# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.16519995033741*${_u_distance} variable latticeconst_converted equal 3.16519995033741*1 lattice bcc ${latticeconst_converted} lattice bcc 3.16519995033741 Lattice spacing in x,y,z = 3.1652 3.1652 3.1652 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.652 31.652 31.652) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000221014 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style hybrid/overlay eam/alloy eam/fs pair_coeff * * eam/alloy ./SM_699257350704_000-files/b'FeCrW_d.eam.alloy' W pair_coeff * * eam/fs ./SM_699257350704_000-files/b'FeCrW_s.eam.fs' W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31710.5263471754 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5263471754/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5263471754/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5263471754/(1*1*${_u_distance}) variable V0_metal equal 31710.5263471754/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31710.5263471754*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31710.5263471754 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10777.57 -10777.57 -10842.982 -10842.982 253.15 253.15 31710.526 31710.526 2203.3263 2203.3263 1000 -10710.666 -10710.666 -10781.096 -10781.096 272.57461 272.57461 31786.245 31786.245 -2841.6063 -2841.6063 Loop time of 12.996 on 1 procs for 1000 steps with 2000 atoms Performance: 6.648 ns/day, 3.610 hours/ns, 76.947 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.818 | 12.818 | 12.818 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044491 | 0.044491 | 0.044491 | 0.0 | 0.34 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.12239 | 0.12239 | 0.12239 | 0.0 | 0.94 Other | | 0.01125 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10710.666 -10710.666 -10781.096 -10781.096 272.57461 272.57461 31786.245 31786.245 -2841.6063 -2841.6063 2000 -10710.861 -10710.861 -10775.969 -10775.969 251.97667 251.97667 31751.991 31751.991 642.93828 642.93828 Loop time of 13.1424 on 1 procs for 1000 steps with 2000 atoms Performance: 6.574 ns/day, 3.651 hours/ns, 76.090 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.929 | 12.929 | 12.929 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064562 | 0.064562 | 0.064562 | 0.0 | 0.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13732 | 0.13732 | 0.13732 | 0.0 | 1.04 Other | | 0.01136 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10710.861 -10710.861 -10775.969 -10775.969 251.97667 251.97667 31751.991 31751.991 642.93828 642.93828 3000 -10712.602 -10712.602 -10776.848 -10776.848 248.64073 248.64073 31731.26 31731.26 2440.233 2440.233 Loop time of 13.2399 on 1 procs for 1000 steps with 2000 atoms Performance: 6.526 ns/day, 3.678 hours/ns, 75.529 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.021 | 13.021 | 13.021 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044396 | 0.044396 | 0.044396 | 0.0 | 0.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14276 | 0.14276 | 0.14276 | 0.0 | 1.08 Other | | 0.03148 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10712.602 -10712.602 -10776.848 -10776.848 248.64073 248.64073 31731.26 31731.26 2440.233 2440.233 4000 -10710.829 -10710.829 -10776.293 -10776.293 253.35292 253.35292 31739.192 31739.192 2061.2779 2061.2779 Loop time of 13.1635 on 1 procs for 1000 steps with 2000 atoms Performance: 6.564 ns/day, 3.657 hours/ns, 75.967 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.865 | 12.865 | 12.865 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084377 | 0.084377 | 0.084377 | 0.0 | 0.64 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16299 | 0.16299 | 0.16299 | 0.0 | 1.24 Other | | 0.05133 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10710.829 -10710.829 -10776.293 -10776.293 253.35292 253.35292 31739.192 31739.192 2061.2779 2061.2779 5000 -10712.05 -10712.05 -10778.264 -10778.264 256.25387 256.25387 31707.376 31707.376 5295.5778 5295.5778 Loop time of 13.1098 on 1 procs for 1000 steps with 2000 atoms Performance: 6.590 ns/day, 3.642 hours/ns, 76.279 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.851 | 12.851 | 12.851 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024179 | 0.024179 | 0.024179 | 0.0 | 0.18 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18342 | 0.18342 | 0.18342 | 0.0 | 1.40 Other | | 0.05138 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.686061340815, Press = 108.099050787149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10712.05 -10712.05 -10778.264 -10778.264 256.25387 256.25387 31707.376 31707.376 5295.5778 5295.5778 6000 -10712.266 -10712.266 -10777.236 -10777.236 251.4415 251.4415 31761.572 31761.572 -355.31647 -355.31647 Loop time of 13.0811 on 1 procs for 1000 steps with 2000 atoms Performance: 6.605 ns/day, 3.634 hours/ns, 76.446 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.81 | 12.81 | 12.81 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024235 | 0.024235 | 0.024235 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19545 | 0.19545 | 0.19545 | 0.0 | 1.49 Other | | 0.05127 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.857613904898, Press = 75.6632522551031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10712.266 -10712.266 -10777.236 -10777.236 251.4415 251.4415 31761.572 31761.572 -355.31647 -355.31647 7000 -10711.776 -10711.776 -10778.077 -10778.077 256.59166 256.59166 31763.54 31763.54 -461.48951 -461.48951 Loop time of 13.2545 on 1 procs for 1000 steps with 2000 atoms Performance: 6.519 ns/day, 3.682 hours/ns, 75.446 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.038 | 13.038 | 13.038 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044518 | 0.044518 | 0.044518 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14724 | 0.14724 | 0.14724 | 0.0 | 1.11 Other | | 0.02436 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.035045105921, Press = 1.61906462190277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10711.776 -10711.776 -10778.077 -10778.077 256.59166 256.59166 31763.54 31763.54 -461.48951 -461.48951 8000 -10711.1 -10711.1 -10776.802 -10776.802 254.27358 254.27358 31763.681 31763.681 3.4396476 3.4396476 Loop time of 13.1963 on 1 procs for 1000 steps with 2000 atoms Performance: 6.547 ns/day, 3.666 hours/ns, 75.779 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.036 | 13.036 | 13.036 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024382 | 0.024382 | 0.024382 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12514 | 0.12514 | 0.12514 | 0.0 | 0.95 Other | | 0.01109 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.210353757487, Press = 15.2269772057758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10711.1 -10711.1 -10776.802 -10776.802 254.27358 254.27358 31763.681 31763.681 3.4396476 3.4396476 9000 -10712 -10712 -10776.336 -10776.336 248.98839 248.98839 31771.195 31771.195 -1315.1048 -1315.1048 Loop time of 13.2 on 1 procs for 1000 steps with 2000 atoms Performance: 6.545 ns/day, 3.667 hours/ns, 75.757 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.997 | 12.997 | 12.997 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024413 | 0.024413 | 0.024413 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14711 | 0.14711 | 0.14711 | 0.0 | 1.11 Other | | 0.03139 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.465222319711, Press = 11.2060655160423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10712 -10712 -10776.336 -10776.336 248.98839 248.98839 31771.195 31771.195 -1315.1048 -1315.1048 10000 -10710.874 -10710.874 -10777.168 -10777.168 256.56688 256.56688 31747.899 31747.899 935.45205 935.45205 Loop time of 13.2514 on 1 procs for 1000 steps with 2000 atoms Performance: 6.520 ns/day, 3.681 hours/ns, 75.464 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.047 | 13.047 | 13.047 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044175 | 0.044175 | 0.044175 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14856 | 0.14856 | 0.14856 | 0.0 | 1.12 Other | | 0.01142 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.796513794324, Press = 1.45394809445303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10710.874 -10710.874 -10777.168 -10777.168 256.56688 256.56688 31747.899 31747.899 935.45205 935.45205 11000 -10709.82 -10709.82 -10775.393 -10775.393 253.77589 253.77589 31751.553 31751.553 842.46436 842.46436 Loop time of 13.2159 on 1 procs for 1000 steps with 2000 atoms Performance: 6.538 ns/day, 3.671 hours/ns, 75.666 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.934 | 12.934 | 12.934 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10436 | 0.10436 | 0.10436 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16599 | 0.16599 | 0.16599 | 0.0 | 1.26 Other | | 0.0112 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.442597306095, Press = 8.29278612592268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10709.82 -10709.82 -10775.393 -10775.393 253.77589 253.77589 31751.553 31751.553 842.46436 842.46436 12000 -10713.024 -10713.024 -10778.069 -10778.069 251.72896 251.72896 31776.313 31776.313 -1631.1456 -1631.1456 Loop time of 13.2063 on 1 procs for 1000 steps with 2000 atoms Performance: 6.542 ns/day, 3.668 hours/ns, 75.721 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.925 | 12.925 | 12.925 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10443 | 0.10443 | 0.10443 | 0.0 | 0.79 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12602 | 0.12602 | 0.12602 | 0.0 | 0.95 Other | | 0.05125 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.367810083873, Press = 2.30835641006708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10713.024 -10713.024 -10778.069 -10778.069 251.72896 251.72896 31776.313 31776.313 -1631.1456 -1631.1456 13000 -10706.481 -10706.481 -10775.274 -10775.274 266.23531 266.23531 31818.403 31818.403 -5872.5648 -5872.5648 Loop time of 13.1 on 1 procs for 1000 steps with 2000 atoms Performance: 6.595 ns/day, 3.639 hours/ns, 76.336 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.898 | 12.898 | 12.898 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0444 | 0.0444 | 0.0444 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14577 | 0.14577 | 0.14577 | 0.0 | 1.11 Other | | 0.01142 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.465928141262, Press = 1.45026229955855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10706.481 -10706.481 -10775.274 -10775.274 266.23531 266.23531 31818.403 31818.403 -5872.5648 -5872.5648 14000 -10711.143 -10711.143 -10776.718 -10776.718 253.78239 253.78239 31759.624 31759.624 33.261351 33.261351 Loop time of 13.1499 on 1 procs for 1000 steps with 2000 atoms Performance: 6.570 ns/day, 3.653 hours/ns, 76.046 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.769 | 12.769 | 12.769 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054278 | 0.054278 | 0.054278 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31566 | 0.31566 | 0.31566 | 0.0 | 2.40 Other | | 0.0113 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.588484732151, Press = 6.55213885383271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10711.143 -10711.143 -10776.718 -10776.718 253.78239 253.78239 31759.624 31759.624 33.261351 33.261351 15000 -10712.468 -10712.468 -10777.839 -10777.839 252.99104 252.99104 31780.44 31780.44 -1761.4478 -1761.4478 Loop time of 13.2387 on 1 procs for 1000 steps with 2000 atoms Performance: 6.526 ns/day, 3.677 hours/ns, 75.536 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.046 | 13.046 | 13.046 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044467 | 0.044467 | 0.044467 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10667 | 0.10667 | 0.10667 | 0.0 | 0.81 Other | | 0.04134 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.556062970789, Press = 9.38959309925558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10712.468 -10712.468 -10777.839 -10777.839 252.99104 252.99104 31780.44 31780.44 -1761.4478 -1761.4478 16000 -10708.323 -10708.323 -10775.685 -10775.685 260.69684 260.69684 31779.354 31779.354 -1725.1908 -1725.1908 Loop time of 13.0804 on 1 procs for 1000 steps with 2000 atoms Performance: 6.605 ns/day, 3.633 hours/ns, 76.451 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.798 | 12.798 | 12.798 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044051 | 0.044051 | 0.044051 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22691 | 0.22691 | 0.22691 | 0.0 | 1.73 Other | | 0.01135 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.625681956304, Press = 1.96556182186092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10708.323 -10708.323 -10775.685 -10775.685 260.69684 260.69684 31779.354 31779.354 -1725.1908 -1725.1908 17000 -10711.865 -10711.865 -10777.55 -10777.55 254.20711 254.20711 31769.797 31769.797 -1266.3545 -1266.3545 Loop time of 13.2067 on 1 procs for 1000 steps with 2000 atoms Performance: 6.542 ns/day, 3.669 hours/ns, 75.719 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.011 | 13.011 | 13.011 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044187 | 0.044187 | 0.044187 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14043 | 0.14043 | 0.14043 | 0.0 | 1.06 Other | | 0.01131 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.745906826341, Press = 4.12776020801646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10711.865 -10711.865 -10777.55 -10777.55 254.20711 254.20711 31769.797 31769.797 -1266.3545 -1266.3545 18000 -10709.207 -10709.207 -10776.061 -10776.061 258.73142 258.73142 31760.171 31760.171 154.68956 154.68956 Loop time of 13.2086 on 1 procs for 1000 steps with 2000 atoms Performance: 6.541 ns/day, 3.669 hours/ns, 75.708 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.967 | 12.967 | 12.967 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044291 | 0.044291 | 0.044291 | 0.0 | 0.34 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18604 | 0.18604 | 0.18604 | 0.0 | 1.41 Other | | 0.01116 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.784408327804, Press = 3.61246561884155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10709.207 -10709.207 -10776.061 -10776.061 258.73142 258.73142 31760.171 31760.171 154.68956 154.68956 19000 -10711.912 -10711.912 -10777.221 -10777.221 252.75452 252.75452 31769.644 31769.644 -1431.4681 -1431.4681 Loop time of 13.1208 on 1 procs for 1000 steps with 2000 atoms Performance: 6.585 ns/day, 3.645 hours/ns, 76.215 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.939 | 12.939 | 12.939 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064108 | 0.064108 | 0.064108 | 0.0 | 0.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10634 | 0.10634 | 0.10634 | 0.0 | 0.81 Other | | 0.01122 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.816531064616, Press = 4.82481076404504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10711.912 -10711.912 -10777.221 -10777.221 252.75452 252.75452 31769.644 31769.644 -1431.4681 -1431.4681 20000 -10711.709 -10711.709 -10776.366 -10776.366 250.22882 250.22882 31777.046 31777.046 -1771.8473 -1771.8473 Loop time of 13.3888 on 1 procs for 1000 steps with 2000 atoms Performance: 6.453 ns/day, 3.719 hours/ns, 74.689 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.186 | 13.186 | 13.186 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044521 | 0.044521 | 0.044521 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14695 | 0.14695 | 0.14695 | 0.0 | 1.10 Other | | 0.01159 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.648304159828, Press = 0.0649680094582228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10711.709 -10711.709 -10776.366 -10776.366 250.22882 250.22882 31777.046 31777.046 -1771.8473 -1771.8473 21000 -10713.107 -10713.107 -10777.186 -10777.186 247.99291 247.99291 31716.281 31716.281 3879.8263 3879.8263 Loop time of 13.1196 on 1 procs for 1000 steps with 2000 atoms Performance: 6.586 ns/day, 3.644 hours/ns, 76.222 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.859 | 12.859 | 12.859 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06399 | 0.06399 | 0.06399 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18514 | 0.18514 | 0.18514 | 0.0 | 1.41 Other | | 0.01111 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.578400126529, Press = 6.65092076253438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10713.107 -10713.107 -10777.186 -10777.186 247.99291 247.99291 31716.281 31716.281 3879.8263 3879.8263 22000 -10713.288 -10713.288 -10777.164 -10777.164 247.20623 247.20623 31756.592 31756.592 -33.209328 -33.209328 Loop time of 13.2053 on 1 procs for 1000 steps with 2000 atoms Performance: 6.543 ns/day, 3.668 hours/ns, 75.727 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.873 | 12.873 | 12.873 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13442 | 0.13442 | 0.13442 | 0.0 | 1.