# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5199994325637833*${_u_distance} variable latticeconst_converted equal 3.5199994325637833*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51999943256378 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000536919 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MishinFarkasMehl_1999_Ni__MO_400591584784_005 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.1869077182 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.1869077182/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.1869077182/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.1869077182/(1*1*${_u_distance}) variable V0_metal equal 43614.1869077182/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.1869077182*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.1869077182 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.90187, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43614.187 43614.187 3457.8769 3457.8769 1000 -17520.749 -17520.749 -17666.952 -17666.952 282.84027 282.84027 44028.922 44028.922 1705.1466 1705.1466 Loop time of 41.5602 on 1 procs for 1000 steps with 4000 atoms Performance: 2.079 ns/day, 11.545 hours/ns, 24.061 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.784 | 40.784 | 40.784 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17341 | 0.17341 | 0.17341 | 0.0 | 0.42 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.52129 | 0.52129 | 0.52129 | 0.0 | 1.25 Other | | 0.08179 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17520.749 -17520.749 -17666.952 -17666.952 282.84027 282.84027 44028.922 44028.922 1705.1466 1705.1466 2000 -17522.574 -17522.574 -17665.763 -17665.763 277.00974 277.00974 44050.985 44050.985 544.52998 544.52998 Loop time of 44.715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.932 ns/day, 12.421 hours/ns, 22.364 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.098 | 44.098 | 44.098 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17398 | 0.17398 | 0.17398 | 0.0 | 0.39 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.42125 | 0.42125 | 0.42125 | 0.0 | 0.94 Other | | 0.02178 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715070 ave 715070 max 715070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715070 Ave neighs/atom = 178.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17522.574 -17522.574 -17665.763 -17665.763 277.00974 277.00974 44050.985 44050.985 544.52998 544.52998 3000 -17527.527 -17527.527 -17666.452 -17666.452 268.75884 268.75884 44033.028 44033.028 1288.7482 1288.7482 Loop time of 43.9336 on 1 procs for 1000 steps with 4000 atoms Performance: 1.967 ns/day, 12.204 hours/ns, 22.762 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.238 | 43.238 | 43.238 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17346 | 0.17346 | 0.17346 | 0.0 | 0.39 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.50069 | 0.50069 | 0.50069 | 0.0 | 1.14 Other | | 0.02156 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714962 ave 714962 max 714962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714962 Ave neighs/atom = 178.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17527.527 -17527.527 -17666.452 -17666.452 268.75884 268.75884 44033.028 44033.028 1288.7482 1288.7482 4000 -17520.444 -17520.444 -17662.709 -17662.709 275.21987 275.21987 44058.98 44058.98 549.02381 549.02381 Loop time of 44.895 on 1 procs for 1000 steps with 4000 atoms Performance: 1.924 ns/day, 12.471 hours/ns, 22.274 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.178 | 44.178 | 44.178 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31364 | 0.31364 | 0.31364 | 0.0 | 0.70 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.36136 | 0.36136 | 0.36136 | 0.0 | 0.80 Other | | 0.04178 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715248 ave 715248 max 715248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715248 Ave neighs/atom = 178.812 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17520.444 -17520.444 -17662.709 -17662.709 275.21987 275.21987 44058.98 44058.98 549.02381 549.02381 5000 -17527.977 -17527.977 -17666.271 -17666.271 267.53833 267.53833 44052.635 44052.635 307.63332 307.63332 Loop time of 43.4419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.989 ns/day, 12.067 hours/ns, 23.019 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.75 | 42.75 | 42.75 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19338 | 0.19338 | 0.19338 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43701 | 0.43701 | 0.43701 | 0.0 | 1.01 Other | | 0.06184 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715178 ave 715178 max 715178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715178 Ave neighs/atom = 178.