neighs/atom = 78.692500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.51983473158, Press = 0.355149975912756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17515.283 -17515.283 -17656.039 -17656.039 272.30133 272.30133 44064.184 44064.184 656.88802 656.88802 37000 -17521.407 -17521.407 -17658.63 -17658.63 265.46693 265.46693 44083.105 44083.105 -543.02564 -543.02564 Loop time of 65.3695 on 1 procs for 1000 steps with 4000 atoms Performance: 1.322 ns/day, 18.158 hours/ns, 15.298 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.164 | 65.164 | 65.164 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035227 | 0.035227 | 0.035227 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.15335 | 0.15335 | 0.15335 | 0.0 | 0.23 Other | | 0.01742 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314644.0 ave 314644 max 314644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314644 Ave neighs/atom = 78.661000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.500243150123, Press = -1.31107512741879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17521.407 -17521.407 -17658.63 -17658.63 265.46693 265.46693 44083.105 44083.105 -543.02564 -543.02564 38000 -17514.272 -17514.272 -17653.782 -17653.782 269.89147 269.89147 44045.624 44045.624 1649.5731 1649.5731 Loop time of 66.1976 on 1 procs for 1000 steps with 4000 atoms Performance: 1.305 ns/day, 18.388 hours/ns, 15.106 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.99 | 65.99 | 65.99 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035357 | 0.035357 | 0.035357 | 0.0 | 0.05 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.15432 | 0.15432 | 0.15432 | 0.0 | 0.23 Other | | 0.01752 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314514.0 ave 314514 max 314514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314514 Ave neighs/atom = 78.628500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.4338251054, Press = -0.682238497031851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17514.272 -17514.272 -17653.782 -17653.782 269.89147 269.89147 44045.624 44045.624 1649.5731 1649.5731 39000 -17520.075 -17520.075 -17658.759 -17658.759 268.29429 268.29429 44088.587 44088.587 -770.9171 -770.9171 Loop time of 66.2191 on 1 procs for 1000 steps with 4000 atoms Performance: 1.305 ns/day, 18.394 hours/ns, 15.101 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.011 | 66.011 | 66.011 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035352 | 0.035352 | 0.035352 | 0.0 | 0.05 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.15502 | 0.15502 | 0.15502 | 0.0 | 0.23 Other | | 0.01805 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314732.0 ave 314732 max 314732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314732 Ave neighs/atom = 78.683000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.392689617627, Press = -0.114176013706916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17520.075 -17520.075 -17658.759 -17658.759 268.29429 268.29429 44088.587 44088.587 -770.9171 -770.9171 40000 -17516.647 -17516.647 -17655.61 -17655.61 268.8347 268.8347 44085.35 44085.35 -273.65349 -273.65349 Loop time of 66.2869 on 1 procs for 1000 steps with 4000 atoms Performance: 1.303 ns/day, 18.413 hours/ns, 15.086 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.078 | 66.078 | 66.078 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035835 | 0.035835 | 0.035835 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.155 | 0.155 | 0.155 | 0.0 | 0.23 Other | | 0.01767 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314460.0 ave 314460 max 314460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314460 Ave neighs/atom = 78.615000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.388756414134, Press = -2.67007226610645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17516.647 -17516.647 -17655.61 -17655.61 268.8347 268.8347 44085.35 44085.35 -273.65349 -273.65349 41000 -17516.577 -17516.577 -17660.022 -17660.022 277.50413 277.50413 44012.149 44012.149 2445.9532 2445.9532 Loop time of 66.345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.302 ns/day, 18.429 hours/ns, 15.073 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.137 | 66.137 | 66.137 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035647 | 0.035647 | 0.035647 | 0.0 | 0.05 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.15488 | 0.15488 | 0.15488 | 0.0 | 0.23 Other | | 0.01768 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314568.0 ave 314568 max 314568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314568 Ave neighs/atom = 78.642000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.414453214727, Press = 0.381217938429213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17516.577 -17516.577 -17660.022 -17660.022 277.50413 277.50413 44012.149 44012.149 2445.9532 2445.9532 42000 -17517.455 -17517.455 -17657.157 -17657.157 270.26231 270.26231 44088.961 44088.961 -536.34326 -536.34326 Loop time of 67.036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.289 ns/day, 18.621 hours/ns, 14.917 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.827 | 66.827 | 66.827 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035683 | 0.035683 | 0.035683 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.15577 | 0.15577 | 0.15577 | 0.0 | 0.23 Other | | 0.01787 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314668.0 ave 314668 max 314668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314668 Ave neighs/atom = 78.667000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.434507710749, Press = -0.600919171745149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17517.455 -17517.455 -17657.157 -17657.157 270.26231 270.26231 44088.961 44088.961 -536.34326 -536.34326 43000 -17513.218 -17513.218 -17656.762 -17656.762 277.69552 277.69552 44077.418 44077.418 53.546438 53.546438 Loop time of 66.9781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.290 ns/day, 18.605 hours/ns, 14.930 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.77 | 66.77 | 66.77 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035487 | 0.035487 | 0.035487 | 0.0 | 0.05 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.15505 | 0.15505 | 0.15505 | 0.0 | 0.23 Other | | 0.01783 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314562.0 ave 314562 max 314562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314562 Ave neighs/atom = 78.640500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.434327040101, Press = -1.09218243680787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17513.218 -17513.218 -17656.762 -17656.762 277.69552 277.69552 44077.418 44077.418 53.546438 53.546438 44000 -17515.311 -17515.311 -17655.785 -17655.785 271.75636 271.75636 44073.43 44073.43 281.97911 281.97911 Loop time of 66.048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.347 hours/ns, 15.140 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.84 | 65.84 | 65.84 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035522 | 0.035522 | 0.035522 | 0.0 | 0.05 Output | 5.31e-05 | 5.31e-05 | 5.31e-05 | 0.0 | 0.00 Modify | 0.15524 | 0.15524 | 0.15524 | 0.0 | 0.24 Other | | 0.01766 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314574.0 ave 314574 max 314574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314574 Ave neighs/atom = 78.643500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.432381120162, Press = 0.00444530323316501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17515.311 -17515.311 -17655.785 -17655.785 271.75636 271.75636 44073.43 44073.43 281.97911 281.97911 45000 -17518.785 -17518.785 -17656.539 -17656.539 266.49427 266.49427 44099.604 44099.604 -1006.6234 -1006.6234 Loop time of 66.3746 on 1 procs for 1000 steps with 4000 atoms Performance: 1.302 ns/day, 18.437 hours/ns, 15.066 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.167 | 66.167 | 66.167 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035489 | 0.035489 | 0.035489 | 0.0 | 0.05 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.15417 | 0.15417 | 0.15417 | 0.0 | 0.23 Other | | 0.01758 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314804.0 ave 314804 max 314804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314804 Ave neighs/atom = 78.701000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.386163896693, Press = -1.65989488012253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17518.785 -17518.785 -17656.539 -17656.539 266.49427 266.49427 44099.604 44099.604 -1006.6234 -1006.6234 46000 -17513.576 -17513.576 -17657.139 -17657.139 277.7317 277.7317 44023.162 44023.162 2265.9065 2265.9065 Loop time of 66.5004 on 1 procs for 1000 steps with 4000 atoms Performance: 1.299 ns/day, 18.472 hours/ns, 15.038 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.292 | 66.292 | 66.292 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035489 | 0.035489 | 0.035489 | 0.0 | 0.05 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.1548 | 0.1548 | 0.1548 | 0.0 | 0.23 Other | | 0.01775 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314630.0 ave 314630 max 314630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314630 Ave neighs/atom = 78.657500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.384378914923, Press = -0.426793955137007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17513.576 -17513.576 -17657.139 -17657.139 277.7317 277.7317 44023.162 44023.162 2265.9065 2265.9065 47000 -17520.406 -17520.406 -17657.741 -17657.741 265.68472 265.68472 44097.889 44097.889 -1110.7423 -1110.7423 Loop time of 66.4554 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.460 hours/ns, 15.048 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.247 | 66.247 | 66.247 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035695 | 0.035695 | 0.035695 | 0.0 | 0.05 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.15488 | 0.15488 | 0.15488 | 0.0 | 0.23 Other | | 0.01782 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314716.0 ave 314716 max 314716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314716 Ave neighs/atom = 78.679000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.352211671851, Press = 0.279266905232146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17520.406 -17520.406 -17657.741 -17657.741 265.68472 265.68472 44097.889 44097.889 -1110.7423 -1110.7423 48000 -17515.084 -17515.084 -17655.376 -17655.376 271.40525 271.40525 44073.386 44073.386 241.94616 241.94616 Loop time of 66.4411 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.456 hours/ns, 15.051 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.234 | 66.234 | 66.234 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035284 | 0.035284 | 0.035284 | 0.0 | 0.05 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.1544 | 0.1544 | 0.1544 | 0.0 | 0.23 Other | | 0.01778 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314548.0 ave 314548 max 314548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314548 Ave neighs/atom = 78.637000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.301605709256, Press = -1.50887037165182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17515.084 -17515.084 -17655.376 -17655.376 271.40525 271.40525 44073.386 44073.386 241.94616 241.94616 49000 -17517.134 -17517.134 -17656.911 -17656.911 270.40829 270.40829 44050.923 44050.923 1067.1683 1067.1683 Loop time of 67.0927 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.637 hours/ns, 14.905 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.882 | 66.882 | 66.882 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036023 | 0.036023 | 0.036023 | 0.0 | 0.05 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.15631 | 0.15631 | 0.15631 | 0.0 | 0.23 Other | | 0.01793 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314532.0 ave 314532 max 314532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314532 Ave neighs/atom = 78.633000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 44078.5616971155 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0