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18608 | 0.18608 | 0.18608 | 0.0 | 1.41 Other | | 0.01133 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.475431364638, Press = 2.91695913798501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10713.288 -10713.288 -10777.164 -10777.164 247.20623 247.20623 31756.592 31756.592 -33.209328 -33.209328 23000 -10709.89 -10709.89 -10776.407 -10776.407 257.42834 257.42834 31744.45 31744.45 1576.0291 1576.0291 Loop time of 13.2654 on 1 procs for 1000 steps with 2000 atoms Performance: 6.513 ns/day, 3.685 hours/ns, 75.384 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.963 | 12.963 | 12.963 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024322 | 0.024322 | 0.024322 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26659 | 0.26659 | 0.26659 | 0.0 | 2.01 Other | | 0.01133 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.578549498483, Press = 1.5956253938783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10709.89 -10709.89 -10776.407 -10776.407 257.42834 257.42834 31744.45 31744.45 1576.0291 1576.0291 24000 -10711.431 -10711.431 -10775.998 -10775.998 249.88083 249.88083 31809.118 31809.118 -4950.583 -4950.583 Loop time of 13.1467 on 1 procs for 1000 steps with 2000 atoms Performance: 6.572 ns/day, 3.652 hours/ns, 76.065 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.943 | 12.943 | 12.943 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06424 | 0.06424 | 0.06424 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12784 | 0.12784 | 0.12784 | 0.0 | 0.97 Other | | 0.01135 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.576261111183, Press = 2.82678780251736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10711.431 -10711.431 -10775.998 -10775.998 249.88083 249.88083 31809.118 31809.118 -4950.583 -4950.583 25000 -10708.3 -10708.3 -10775.239 -10775.239 259.06412 259.06412 31763.366 31763.366 183.59832 183.59832 Loop time of 13.3667 on 1 procs for 1000 steps with 2000 atoms Performance: 6.464 ns/day, 3.713 hours/ns, 74.813 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.124 | 13.124 | 13.124 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064433 | 0.064433 | 0.064433 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14656 | 0.14656 | 0.14656 | 0.0 | 1.10 Other | | 0.03134 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.683863893562, Press = 1.76346466866489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10708.3 -10708.3 -10775.239 -10775.239 259.06412 259.06412 31763.366 31763.366 183.59832 183.59832 26000 -10712.266 -10712.266 -10776.956 -10776.956 250.35655 250.35655 31738.572 31738.572 1783.4677 1783.4677 Loop time of 13.2372 on 1 procs for 1000 steps with 2000 atoms Performance: 6.527 ns/day, 3.677 hours/ns, 75.545 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.035 | 13.035 | 13.035 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064193 | 0.064193 | 0.064193 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12639 | 0.12639 | 0.12639 | 0.0 | 0.95 Other | | 0.01137 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.728115750668, Press = 3.77875247974773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10712.266 -10712.266 -10776.956 -10776.956 250.35655 250.35655 31738.572 31738.572 1783.4677 1783.4677 27000 -10714.26 -10714.26 -10777.351 -10777.351 244.16765 244.16765 31754.8 31754.8 375.95171 375.95171 Loop time of 13.0517 on 1 procs for 1000 steps with 2000 atoms Performance: 6.620 ns/day, 3.625 hours/ns, 76.619 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.848 | 12.848 | 12.848 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064693 | 0.064693 | 0.064693 | 0.0 | 0.50 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.12699 | 0.12699 | 0.12699 | 0.0 | 0.97 Other | | 0.01148 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.730530006963, Press = 1.29570718060065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10714.26 -10714.26 -10777.351 -10777.351 244.16765 244.16765 31754.8 31754.8 375.95171 375.95171 28000 -10711.042 -10711.042 -10775.629 -10775.629 249.95886 249.95886 31762.138 31762.138 -512.89698 -512.89698 Loop time of 13.336 on 1 procs for 1000 steps with 2000 atoms Performance: 6.479 ns/day, 3.704 hours/ns, 74.985 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.095 | 13.095 | 13.095 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044169 | 0.044169 | 0.044169 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18568 | 0.18568 | 0.18568 | 0.0 | 1.39 Other | | 0.01134 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.628975845312, Press = 5.01655668416282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10711.042 -10711.042 -10775.629 -10775.629 249.95886 249.95886 31762.138 31762.138 -512.89698 -512.89698 29000 -10713.912 -10713.912 -10776.332 -10776.332 241.57117 241.57117 31789.821 31789.821 -2988.4449 -2988.4449 Loop time of 12.1989 on 1 procs for 1000 steps with 2000 atoms Performance: 7.083 ns/day, 3.389 hours/ns, 81.974 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.017 | 12.017 | 12.017 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024092 | 0.024092 | 0.024092 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14656 | 0.14656 | 0.14656 | 0.0 | 1.20 Other | | 0.0113 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.636492918718, Press = 1.15845472275732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10713.912 -10713.912 -10776.332 -10776.332 241.57117 241.57117 31789.821 31789.821 -2988.4449 -2988.4449 30000 -10710.907 -10710.907 -10777.194 -10777.194 256.53562 256.53562 31723.325 31723.325 3222.0239 3222.0239 Loop time of 11.5831 on 1 procs for 1000 steps with 2000 atoms Performance: 7.459 ns/day, 3.218 hours/ns, 86.333 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.29 | 11.29 | 11.29 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04415 | 0.04415 | 0.04415 | 0.0 | 0.38 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.23776 | 0.23776 | 0.23776 | 0.0 | 2.05 Other | | 0.01137 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.564624784482, Press = 1.61593221605193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10710.907 -10710.907 -10777.194 -10777.194 256.53562 256.53562 31723.325 31723.325 3222.0239 3222.0239 31000 -10715.535 -10715.535 -10778.044 -10778.044 241.91464 241.91464 31757.344 31757.344 -465.08265 -465.08265 Loop time of 12.696 on 1 procs for 1000 steps with 2000 atoms Performance: 6.805 ns/day, 3.527 hours/ns, 78.765 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.554 | 12.554 | 12.554 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024194 | 0.024194 | 0.024194 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10698 | 0.10698 | 0.10698 | 0.0 | 0.84 Other | | 0.01124 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.456747982727, Press = 2.73478170986011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10715.535 -10715.535 -10778.044 -10778.044 241.91464 241.91464 31757.344 31757.344 -465.08265 -465.08265 32000 -10710.934 -10710.934 -10777.376 -10777.376 257.13636 257.13636 31752.37 31752.37 652.15293 652.15293 Loop time of 12.5216 on 1 procs for 1000 steps with 2000 atoms Performance: 6.900 ns/day, 3.478 hours/ns, 79.862 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.319 | 12.319 | 12.319 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024052 | 0.024052 | 0.024052 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14748 | 0.14748 | 0.14748 | 0.0 | 1.18 Other | | 0.03134 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.420632389233, Press = 2.73734827243373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10710.934 -10710.934 -10777.376 -10777.376 257.13636 257.13636 31752.37 31752.37 652.15293 652.15293 33000 -10712.048 -10712.048 -10777.347 -10777.347 252.71175 252.71175 31741.73 31741.73 1183.7003 1183.7003 Loop time of 10.2487 on 1 procs for 1000 steps with 2000 atoms Performance: 8.430 ns/day, 2.847 hours/ns, 97.574 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.005 | 10.005 | 10.005 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084248 | 0.084248 | 0.084248 | 0.0 | 0.82 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14769 | 0.14769 | 0.14769 | 0.0 | 1.44 Other | | 0.01129 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.386131633015, Press = 1.80030880780225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10712.048 -10712.048 -10777.347 -10777.347 252.71175 252.71175 31741.73 31741.73 1183.7003 1183.7003 34000 -10710.25 -10710.25 -10775.221 -10775.221 251.44566 251.44566 31750.212 31750.212 953.42116 953.42116 Loop time of 10.5852 on 1 procs for 1000 steps with 2000 atoms Performance: 8.162 ns/day, 2.940 hours/ns, 94.471 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.382 | 10.382 | 10.382 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044219 | 0.044219 | 0.044219 | 0.0 | 0.