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 270.72939413269, Press = -574.262341818327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17527.977 -17527.977 -17666.271 -17666.271 267.53833 267.53833 44052.635 44052.635 307.63332 307.63332 6000 -17522.723 -17522.723 -17663.093 -17663.093 271.55451 271.55451 44079.295 44079.295 -710.49631 -710.49631 Loop time of 42.9906 on 1 procs for 1000 steps with 4000 atoms Performance: 2.010 ns/day, 11.942 hours/ns, 23.261 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.163 | 42.163 | 42.163 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19358 | 0.19358 | 0.19358 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53569 | 0.53569 | 0.53569 | 0.0 | 1.25 Other | | 0.09803 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715026 ave 715026 max 715026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715026 Ave neighs/atom = 178.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.199021698606, Press = -65.4213137735394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17522.723 -17522.723 -17663.093 -17663.093 271.55451 271.55451 44079.295 44079.295 -710.49631 -710.49631 7000 -17523.933 -17523.933 -17664.323 -17664.323 271.59439 271.59439 44097.561 44097.561 -1769.9852 -1769.9852 Loop time of 44.6953 on 1 procs for 1000 steps with 4000 atoms Performance: 1.933 ns/day, 12.415 hours/ns, 22.374 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.965 | 43.965 | 43.965 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15388 | 0.15388 | 0.15388 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.53459 | 0.53459 | 0.53459 | 0.0 | 1.20 Other | | 0.04166 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714994 ave 714994 max 714994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714994 Ave neighs/atom = 178.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.938584757952, Press = -31.4419651805325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17523.933 -17523.933 -17664.323 -17664.323 271.59439 271.59439 44097.561 44097.561 -1769.9852 -1769.9852 8000 -17525.535 -17525.535 -17667.308 -17667.308 274.26903 274.26903 44100.479 44100.479 -2261.1177 -2261.1177 Loop time of 42.6047 on 1 procs for 1000 steps with 4000 atoms Performance: 2.028 ns/day, 11.835 hours/ns, 23.472 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.054 | 42.054 | 42.054 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11321 | 0.11321 | 0.11321 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37541 | 0.37541 | 0.37541 | 0.0 | 0.88 Other | | 0.06192 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714652 ave 714652 max 714652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714652 Ave neighs/atom = 178.663 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.459155886571, Press = -17.1998922365354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17525.535 -17525.535 -17667.308 -17667.308 274.26903 274.26903 44100.479 44100.479 -2261.1177 -2261.1177 9000 -17521.188 -17521.188 -17663.499 -17663.499 275.31127 275.31127 44096.128 44096.128 -1437.6277 -1437.6277 Loop time of 45.1413 on 1 procs for 1000 steps with 4000 atoms Performance: 1.914 ns/day, 12.539 hours/ns, 22.153 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.436 | 44.436 | 44.436 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19644 | 0.19644 | 0.19644 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43683 | 0.43683 | 0.43683 | 0.0 | 0.97 Other | | 0.07175 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714580 ave 714580 max 714580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714580 Ave neighs/atom = 178.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.610016031163, Press = -8.79900351286012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17521.188 -17521.188 -17663.499 -17663.499 275.31127 275.31127 44096.128 44096.128 -1437.6277 -1437.6277 10000 -17525.861 -17525.861 -17663.733 -17663.733 266.72321 266.72321 44072.853 44072.853 -388.46386 -388.46386 Loop time of 49.8487 on 1 procs for 1000 steps with 4000 atoms Performance: 1.733 ns/day, 13.847 hours/ns, 20.061 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.016 | 49.016 | 49.016 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23411 | 0.23411 | 0.23411 | 0.0 | 0.47 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.53622 | 0.53622 | 0.53622 | 0.0 | 1.08 Other | | 0.06195 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714534 ave 714534 max 714534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714534 Ave neighs/atom = 178.633 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.434618842149, Press = -3.35226223294279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17525.861 -17525.861 -17663.733 -17663.733 266.72321 266.72321 44072.853 44072.853 -388.46386 -388.46386 11000 -17522.577 -17522.577 -17662.369 -17662.369 270.43604 270.43604 44073.084 44073.084 -299.72112 -299.72112 Loop time of 50.4157 on 1 procs for 1000 steps with 4000 atoms Performance: 1.714 ns/day, 14.004 hours/ns, 19.835 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.724 | 49.724 | 49.724 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11348 | 0.11348 | 0.11348 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53697 | 0.53697 | 0.53697 | 0.0 | 1.07 Other | | 0.04162 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714798 ave 714798 max 714798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714798 Ave neighs/atom = 178.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.442902441601, Press = -2.64904382677647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17522.577 -17522.577 -17662.369 -17662.369 270.43604 270.43604 44073.084 44073.084 -299.72112 -299.72112 12000 -17526.792 -17526.792 -17666.037 -17666.037 269.37846 269.37846 44057.291 44057.291 35.866886 35.866886 Loop time of 49.6243 on 1 procs for 1000 steps with 4000 atoms Performance: 1.741 ns/day, 13.785 hours/ns, 20.151 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.823 | 48.823 | 48.823 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26403 | 0.26403 | 0.26403 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47596 | 0.47596 | 0.47596 | 0.0 | 0.96 Other | | 0.06174 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715220 ave 715220 max 715220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715220 Ave neighs/atom = 178.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.422560260862, Press = 2.31666826719183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17526.792 -17526.792 -17666.037 -17666.037 269.37846 269.37846 44057.291 44057.291 35.866886 35.866886 13000 -17523.376 -17523.376 -17664.276 -17664.276 272.58093 272.58093 44054.468 44054.468 481.19407 481.19407 Loop time of 50.4312 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.009 hours/ns, 19.829 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.729 | 49.729 | 49.729 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2137 | 0.2137 | 0.2137 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40676 | 0.40676 | 0.40676 | 0.0 | 0.81 Other | | 0.08179 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715096 ave 715096 max 715096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715096 Ave neighs/atom = 178.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.376570464879, Press = 4.25260936456846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17523.376 -17523.376 -17664.276 -17664.276 272.58093 272.58093 44054.468 44054.468 481.19407 481.19407 14000 -17525.772 -17525.772 -17668.924 -17668.924 276.93791 276.93791 44033.116 44033.116 779.6252 779.6252 Loop time of 49.6842 on 1 procs for 1000 steps with 4000 atoms Performance: 1.739 ns/day, 13.801 hours/ns, 20.127 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.772 | 48.772 | 48.772 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30399 | 0.30399 | 0.30399 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47652 | 0.47652 | 0.47652 | 0.0 | 0.96 Other | | 0.1319 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715256 ave 715256 max 715256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715256 Ave neighs/atom = 178.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.390686494443, Press = 1.9609657030082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17525.772 -17525.772 -17668.924 -17668.924 276.93791 276.93791 44033.116 44033.116 779.6252 779.6252 15000 -17520.929 -17520.929 -17664.351 -17664.351 277.46029 277.46029 44039.712 44039.712 1265.4971 1265.4971 Loop time of 50.1958 on 1 procs for 1000 steps with 4000 atoms Performance: 1.721 ns/day, 13.943 hours/ns, 19.922 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.439 | 49.439 | 49.439 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094105 | 0.094105 | 0.094105 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.56687 | 0.56687 | 0.56687 | 0.0 | 1.13 Other | | 0.09605 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715526 ave 715526 max 715526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715526 Ave neighs/atom = 178.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.482281583133, Press = -0.196987465579002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17520.929 -17520.929 -17664.351 -17664.351 277.46029 277.46029 44039.712 44039.712 1265.4971 1265.4971 16000 -17523.366 -17523.366 -17666.017 -17666.017 275.96822 275.96822 44051.578 44051.578 302.05558 302.05558 Loop time of 50.9967 on 1 procs for 1000 steps with 4000 atoms Performance: 1.694 ns/day, 14.166 hours/ns, 19.609 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.124 | 50.124 | 50.124 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24408 | 0.24408 | 0.24408 | 0.0 | 0.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53716 | 0.53716 | 0.53716 | 0.0 | 1.05 Other | | 0.09189 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715398 ave 715398 max 715398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715398 Ave neighs/atom = 178.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.370868213762, Press = -1.58871507485359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17523.366 -17523.366 -17666.017 -17666.017 275.96822 275.96822 44051.578 44051.578 302.05558 302.05558 17000 -17528.782 -17528.782 -17666.527 -17666.527 266.47682 266.47682 44040.103 44040.103 767.31133 767.31133 Loop time of 50.8127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.115 hours/ns, 19.680 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.963 | 49.963 | 49.963 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20385 | 0.20385 | 0.20385 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.5645 | 0.5645 | 0.5645 | 0.0 | 1.11 Other | | 0.08175 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715470 ave 715470 max 715470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715470 Ave neighs/atom = 178.