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12772 | 0.12772 | 0.12772 | 0.0 | 1.21 Other | | 0.03135 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.357946620325, Press = 2.93855408530097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10710.25 -10710.25 -10775.221 -10775.221 251.44566 251.44566 31750.212 31750.212 953.42116 953.42116 35000 -10712.367 -10712.367 -10775.594 -10775.594 244.69367 244.69367 31808.063 31808.063 -4794.7739 -4794.7739 Loop time of 10.5775 on 1 procs for 1000 steps with 2000 atoms Performance: 8.168 ns/day, 2.938 hours/ns, 94.540 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.375 | 10.375 | 10.375 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043985 | 0.043985 | 0.043985 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1474 | 0.1474 | 0.1474 | 0.0 | 1.39 Other | | 0.01124 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.376128191655, Press = 2.02268957862739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10712.367 -10712.367 -10775.594 -10775.594 244.69367 244.69367 31808.063 31808.063 -4794.7739 -4794.7739 36000 -10708.757 -10708.757 -10775.265 -10775.265 257.39311 257.39311 31728.333 31728.333 3450.8147 3450.8147 Loop time of 11.1927 on 1 procs for 1000 steps with 2000 atoms Performance: 7.719 ns/day, 3.109 hours/ns, 89.344 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.938 | 10.938 | 10.938 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1039 | 0.1039 | 0.1039 | 0.0 | 0.93 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14003 | 0.14003 | 0.14003 | 0.0 | 1.25 Other | | 0.0111 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.391912862879, Press = 1.69704163904975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10708.757 -10708.757 -10775.265 -10775.265 257.39311 257.39311 31728.333 31728.333 3450.8147 3450.8147 37000 -10712.413 -10712.413 -10777.153 -10777.153 250.55069 250.55069 31757.773 31757.773 3.3088675 3.3088675 Loop time of 11.5726 on 1 procs for 1000 steps with 2000 atoms Performance: 7.466 ns/day, 3.215 hours/ns, 86.411 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.371 | 11.371 | 11.371 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043941 | 0.043941 | 0.043941 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14617 | 0.14617 | 0.14617 | 0.0 | 1.26 Other | | 0.01126 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.447387360258, Press = 1.44754854468369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10712.413 -10712.413 -10777.153 -10777.153 250.55069 250.55069 31757.773 31757.773 3.3088675 3.3088675 38000 -10710.654 -10710.654 -10775.413 -10775.413 250.62545 250.62545 31764.158 31764.158 -519.06425 -519.06425 Loop time of 10.7972 on 1 procs for 1000 steps with 2000 atoms Performance: 8.002 ns/day, 2.999 hours/ns, 92.617 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.594 | 10.594 | 10.594 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023909 | 0.023909 | 0.023909 | 0.0 | 0.22 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.16779 | 0.16779 | 0.16779 | 0.0 | 1.55 Other | | 0.01107 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.454245292394, Press = 1.93445165529596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10710.654 -10710.654 -10775.413 -10775.413 250.62545 250.62545 31764.158 31764.158 -519.06425 -519.06425 39000 -10713.303 -10713.303 -10777.721 -10777.721 249.30316 249.30316 31789.28 31789.28 -3200.1988 -3200.1988 Loop time of 10.5439 on 1 procs for 1000 steps with 2000 atoms Performance: 8.194 ns/day, 2.929 hours/ns, 94.841 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.302 | 10.302 | 10.302 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024102 | 0.024102 | 0.024102 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18659 | 0.18659 | 0.18659 | 0.0 | 1.77 Other | | 0.03129 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.455793934103, Press = 0.770967698958559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10713.303 -10713.303 -10777.721 -10777.721 249.30316 249.30316 31789.28 31789.28 -3200.1988 -3200.1988 40000 -10710.572 -10710.572 -10775.837 -10775.837 252.5829 252.5829 31730.826 31730.826 2941.6207 2941.6207 Loop time of 12.3936 on 1 procs for 1000 steps with 2000 atoms Performance: 6.971 ns/day, 3.443 hours/ns, 80.687 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.061 | 12.061 | 12.061 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084349 | 0.084349 | 0.084349 | 0.0 | 0.68 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23753 | 0.23753 | 0.23753 | 0.0 | 1.92 Other | | 0.01114 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.468823664105, Press = 0.292619073689747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10710.572 -10710.572 -10775.837 -10775.837 252.5829 252.5829 31730.826 31730.826 2941.6207 2941.6207 41000 -10710.822 -10710.822 -10775.901 -10775.901 251.86523 251.86523 31767.661 31767.661 -920.92913 -920.92913 Loop time of 9.32419 on 1 procs for 1000 steps with 2000 atoms Performance: 9.266 ns/day, 2.590 hours/ns, 107.248 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1624 | 9.1624 | 9.1624 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02406 | 0.02406 | 0.02406 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12653 | 0.12653 | 0.12653 | 0.0 | 1.36 Other | | 0.0112 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.465033504531, Press = 1.47947454233261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10710.822 -10710.822 -10775.901 -10775.901 251.86523 251.86523 31767.661 31767.661 -920.92913 -920.92913 42000 -10709.458 -10709.458 -10774.564 -10774.564 251.96705 251.96705 31767.211 31767.211 -707.02304 -707.02304 Loop time of 10.4233 on 1 procs for 1000 steps with 2000 atoms Performance: 8.289 ns/day, 2.895 hours/ns, 95.939 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.238 | 10.238 | 10.238 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043795 | 0.043795 | 0.043795 | 0.0 | 0.42 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.13014 | 0.13014 | 0.13014 | 0.0 | 1.25 Other | | 0.01106 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.529836469435, Press = 1.53095047323489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10709.458 -10709.458 -10774.564 -10774.564 251.96705 251.96705 31767.211 31767.211 -707.02304 -707.02304 43000 -10711.108 -10711.108 -10774.387 -10774.387 244.89584 244.89584 31759.424 31759.424 -237.73126 -237.73126 Loop time of 11.4035 on 1 procs for 1000 steps with 2000 atoms Performance: 7.577 ns/day, 3.168 hours/ns, 87.692 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.181 | 11.181 | 11.181 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064085 | 0.064085 | 0.064085 | 0.0 | 0.56 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.12718 | 0.12718 | 0.12718 | 0.0 | 1.12 Other | | 0.03116 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.535675433971, Press = 0.481778888692043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10711.108 -10711.108 -10774.387 -10774.387 244.89584 244.89584 31759.424 31759.424 -237.73126 -237.73126 44000 -10709.664 -10709.664 -10774.949 -10774.949 252.65982 252.65982 31762.877 31762.877 8.1758747 8.1758747 Loop time of 10.6794 on 1 procs for 1000 steps with 2000 atoms Performance: 8.090 ns/day, 2.967 hours/ns, 93.638 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.474 | 10.474 | 10.474 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064263 | 0.064263 | 0.064263 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1299 | 0.1299 | 0.1299 | 0.0 | 1.22 Other | | 0.01126 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.517249220893, Press = 2.19404673114273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10709.664 -10709.664 -10774.949 -10774.949 252.65982 252.65982 31762.877 31762.877 8.1758747 8.1758747 45000 -10710.097 -10710.097 -10775.242 -10775.242 252.11933 252.11933 31743.015 31743.015 1588.8657 1588.8657 Loop time of 10.5672 on 1 procs for 1000 steps with 2000 atoms Performance: 8.176 ns/day, 2.935 hours/ns, 94.632 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.385 | 10.385 | 10.385 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024078 | 0.024078 | 0.024078 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14735 | 0.14735 | 0.14735 | 0.0 | 1.39 Other | | 0.01121 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.571914053415, Press = 0.552207264006084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10710.097 -10710.097 -10775.242 -10775.242 252.11933 252.11933 31743.015 31743.015 1588.8657 1588.8657 46000 -10711.667 -10711.667 -10777.192 -10777.192 253.58842 253.58842 31731.175 31731.175 2457.8179 2457.8179 Loop time of 13.5597 on 1 procs for 1000 steps with 2000 atoms Performance: 6.372 ns/day, 3.767 hours/ns, 73.748 