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.24044392609, Press = -1.98740904724878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17528.782 -17528.782 -17666.527 -17666.527 266.47682 266.47682 44040.103 44040.103 767.31133 767.31133 18000 -17523.513 -17523.513 -17665.046 -17665.046 273.80509 273.80509 44049.085 44049.085 525.50773 525.50773 Loop time of 50.409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.714 ns/day, 14.003 hours/ns, 19.838 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.455 | 49.455 | 49.455 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21424 | 0.21424 | 0.21424 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.64815 | 0.64815 | 0.64815 | 0.0 | 1.29 Other | | 0.09179 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715376 ave 715376 max 715376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715376 Ave neighs/atom = 178.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.184183191242, Press = -1.48619368546558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17523.513 -17523.513 -17665.046 -17665.046 273.80509 273.80509 44049.085 44049.085 525.50773 525.50773 19000 -17527.536 -17527.536 -17667.081 -17667.081 269.95928 269.95928 44034.163 44034.163 982.2924 982.2924 Loop time of 50.3797 on 1 procs for 1000 steps with 4000 atoms Performance: 1.715 ns/day, 13.994 hours/ns, 19.849 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.676 | 49.676 | 49.676 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10412 | 0.10412 | 0.10412 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50779 | 0.50779 | 0.50779 | 0.0 | 1.01 Other | | 0.09218 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715444 ave 715444 max 715444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715444 Ave neighs/atom = 178.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.123422802826, Press = -0.722508440553797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17527.536 -17527.536 -17667.081 -17667.081 269.95928 269.95928 44034.163 44034.163 982.2924 982.2924 20000 -17522.246 -17522.246 -17663.754 -17663.754 273.75743 273.75743 44037.97 44037.97 1578.0656 1578.0656 Loop time of 50.3068 on 1 procs for 1000 steps with 4000 atoms Performance: 1.717 ns/day, 13.974 hours/ns, 19.878 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.558 | 49.558 | 49.558 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12392 | 0.12392 | 0.12392 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.58281 | 0.58281 | 0.58281 | 0.0 | 1.16 Other | | 0.04173 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715726 ave 715726 max 715726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715726 Ave neighs/atom = 178.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.160632542092, Press = -2.09450118352501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17522.246 -17522.246 -17663.754 -17663.754 273.75743 273.75743 44037.97 44037.97 1578.0656 1578.0656 21000 -17526.24 -17526.24 -17667.153 -17667.153 272.60622 272.60622 44021.896 44021.896 1708.4429 1708.4429 Loop time of 48.7254 on 1 procs for 1000 steps with 4000 atoms Performance: 1.773 ns/day, 13.535 hours/ns, 20.523 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.074 | 48.074 | 48.074 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15378 | 0.15378 | 0.15378 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44611 | 0.44611 | 0.44611 | 0.0 | 0.92 Other | | 0.05172 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715460 ave 715460 max 715460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715460 Ave neighs/atom = 178.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.069783029016, Press = -2.49407051379304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17526.24 -17526.24 -17667.153 -17667.153 272.60622 272.60622 44021.896 44021.896 1708.4429 1708.4429 22000 -17526.798 -17526.798 -17669.082 -17669.082 275.25803 275.25803 44024.116 44024.116 1504.292 1504.292 Loop time of 49.336 on 1 procs for 1000 steps with 4000 atoms Performance: 1.751 ns/day, 13.704 hours/ns, 20.269 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.502 | 48.502 | 48.502 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19428 | 0.19428 | 0.19428 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.59773 | 0.59773 | 0.59773 | 0.0 | 1.21 Other | | 0.04201 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715554 ave 715554 max 715554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715554 Ave neighs/atom = 178.