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.307 | 13.307 | 13.307 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04403 | 0.04403 | 0.04403 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19763 | 0.19763 | 0.19763 | 0.0 | 1.46 Other | | 0.01138 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.554016216165, Press = 1.75535549082524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10711.667 -10711.667 -10777.192 -10777.192 253.58842 253.58842 31731.175 31731.175 2457.8179 2457.8179 47000 -10711.775 -10711.775 -10777.181 -10777.181 253.12912 253.12912 31789.734 31789.734 -3016.6816 -3016.6816 Loop time of 14.0468 on 1 procs for 1000 steps with 2000 atoms Performance: 6.151 ns/day, 3.902 hours/ns, 71.191 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.803 | 13.803 | 13.803 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044039 | 0.044039 | 0.044039 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18813 | 0.18813 | 0.18813 | 0.0 | 1.34 Other | | 0.01122 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.551614089074, Press = 0.180521036439435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10711.775 -10711.775 -10777.181 -10777.181 253.12912 253.12912 31789.734 31789.734 -3016.6816 -3016.6816 48000 -10712.422 -10712.422 -10778.579 -10778.579 256.03689 256.03689 31747.745 31747.745 1443.7768 1443.7768 Loop time of 12.9547 on 1 procs for 1000 steps with 2000 atoms Performance: 6.669 ns/day, 3.599 hours/ns, 77.192 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.623 | 12.623 | 12.623 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091173 | 0.091173 | 0.091173 | 0.0 | 0.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20941 | 0.20941 | 0.20941 | 0.0 | 1.62 Other | | 0.03114 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.482753744774, Press = 1.43130353259742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10712.422 -10712.422 -10778.579 -10778.579 256.03689 256.03689 31747.745 31747.745 1443.7768 1443.7768 49000 -10710.934 -10710.934 -10777.288 -10777.288 256.79732 256.79732 31792.54 31792.54 -3002.1069 -3002.1069 Loop time of 13.9666 on 1 procs for 1000 steps with 2000 atoms Performance: 6.186 ns/day, 3.880 hours/ns, 71.599 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.613 | 13.613 | 13.613 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083734 | 0.083734 | 0.083734 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23858 | 0.23858 | 0.23858 | 0.0 | 1.71 Other | | 0.03119 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.467983123594, Press = 1.63570568612251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10710.934 -10710.934 -10777.288 -10777.288 256.79732 256.79732 31792.54 31792.54 -3002.1069 -3002.1069 50000 -10711.658 -10711.658 -10775.3 -10775.3 246.30479 246.30479 31757.637 31757.637 215.13949 215.13949 Loop time of 13.7649 on 1 procs for 1000 steps with 2000 atoms Performance: 6.277 ns/day, 3.824 hours/ns, 72.649 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.519 | 13.519 | 13.519 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066233 | 0.066233 | 0.066233 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16837 | 0.16837 | 0.16837 | 0.0 | 1.22 Other | | 0.01122 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.408330545883, Press = 0.939458494283127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10711.658 -10711.658 -10775.3 -10775.3 246.30479 246.30479 31757.637 31757.637 215.13949 215.13949 51000 -10714.172 -10714.172 -10776.404 -10776.404 240.84547 240.84547 31748.162 31748.162 1133.7261 1133.7261 Loop time of 13.7163 on 1 procs for 1000 steps with 2000 atoms Performance: 6.299 ns/day, 3.810 hours/ns, 72.906 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.464 | 13.464 | 13.464 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053626 | 0.053626 | 0.053626 | 0.0 | 0.39 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.16772 | 0.16772 | 0.16772 | 0.0 | 1.22 Other | | 0.03116 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.385018196462, Press = 1.24082221140968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10714.172 -10714.172 -10776.404 -10776.404 240.84547 240.84547 31748.162 31748.162 1133.7261 1133.7261 52000 -10710.267 -10710.267 -10776.387 -10776.387 255.8947 255.8947 31730.278 31730.278 3381.9567 3381.9567 Loop time of 12.7975 on 1 procs for 1000 steps with 2000 atoms Performance: 6.751 ns/day, 3.555 hours/ns, 78.140 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.594 | 12.594 | 12.594 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02362 | 0.02362 | 0.02362 | 0.0 | 0.18 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16915 | 0.16915 | 0.16915 | 0.0 | 1.32 Other | | 0.01113 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.395538829672, Press = 1.30564699866742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10710.267 -10710.267 -10776.387 -10776.387 255.8947 255.8947 31730.278 31730.278 3381.9567 3381.9567 53000 -10709.024 -10709.024 -10775.73 -10775.73 258.15636 258.15636 31770.512 31770.512 -855.34083 -855.34083 Loop time of 12.914 on 1 procs for 1000 steps with 2000 atoms Performance: 6.690 ns/day, 3.587 hours/ns, 77.435 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.67 | 12.67 | 12.67 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043535 | 0.043535 | 0.043535 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18979 | 0.18979 | 0.18979 | 0.0 | 1.47 Other | | 0.01107 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.409000486321, Press = 1.50133358881596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10709.024 -10709.024 -10775.73 -10775.73 258.15636 258.15636 31770.512 31770.512 -855.34083 -855.34083 54000 -10712.873 -10712.873 -10779.245 -10779.245 256.86654 256.86654 31756.947 31756.947 525.36406 525.36406 Loop time of 13.0854 on 1 procs for 1000 steps with 2000 atoms Performance: 6.603 ns/day, 3.635 hours/ns, 76.421 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.841 | 12.841 | 12.841 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043753 | 0.043753 | 0.043753 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18968 | 0.18968 | 0.18968 | 0.0 | 1.45 Other | | 0.01114 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.420035065461, Press = 0.457430109145781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10712.873 -10712.873 -10779.245 -10779.245 256.86654 256.86654 31756.947 31756.947 525.36406 525.36406 55000 -10710.768 -10710.768 -10776.213 -10776.213 253.27978 253.27978 31733.175 31733.175 2644.0386 2644.0386 Loop time of 13.0498 on 1 procs for 1000 steps with 2000 atoms Performance: 6.621 ns/day, 3.625 hours/ns, 76.629 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.746 | 12.746 | 12.746 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06366 | 0.06366 | 0.06366 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22887 | 0.22887 | 0.22887 | 0.0 | 1.75 Other | | 0.01121 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.453407628682, Press = 0.645595820568507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10710.768 -10710.768 -10776.213 -10776.213 253.27978 253.27978 31733.175 31733.175 2644.0386 2644.0386 56000 -10711.59 -10711.59 -10776.887 -10776.887 252.70607 252.70607 31749.778 31749.778 606.62986 606.62986 Loop time of 13.0708 on 1 procs for 1000 steps with 2000 atoms Performance: 6.610 ns/day, 3.631 hours/ns, 76.507 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.847 | 12.847 | 12.847 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023627 | 0.023627 | 0.023627 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18939 | 0.18939 | 0.18939 | 0.0 | 1.45 Other | | 0.01114 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.466203105051, Press = 1.8076728247793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10711.59 -10711.59 -10776.887 -10776.887 252.70607 252.70607 31749.778 31749.778 606.62986 606.62986 57000 -10711.702 -10711.702 -10777.154 -10777.154 253.30654 253.30654 31755.434 31755.434 319.34828 319.34828 Loop time of 12.9869 on 1 procs for 1000 steps with 2000 atoms Performance: 6.653 ns/day, 3.607 hours/ns, 77.001 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.642 | 12.642 | 12.642 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084079 | 0.084079 | 0.084079 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2493 | 0.2493 | 0.2493 | 0.0 | 1.92 Other | | 0.01112 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.469865855946, Press = 0.792391818835877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10711.702 -10711.702 -10777.154 -10777.154 253.30654 253.30654 31755.434 31755.434 319.34828 319.34828 58000 -10710.938 -10710.938 -10776.339 -10776.339 253.10632 253.10632 31757.89 31757.89 676.13806 676.13806 Loop time of 12.9821 on 1 procs for 1000 steps with 2000 atoms Performance: 6.655 ns/day, 3.606 hours/ns, 77.029 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.679 | 12.679 | 12.679 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10349 | 0.10349 | 0.10349 | 0.0 | 0.80 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1884 | 0.1884 | 0.1884 | 0.0 | 1.45 Other | | 0.01104 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.45113934227, Press = 2.5226403623091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10710.938 -10710.938 -10776.339 -10776.339 253.10632 253.10632 31757.89 31757.89 676.13806 676.13806 59000 -10709.911 -10709.911 -10776.813 -10776.813 258.9147 258.9147 31765.938 31765.938 -289.60997 -289.60997 Loop time of 13.1486 on 1 procs for 1000 steps with 2000 atoms Performance: 6.571 ns/day, 3.652 hours/ns, 76.054 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.895 | 12.895 | 12.895 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063897 | 0.063897 | 0.063897 | 0.0 | 0.