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.052392131958, Press = -3.96256020498759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17526.798 -17526.798 -17669.082 -17669.082 275.25803 275.25803 44024.116 44024.116 1504.292 1504.292 23000 -17521.949 -17521.949 -17666.442 -17666.442 279.53026 279.53026 44051.003 44051.003 506.63901 506.63901 Loop time of 48.624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.777 ns/day, 13.507 hours/ns, 20.566 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.862 | 47.862 | 47.862 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15355 | 0.15355 | 0.15355 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54687 | 0.54687 | 0.54687 | 0.0 | 1.12 Other | | 0.06174 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715550 ave 715550 max 715550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715550 Ave neighs/atom = 178.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.09062396902, Press = -3.67557064277934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17521.949 -17521.949 -17666.442 -17666.442 279.53026 279.53026 44051.003 44051.003 506.63901 506.63901 24000 -17524.492 -17524.492 -17665.219 -17665.219 272.24661 272.24661 44051.84 44051.84 454.80515 454.80515 Loop time of 49.6409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.740 ns/day, 13.789 hours/ns, 20.145 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.788 | 48.788 | 48.788 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1639 | 0.1639 | 0.1639 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.58667 | 0.58667 | 0.58667 | 0.0 | 1.18 Other | | 0.1019 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714936 ave 714936 max 714936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714936 Ave neighs/atom = 178.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.066920850468, Press = -2.21138535978587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17524.492 -17524.492 -17665.219 -17665.219 272.24661 272.24661 44051.84 44051.84 454.80515 454.80515 25000 -17525.29 -17525.29 -17663.488 -17663.488 267.3522 267.3522 44055.621 44055.621 447.84986 447.84986 Loop time of 48.5584 on 1 procs for 1000 steps with 4000 atoms Performance: 1.779 ns/day, 13.488 hours/ns, 20.594 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.624 | 47.624 | 47.624 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21983 | 0.21983 | 0.21983 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.58209 | 0.58209 | 0.58209 | 0.0 | 1.20 Other | | 0.1321 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715442 ave 715442 max 715442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715442 Ave neighs/atom = 178.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.160914253724, Press = -1.89443656023665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17525.29 -17525.29 -17663.488 -17663.488 267.3522 267.3522 44055.621 44055.621 447.84986 447.84986 26000 -17521.907 -17521.907 -17664 -17664 274.8889 274.8889 44075.594 44075.594 -635.43562 -635.43562 Loop time of 49.2921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.753 ns/day, 13.692 hours/ns, 20.287 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.556 | 48.556 | 48.556 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12663 | 0.12663 | 0.12663 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4674 | 0.4674 | 0.4674 | 0.0 | 0.95 Other | | 0.142 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715290 ave 715290 max 715290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715290 Ave neighs/atom = 178.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.172533920873, Press = -1.26521459466783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17521.907 -17521.907 -17664 -17664 274.8889 274.8889 44075.594 44075.594 -635.43562 -635.43562 27000 -17523.118 -17523.118 -17663.644 -17663.644 271.85587 271.85587 44070.157 44070.157 -149.47281 -149.47281 Loop time of 46.9625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.840 ns/day, 13.045 hours/ns, 21.294 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.133 | 46.133 | 46.133 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20515 | 0.20515 | 0.20515 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46268 | 0.46268 | 0.46268 | 0.0 | 0.99 Other | | 0.1619 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715148 ave 715148 max 715148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715148 Ave neighs/atom = 178.787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.1224772858, Press = -1.58463872846149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17523.118 -17523.118 -17663.644 -17663.644 271.85587 271.85587 44070.157 44070.157 -149.47281 -149.47281 28000 -17527.686 -17527.686 -17666.858 -17666.858 269.23877 269.23877 44078.34 44078.34 -1118.0304 -1118.0304 Loop time of 46.8338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.845 ns/day, 13.009 hours/ns, 21.352 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.963 | 45.963 | 45.963 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17345 | 0.17345 | 0.17345 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.63497 | 0.63497 | 0.63497 | 0.0 | 1.36 Other | | 0.06184 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714886 ave 714886 max 714886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714886 Ave neighs/atom = 178.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.074746556011, Press = -1.07477653749811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17527.686 -17527.686 -17666.858 -17666.858 269.23877 269.23877 44078.34 44078.34 -1118.0304 -1118.0304 29000 -17524.236 -17524.236 -17665.016 -17665.016 272.34945 272.34945 44086.56 44086.56 -1031.577 -1031.577 Loop time of 46.8454 on 1 procs for 1000 steps with 4000 atoms Performance: 1.844 ns/day, 13.013 hours/ns, 21.347 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.021 | 46.021 | 46.021 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19389 | 0.19389 | 0.19389 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.54819 | 0.54819 | 0.54819 | 0.0 | 1.17 Other | | 0.08207 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714796 ave 714796 max 714796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714796 Ave neighs/atom = 178.699 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.072253485751, Press = -0.304920791522781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17524.236 -17524.236 -17665.016 -17665.016 272.34945 272.34945 44086.56 44086.56 -1031.577 -1031.577 30000 -17526.593 -17526.593 -17665.426 -17665.426 268.5815 268.5815 44080.542 44080.542 -1034.3998 -1034.3998 Loop time of 46.7964 on 1 procs for 1000 steps with 4000 atoms Performance: 1.846 ns/day, 12.999 hours/ns, 21.369 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.161 | 46.161 | 46.161 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21877 | 0.21877 | 0.21877 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37483 | 0.37483 | 0.37483 | 0.0 | 0.80 Other | | 0.04168 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714800 ave 714800 max 714800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714800 Ave neighs/atom = 178.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.090009227788, Press = 0.363817810165981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17526.593 -17526.593 -17665.426 -17665.426 268.5815 268.5815 44080.542 44080.542 -1034.3998 -1034.3998 31000 -17525.394 -17525.394 -17664.198 -17664.198 268.52566 268.52566 44056.654 44056.654 226.22094 226.22094 Loop time of 45.2749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.576 hours/ns, 22.087 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.567 | 44.567 | 44.567 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21099 | 0.21099 | 0.21099 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41456 | 0.41456 | 0.41456 | 0.0 | 0.92 Other | | 0.08181 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714980 ave 714980 max 714980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714980 Ave neighs/atom = 178.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.166699021188, Press = 1.87621654846086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17525.394 -17525.394 -17664.198 -17664.198 268.52566 268.52566 44056.654 44056.654 226.22094 226.22094 32000 -17523.164 -17523.164 -17661.273 -17661.273 267.18132 267.18132 44049.105 44049.105 1071.2328 1071.2328 Loop time of 43.5195 on 1 procs for 1000 steps with 4000 atoms Performance: 1.985 ns/day, 12.089 hours/ns, 22.978 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.909 | 42.909 | 42.909 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1275 | 0.1275 | 0.1275 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46094 | 0.46094 | 0.46094 | 0.0 | 1.06 Other | | 0.02169 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715334 ave 715334 max 715334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715334 Ave neighs/atom = 178.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.206340344531, Press = 0.365909979551773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17523.164 -17523.164 -17661.273 -17661.273 267.18132 267.18132 44049.105 44049.105 1071.2328 1071.2328 33000 -17520.134 -17520.134 -17663.146 -17663.146 276.66657 276.66657 44056.915 44056.915 548.16916 548.16916 Loop time of 43.5306 on 1 procs for 1000 steps with 4000 atoms Performance: 1.985 ns/day, 12.092 hours/ns, 22.972 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.896 | 42.896 | 42.896 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15366 | 0.15366 | 0.15366 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43942 | 0.43942 | 0.43942 | 0.0 | 1.01 Other | | 0.04177 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715330 ave 715330 max 715330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715330 Ave neighs/atom = 178.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.19070946451, Press = -0.439638161583391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17520.134 -17520.134 -17663.146 -17663.146 276.66657 276.66657 44056.915 44056.915 548.16916 548.16916 34000 -17525.5 -17525.5 -17667.289 -17667.289 274.29938 274.29938 44039.179 44039.179 917.92724 917.92724 Loop time of 43.3586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.993 ns/day, 12.044 hours/ns, 23.063 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.667 | 42.667 | 42.667 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1939 | 0.1939 | 0.1939 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45567 | 0.45567 | 0.45567 | 0.0 | 1.05 Other | | 0.04183 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715510 ave 715510 max 715510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715510 Ave neighs/atom = 178.