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13872 | 0.13872 | 0.13872 | 0.0 | 1.06 Other | | 0.05114 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.486851084367, Press = 0.901857177500522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10709.911 -10709.911 -10776.813 -10776.813 258.9147 258.9147 31765.938 31765.938 -289.60997 -289.60997 60000 -10710.014 -10710.014 -10775.439 -10775.439 253.19805 253.19805 31762.311 31762.311 -2.1495367 -2.1495367 Loop time of 13.0775 on 1 procs for 1000 steps with 2000 atoms Performance: 6.607 ns/day, 3.633 hours/ns, 76.467 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.914 | 12.914 | 12.914 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043495 | 0.043495 | 0.043495 | 0.0 | 0.33 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.10845 | 0.10845 | 0.10845 | 0.0 | 0.83 Other | | 0.0112 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.493732643416, Press = 1.07064322985676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10710.014 -10710.014 -10775.439 -10775.439 253.19805 253.19805 31762.311 31762.311 -2.1495367 -2.1495367 61000 -10713.116 -10713.116 -10778.174 -10778.174 251.78401 251.78401 31786.283 31786.283 -2604.756 -2604.756 Loop time of 13.1099 on 1 procs for 1000 steps with 2000 atoms Performance: 6.590 ns/day, 3.642 hours/ns, 76.278 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.816 | 12.816 | 12.816 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083566 | 0.083566 | 0.083566 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17917 | 0.17917 | 0.17917 | 0.0 | 1.37 Other | | 0.03116 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.518624861492, Press = 1.1765914948903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10713.116 -10713.116 -10778.174 -10778.174 251.78401 251.78401 31786.283 31786.283 -2604.756 -2604.756 62000 -10710.212 -10710.212 -10775.341 -10775.341 252.05517 252.05517 31746.015 31746.015 1880.0104 1880.0104 Loop time of 13.1443 on 1 procs for 1000 steps with 2000 atoms Performance: 6.573 ns/day, 3.651 hours/ns, 76.079 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.88 | 12.88 | 12.88 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043771 | 0.043771 | 0.043771 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18927 | 0.18927 | 0.18927 | 0.0 | 1.44 Other | | 0.03113 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.503363318642, Press = -0.37302216451891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10710.212 -10710.212 -10775.341 -10775.341 252.05517 252.05517 31746.015 31746.015 1880.0104 1880.0104 63000 -10713.168 -10713.168 -10778.061 -10778.061 251.1441 251.1441 31760.449 31760.449 7.1738286 7.1738286 Loop time of 13.1026 on 1 procs for 1000 steps with 2000 atoms Performance: 6.594 ns/day, 3.640 hours/ns, 76.321 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.798 | 12.798 | 12.798 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043622 | 0.043622 | 0.043622 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24943 | 0.24943 | 0.24943 | 0.0 | 1.90 Other | | 0.0112 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.46399430989, Press = 1.49483141258909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10713.168 -10713.168 -10778.061 -10778.061 251.1441 251.1441 31760.449 31760.449 7.1738286 7.1738286 64000 -10709.98 -10709.98 -10776.85 -10776.85 258.79625 258.79625 31769.069 31769.069 -736.41904 -736.41904 Loop time of 13.0456 on 1 procs for 1000 steps with 2000 atoms Performance: 6.623 ns/day, 3.624 hours/ns, 76.654 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.733 | 12.733 | 12.733 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023548 | 0.023548 | 0.023548 | 0.0 | 0.18 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25839 | 0.25839 | 0.25839 | 0.0 | 1.98 Other | | 0.03109 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.415810136282, Press = 1.06246463683754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10709.98 -10709.98 -10776.85 -10776.85 258.79625 258.79625 31769.069 31769.069 -736.41904 -736.41904 65000 -10713.67 -10713.67 -10776.46 -10776.46 243.00106 243.00106 31760.516 31760.516 56.549542 56.549542 Loop time of 13.2875 on 1 procs for 1000 steps with 2000 atoms Performance: 6.502 ns/day, 3.691 hours/ns, 75.259 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.017 | 13.017 | 13.017 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043722 | 0.043722 | 0.043722 | 0.0 | 0.33 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21527 | 0.21527 | 0.21527 | 0.0 | 1.62 Other | | 0.01115 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.39727767031, Press = 1.31121159359945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10713.67 -10713.67 -10776.46 -10776.46 243.00106 243.00106 31760.516 31760.516 56.549542 56.549542 66000 -10711.025 -10711.025 -10777.008 -10777.008 255.36124 255.36124 31751.959 31751.959 975.39938 975.39938 Loop time of 12.7625 on 1 procs for 1000 steps with 2000 atoms Performance: 6.770 ns/day, 3.545 hours/ns, 78.354 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.558 | 12.558 | 12.558 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043726 | 0.043726 | 0.043726 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12928 | 0.12928 | 0.12928 | 0.0 | 1.01 Other | | 0.03118 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.388597792616, Press = 0.420008917576803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10711.025 -10711.025 -10777.008 -10777.008 255.36124 255.36124 31751.959 31751.959 975.39938 975.39938 67000 -10711.809 -10711.809 -10777.367 -10777.367 253.71567 253.71567 31782.174 31782.174 -1969.1186 -1969.1186 Loop time of 11.9982 on 1 procs for 1000 steps with 2000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.346 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.774 | 11.774 | 11.774 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063618 | 0.063618 | 0.063618 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14946 | 0.14946 | 0.14946 | 0.0 | 1.25 Other | | 0.01113 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.392876289008, Press = 1.19565970542037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10711.809 -10711.809 -10777.367 -10777.367 253.71567 253.71567 31782.174 31782.174 -1969.1186 -1969.1186 68000 -10711.041 -10711.041 -10774.913 -10774.913 247.19009 247.19009 31793.016 31793.016 -2500.0099 -2500.0099 Loop time of 12.669 on 1 procs for 1000 steps with 2000 atoms Performance: 6.820 ns/day, 3.519 hours/ns, 78.933 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.485 | 12.485 | 12.485 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024216 | 0.024216 | 0.024216 | 0.0 | 0.19 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14862 | 0.14862 | 0.14862 | 0.0 | 1.17 Other | | 0.01106 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.385797600655, Press = 0.543129497010488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10711.041 -10711.041 -10774.913 -10774.913 247.19009 247.19009 31793.016 31793.016 -2500.0099 -2500.0099 69000 -10712.455 -10712.455 -10778.505 -10778.505 255.62229 255.62229 31764.786 31764.786 -235.92741 -235.92741 Loop time of 13.0696 on 1 procs for 1000 steps with 2000 atoms Performance: 6.611 ns/day, 3.630 hours/ns, 76.513 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.786 | 12.786 | 12.786 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043863 | 0.043863 | 0.043863 | 0.0 | 0.34 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2085 | 0.2085 | 0.2085 | 0.0 | 1.60 Other | | 0.03105 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.398758148471, Press = 0.536565955000888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10712.455 -10712.455 -10778.505 -10778.505 255.62229 255.62229 31764.786 31764.786 -235.92741 -235.92741 70000 -10711.679 -10711.679 -10776.734 -10776.734 251.77178 251.77178 31777.261 31777.261 -1717.2025 -1717.2025 Loop time of 12.2909 on 1 procs for 1000 steps with 2000 atoms Performance: 7.030 ns/day, 3.414 hours/ns, 81.361 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.052 | 12.052 | 12.052 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063774 | 0.063774 | 0.063774 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16375 | 0.16375 | 0.16375 | 0.0 | 1.33 Other | | 0.01095 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.392463373412, Press = 0.353230977491731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10711.679 -10711.679 -10776.734 -10776.734 251.77178 251.77178 31777.261 31777.261 -1717.2025 -1717.2025 71000 -10710.655 -10710.655 -10777.206 -10777.206 257.55915 257.55915 31780.696 31780.696 -1659.8584 -1659.8584 Loop time of 13.1416 on 1 procs for 1000 steps with 2000 atoms Performance: 6.575 ns/day, 3.650 hours/ns, 76.094 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.798 | 12.798 | 12.798 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043661 | 0.043661 | 0.043661 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23889 | 0.23889 | 0.23889 | 0.0 | 1.82 Other | | 0.06109 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.395763173283, Press = 0.213229801395099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10710.655 -10710.655 -10777.206 -10777.206 257.55915 257.55915 31780.696 31780.696 -1659.8584 -1659.8584 72000 -10713.934 -10713.934 -10778.896 -10778.896 251.41045 251.41045 31758.58 31758.58 -338.97643 -338.97643 Loop time of 13.0622 on 1 procs for 1000 steps with 2000 atoms Performance: 6.614 ns/day, 3.628 hours/ns, 76.557 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.818 | 12.818 | 12.818 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063827 | 0.063827 | 0.063827 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14915 | 0.14915 | 0.14915 | 0.0 | 1.14 Other | | 0.03111 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.383990457641, Press = 0.670549502320436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10713.934 -10713.934 -10778.896 -10778.896 251.41045 251.41045 31758.58 31758.58 -338.97643 -338.97643 73000 -10710.918 -10710.918 -10776.753 -10776.753 254.78869 254.78869 31795.311 31795.311 -3640.5145 -3640.5145 Loop time of 13.0515 on 1 procs for 1000 steps with 2000 atoms Performance: 6.620 ns/day, 3.625 hours/ns, 76.620 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.799 | 12.799 | 12.799 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043666 | 0.043666 | 0.043666 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16788 | 0.16788 | 0.16788 | 0.0 | 1.29 Other | | 0.0412 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.367090298819, Press = 1.14919868028637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10710.918 -10710.918 -10776.753 -10776.753 254.78869 254.78869 31795.311 31795.311 -3640.5145 -3640.5145 74000 -10713.969 -10713.969 -10776.893 -10776.893 243.52378 243.52378 31746.566 31746.566 1920.6178 1920.6178 Loop time of 12.7725 on 1 procs for 1000 steps with 2000 atoms Performance: 6.765 ns/day, 3.548 hours/ns, 78.293 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.569 | 12.569 | 12.569 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063811 | 0.063811 | 0.063811 | 0.0 | 0.50 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10838 | 0.10838 | 0.10838 | 0.0 | 0.85 Other | | 0.03112 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.321308319359, Press = 0.710432625187581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10713.969 -10713.969 -10776.893 -10776.893 243.52378 243.52378 31746.566 31746.566 1920.6178 1920.6178 75000 -10710.759 -10710.759 -10776.887 -10776.887 255.92287 255.92287 31767.163 31767.163 -447.51607 -447.51607 Loop time of 13.0936 on 1 procs for 1000 steps with 2000 atoms Performance: 6.599 ns/day, 3.637 hours/ns, 76.373 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.91 | 12.91 | 12.91 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023636 | 0.023636 | 0.023636 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14875 | 0.14875 | 0.14875 | 0.0 | 1.14 Other | | 0.01108 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.311702893569, Press = 0.698304381595939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10710.759 -10710.759 -10776.887 -10776.887 255.92287 255.92287 31767.163 31767.163 -447.51607 -447.51607 76000 -10709.657 -10709.657 -10775.219 -10775.219 253.72979 253.72979 31754.457 31754.457 844.64514 844.64514 Loop time of 11.8559 on 1 procs for 1000 steps with 2000 atoms Performance: 7.288 ns/day, 3.293 hours/ns, 84.346 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.653 | 11.653 | 11.653 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063649 | 0.063649 | 0.063649 | 0.0 | 0.54 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.12818 | 0.12818 | 0.12818 | 0.0 | 1.08 Other | | 0.01095 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.305202260963, Press = 1.02073638323264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10709.657 -10709.657 -10775.219 -10775.219 253.72979 253.72979 31754.457 31754.457 844.64514 844.64514 77000 -10711.146 -10711.146 -10775.617 -10775.617 249.50851 249.50851 31776.499 31776.499 -843.80377 -843.80377 Loop time of 12.9094 on 1 procs for 1000 steps with 2000 atoms Performance: 6.693 ns/day, 3.586 hours/ns, 77.463 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.696 | 12.696 | 12.696 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02339 | 0.02339 | 0.02339 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17857 | 0.17857 | 0.17857 | 0.0 | 1.38 Other | | 0.01095 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.344437798135, Press = 0.258033891608676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10711.146 -10711.146 -10775.617 -10775.617 249.50851 249.50851 31776.499 31776.499 -843.80377 -843.80377 78000 -10709.996 -10709.996 -10775.115 -10775.115 252.01393 252.01393 31727.164 31727.164 3680.577 3680.577 Loop time of 12.5633 on 1 procs for 1000 steps with 2000 atoms Performance: 6.877 ns/day, 3.490 hours/ns, 79.597 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.27 | 12.27 | 12.27 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043707 | 0.043707 | 0.043707 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22857 | 0.22857 | 0.22857 | 0.0 | 1.82 Other | | 0.0213 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.351052423262, Press = 1.17686856387278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10709.996 -10709.996 -10775.115 -10775.115 252.01393 252.01393 31727.164 31727.164 3680.577 3680.577 79000 -10709.75 -10709.75 -10777.084 -10777.084 260.58848 260.58848 31761.222 31761.222 171.78229 171.78229 Loop time of 12.6675 on 1 procs for 1000 steps with 2000 atoms Performance: 6.821 ns/day, 3.519 hours/ns, 78.942 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.462 | 12.462 | 12.462 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044661 | 0.044661 | 0.044661 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12869 | 0.12869 | 0.12869 | 0.0 | 1.02 Other | | 0.0318 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.369098031666, Press = 0.473493224543882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10709.75 -10709.75 -10777.084 -10777.084 260.58848 260.58848 31761.222 31761.222 171.78229 171.78229 80000 -10710.164 -10710.164 -10776.401 -10776.401 256.34515 256.34515 31754.994 31754.994 717.60283 717.60283 Loop time of 13.008 on 1 procs for 1000 steps with 2000 atoms Performance: 6.642 ns/day, 3.613 hours/ns, 76.876 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.825 | 12.825 | 12.825 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023687 | 0.023687 | 0.023687 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1479 | 0.1479 | 0.1479 | 0.0 | 1.14 Other | | 0.01091 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.355479350465, Press = 0.439789256758994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10710.164 -10710.164 -10776.401 -10776.401 256.34515 256.34515 31754.994 31754.994 717.60283 717.60283 81000 -10711.698 -10711.698 -10776.892 -10776.892 252.30907 252.30907 31794.278 31794.278 -3084.24 -3084.24 Loop time of 11.3702 on 1 procs for 1000 