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.243800876757, Press = -0.51221004635627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17525.5 -17525.5 -17667.289 -17667.289 274.29938 274.29938 44039.179 44039.179 917.92724 917.92724 35000 -17522.794 -17522.794 -17665.468 -17665.468 276.01277 276.01277 44016.087 44016.087 2289.1549 2289.1549 Loop time of 44.0749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.960 ns/day, 12.243 hours/ns, 22.689 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.438 | 43.438 | 43.438 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11348 | 0.11348 | 0.11348 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42721 | 0.42721 | 0.42721 | 0.0 | 0.97 Other | | 0.09658 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715128 ave 715128 max 715128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715128 Ave neighs/atom = 178.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.233030685036, Press = -0.243578590006287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17522.794 -17522.794 -17665.468 -17665.468 276.01277 276.01277 44016.087 44016.087 2289.1549 2289.1549 36000 -17525.114 -17525.114 -17666.866 -17666.866 274.22878 274.22878 43996.948 43996.948 3031.9674 3031.9674 Loop time of 42.1544 on 1 procs for 1000 steps with 4000 atoms Performance: 2.050 ns/day, 11.710 hours/ns, 23.722 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.701 | 41.701 | 41.701 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11326 | 0.11326 | 0.11326 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31888 | 0.31888 | 0.31888 | 0.0 | 0.76 Other | | 0.02152 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715570 ave 715570 max 715570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715570 Ave neighs/atom = 178.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.233022711357, Press = -1.26886176788304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17525.114 -17525.114 -17666.866 -17666.866 274.22878 274.22878 43996.948 43996.948 3031.9674 3031.9674 37000 -17520.874 -17520.874 -17662.749 -17662.749 274.46824 274.46824 44042.708 44042.708 1333.4314 1333.4314 Loop time of 42.2951 on 1 procs for 1000 steps with 4000 atoms Performance: 2.043 ns/day, 11.749 hours/ns, 23.643 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.675 | 41.675 | 41.675 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14372 | 0.14372 | 0.14372 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.435 | 0.435 | 0.435 | 0.0 | 1.03 Other | | 0.04186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716040 ave 716040 max 716040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716040 Ave neighs/atom = 179.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.229317294989, Press = -1.62755829355247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17520.874 -17520.874 -17662.749 -17662.749 274.46824 274.46824 44042.708 44042.708 1333.4314 1333.4314 38000 -17524.641 -17524.641 -17665.733 -17665.733 272.95263 272.95263 44064.106 44064.106 -58.962205 -58.962205 Loop time of 43.175 on 1 procs for 1000 steps with 4000 atoms Performance: 2.001 ns/day, 11.993 hours/ns, 23.162 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.458 | 42.458 | 42.458 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11409 | 0.11409 | 0.11409 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.50078 | 0.50078 | 0.50078 | 0.0 | 1.16 Other | | 0.102 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715490 ave 715490 max 715490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715490 Ave neighs/atom = 178.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.270619825815, Press = -1.33599333003425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17524.641 -17524.641 -17665.733 -17665.733 272.95263 272.95263 44064.106 44064.106 -58.962205 -58.962205 39000 -17520.542 -17520.542 -17663.026 -17663.026 275.64587 275.64587 44072.738 44072.738 -191.78287 -191.78287 Loop time of 41.791 on 1 procs for 1000 steps with 4000 atoms Performance: 2.067 ns/day, 11.609 hours/ns, 23.929 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.17 | 41.17 | 41.17 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13335 | 0.13335 | 0.13335 | 0.0 | 0.32 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.46587 | 0.46587 | 0.46587 | 0.0 | 1.11 Other | | 0.02138 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714904 ave 714904 max 714904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714904 Ave neighs/atom = 178.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.290176115071, Press = -1.38869119205362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17520.542 -17520.542 -17663.026 -17663.026 275.64587 275.64587 44072.738 44072.738 -191.78287 -191.78287 40000 -17525.684 -17525.684 -17664.576 -17664.576 268.69555 268.69555 44074.823 44074.823 -522.28783 -522.28783 Loop time of 43.6094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.981 ns/day, 12.114 hours/ns, 22.931 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.748 | 42.748 | 42.748 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17416 | 0.17416 | 0.17416 | 0.0 | 0.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.58744 | 0.58744 | 0.58744 | 0.0 | 1.35 Other | | 0.09957 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714968 ave 714968 max 714968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714968 Ave neighs/atom = 178.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.291837951131, Press = -2.00884569714702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17525.684 -17525.684 -17664.576 -17664.576 268.69555 268.69555 44074.823 44074.823 -522.28783 -522.28783 41000 -17522.4 -17522.4 -17664.96 -17664.96 275.79159 275.79159 44121.944 44121.944 -2967.6156 -2967.6156 Loop time of 41.2834 on 1 procs for 1000 steps with 4000 atoms Performance: 2.093 ns/day, 11.468 hours/ns, 24.223 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.703 | 40.703 | 40.703 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16351 | 0.16351 | 0.16351 | 0.0 | 0.40 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39484 | 0.39484 | 0.39484 | 0.0 | 0.96 Other | | 0.02156 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714890 ave 714890 max 714890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714890 Ave neighs/atom = 178.722 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.286103416731, Press = -2.60851172642984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17522.4 -17522.4 -17664.96 -17664.96 275.79159 275.79159 44121.944 44121.944 -2967.6156 -2967.6156 42000 -17525.561 -17525.561 -17666.07 -17666.07 271.825 271.825 44110.78 44110.78 -2485.6552 -2485.6552 Loop time of 40.6216 on 1 procs for 1000 steps with 4000 atoms Performance: 2.127 ns/day, 11.284 hours/ns, 24.617 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.938 | 39.938 | 39.938 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19505 | 0.19505 | 0.19505 | 0.0 | 0.48 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.42657 | 0.42657 | 0.42657 | 0.0 | 1.05 Other | | 0.06186 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714194 ave 714194 max 714194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714194 Ave neighs/atom = 178.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.277168254795, Press = -1.34604553203457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17525.561 -17525.561 -17666.07 -17666.07 271.825 271.825 44110.78 44110.78 -2485.6552 -2485.6552 43000 -17520.6 -17520.6 -17662.84 -17662.84 275.17305 275.17305 44106.005 44106.005 -1898.1739 -1898.1739 Loop time of 44.3435 on 1 procs for 1000 steps with 4000 atoms Performance: 1.948 ns/day, 12.318 hours/ns, 22.551 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.727 | 43.727 | 43.727 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07364 | 0.07364 | 0.07364 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50095 | 0.50095 | 0.50095 | 0.0 | 1.13 Other | | 0.04178 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714238 ave 714238 max 714238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714238 Ave neighs/atom = 178.56 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.31292815509, Press = -0.835463110602362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17520.6 -17520.6 -17662.84 -17662.84 275.17305 275.17305 44106.005 44106.005 -1898.1739 -1898.1739 44000 -17525.394 -17525.394 -17664.916 -17664.916 269.91521 269.91521 44087.988 44087.988 -1285.3857 -1285.3857 Loop time of 41.5774 on 1 procs for 1000 steps with 4000 atoms Performance: 2.078 ns/day, 11.549 hours/ns, 24.052 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.896 | 40.896 | 40.896 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15345 | 0.15345 | 0.15345 | 0.0 | 0.37 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.46585 | 0.46585 | 0.46585 | 0.0 | 1.12 Other | | 0.06175 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714530 ave 714530 max 714530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714530 Ave neighs/atom = 178.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.314154992455, Press = -0.448442902081171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17525.394 -17525.394 -17664.916 -17664.916 269.91521 269.91521 44087.988 44087.988 -1285.3857 -1285.3857 45000 -17526.097 -17526.097 -17665.114 -17665.114 268.93717 268.93717 44077.936 44077.936 -895.96007 -895.96007 Loop time of 41.707 on 1 procs for 1000 steps with 4000 atoms Performance: 2.072 ns/day, 11.585 hours/ns, 23.977 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.946 | 40.946 | 40.946 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15381 | 0.15381 | 0.15381 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54533 | 0.54533 | 0.54533 | 0.0 | 1.31 Other | | 0.06164 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714844 ave 714844 max 714844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714844 Ave neighs/atom = 178.711 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 44061.4628065881 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0