steps with 2000 atoms Performance: 7.599 ns/day, 3.158 hours/ns, 87.949 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.182 | 11.182 | 11.182 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043722 | 0.043722 | 0.043722 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13301 | 0.13301 | 0.13301 | 0.0 | 1.17 Other | | 0.01105 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.378773841102, Press = 0.104622781194272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -10711.698 -10711.698 -10776.892 -10776.892 252.30907 252.30907 31794.278 31794.278 -3084.24 -3084.24 82000 -10712.923 -10712.923 -10778.088 -10778.088 252.19894 252.19894 31750.258 31750.258 1291.0218 1291.0218 Loop time of 12.9294 on 1 procs for 1000 steps with 2000 atoms Performance: 6.682 ns/day, 3.591 hours/ns, 77.343 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.7 | 12.7 | 12.7 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043527 | 0.043527 | 0.043527 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15468 | 0.15468 | 0.15468 | 0.0 | 1.20 Other | | 0.03099 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.390292698538, Press = 0.341460278450304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -10712.923 -10712.923 -10778.088 -10778.088 252.19894 252.19894 31750.258 31750.258 1291.0218 1291.0218 83000 -10710.973 -10710.973 -10776.501 -10776.501 253.59694 253.59694 31749.617 31749.617 678.45963 678.45963 Loop time of 12.6896 on 1 procs for 1000 steps with 2000 atoms Performance: 6.809 ns/day, 3.525 hours/ns, 78.805 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.467 | 12.467 | 12.467 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043588 | 0.043588 | 0.043588 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14993 | 0.14993 | 0.14993 | 0.0 | 1.18 Other | | 0.02916 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.38895832028, Press = 0.412181811510756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -10710.973 -10710.973 -10776.501 -10776.501 253.59694 253.59694 31749.617 31749.617 678.45963 678.45963 84000 -10713.856 -10713.856 -10778.052 -10778.052 248.44456 248.44456 31781.173 31781.173 -1855.3462 -1855.3462 Loop time of 12.1362 on 1 procs for 1000 steps with 2000 atoms Performance: 7.119 ns/day, 3.371 hours/ns, 82.398 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.973 | 11.973 | 11.973 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043616 | 0.043616 | 0.043616 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10806 | 0.10806 | 0.10806 | 0.0 | 0.89 Other | | 0.01108 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.384710064218, Press = 0.977251044764342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -10713.856 -10713.856 -10778.052 -10778.052 248.44456 248.44456 31781.173 31781.173 -1855.3462 -1855.3462 85000 -10710.985 -10710.985 -10776.82 -10776.82 254.78806 254.78806 31749.31 31749.31 1286.3305 1286.3305 Loop time of 10.9566 on 1 procs for 1000 steps with 2000 atoms Performance: 7.886 ns/day, 3.043 hours/ns, 91.269 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.644 | 10.644 | 10.644 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083673 | 0.083673 | 0.083673 | 0.0 | 0.76 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21827 | 0.21827 | 0.21827 | 0.0 | 1.99 Other | | 0.01109 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.34839639617, Press = 0.418343928115738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -10710.985 -10710.985 -10776.82 -10776.82 254.78806 254.78806 31749.31 31749.31 1286.3305 1286.3305 86000 -10715.022 -10715.022 -10778.307 -10778.307 244.91994 244.91994 31788.47 31788.47 -2930.3055 -2930.3055 Loop time of 11.2292 on 1 procs for 1000 steps with 2000 atoms Performance: 7.694 ns/day, 3.119 hours/ns, 89.054 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.027 | 11.027 | 11.027 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023215 | 0.023215 | 0.023215 | 0.0 | 0.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16804 | 0.16804 | 0.16804 | 0.0 | 1.50 Other | | 0.01095 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.3328714012, Press = 0.969546046081649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -10715.022 -10715.022 -10778.307 -10778.307 244.91994 244.91994 31788.47 31788.47 -2930.3055 -2930.3055 87000 -10710.708 -10710.708 -10777.321 -10777.321 257.79941 257.79941 31736.724 31736.724 3006.7815 3006.7815 Loop time of 10.8503 on 1 procs for 1000 steps with 2000 atoms Performance: 7.963 ns/day, 3.014 hours/ns, 92.163 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.687 | 10.687 | 10.687 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043467 | 0.043467 | 0.043467 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10914 | 0.10914 | 0.10914 | 0.0 | 1.01 Other | | 0.01104 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.309509597686, Press = 0.582060743759027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -10710.708 -10710.708 -10777.321 -10777.321 257.79941 257.79941 31736.724 31736.724 3006.7815 3006.7815 88000 -10711.913 -10711.913 -10777.328 -10777.328 253.16407 253.16407 31768.186 31768.186 -1118.8871 -1118.8871 Loop time of 11.3448 on 1 procs for 1000 steps with 2000 atoms Performance: 7.616 ns/day, 3.151 hours/ns, 88.146 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.121 | 11.121 | 11.121 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023586 | 0.023586 | 0.023586 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16867 | 0.16867 | 0.16867 | 0.0 | 1.49 Other | | 0.03111 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.302941214016, Press = 0.839027213699729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -10711.913 -10711.913 -10777.328 -10777.328 253.16407 253.16407 31768.186 31768.186 -1118.8871 -1118.8871 89000 -10710.993 -10710.993 -10776.847 -10776.847 254.86044 254.86044 31753.846 31753.846 870.22065 870.22065 Loop time of 10.0843 on 1 procs for 1000 steps with 2000 atoms Performance: 8.568 ns/day, 2.801 hours/ns, 99.164 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9012 | 9.9012 | 9.9012 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043188 | 0.043188 | 0.043188 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12895 | 0.12895 | 0.12895 | 0.0 | 1.28 Other | | 0.01091 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.322345202133, Press = 0.681632355427526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -10710.993 -10710.993 -10776.847 -10776.847 254.86044 254.86044 31753.846 31753.846 870.22065 870.22065 90000 -10714.431 -10714.431 -10779.076 -10779.076 250.18124 250.18124 31769.256 31769.256 -1050.9329 -1050.9329 Loop time of 12.6042 on 1 procs for 1000 steps with 2000 atoms Performance: 6.855 ns/day, 3.501 hours/ns, 79.339 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.32 | 12.32 | 12.32 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063512 | 0.063512 | 0.063512 | 0.0 | 0.50 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18941 | 0.18941 | 0.18941 | 0.0 | 1.50 Other | | 0.03094 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.321468466708, Press = 0.949679607765925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -10714.431 -10714.431 -10779.076 -10779.076 250.18124 250.18124 31769.256 31769.256 -1050.9329 -1050.9329 91000 -10710.74 -10710.74 -10775.174 -10775.174 249.36619 249.36619 31737.711 31737.711 2658.9192 2658.9192 Loop time of 12.993 on 1 procs for 1000 steps with 2000 atoms Performance: 6.650 ns/day, 3.609 hours/ns, 76.964 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.708 | 12.708 | 12.708 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045861 | 0.045861 | 0.045861 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22809 | 0.22809 | 0.22809 | 0.0 | 1.76 Other | | 0.01111 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.302800317521, Press = 0.614803186119272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -10710.74 -10710.74 -10775.174 -10775.174 249.36619 249.36619 31737.711 31737.711 2658.9192 2658.9192 92000 -10714.729 -10714.729 -10777.777 -10777.777 244.00208 244.00208 31748.86 31748.86 1257.4185 1257.4185 Loop time of 12.0045 on 1 procs for 1000 steps with 2000 atoms Performance: 7.197 ns/day, 3.335 hours/ns, 83.302 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.782 | 11.782 | 11.782 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043698 | 0.043698 | 0.043698 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1679 | 0.1679 | 0.1679 | 0.0 | 1.40 Other | | 0.01104 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 31760.3698994764 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0