# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.050004702806472*${_u_distance} variable latticeconst_converted equal 4.050004702806472*1 lattice fcc ${latticeconst_converted} lattice fcc 4.05000470280647 Lattice spacing in x,y,z = 4.05 4.05 4.05 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00047493 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66430.3564136181 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.3564136181/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.3564136181/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.3564136181/(1*1*${_u_distance}) variable V0_metal equal 66430.3564136181/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.3564136181*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.3564136181 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.791 -13267.791 -13440 -13440 333.15 333.15 66430.356 66430.356 2768.883 2768.883 1000 -13086.556 -13086.556 -13270.587 -13270.587 356.02113 356.02113 67295.036 67295.036 -51.07658 -51.07658 Loop time of 37.578 on 1 procs for 1000 steps with 4000 atoms Performance: 2.299 ns/day, 10.438 hours/ns, 26.611 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 | 36.828 | 36.828 | 36.828 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24055 | 0.24055 | 0.24055 | 0.0 | 0.64 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.48775 | 0.48775 | 0.48775 | 0.0 | 1.30 Other | | 0.02191 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13086.556 -13086.556 -13270.587 -13270.587 356.02113 356.02113 67295.036 67295.036 -51.07658 -51.07658 2000 -13097.468 -13097.468 -13268.032 -13268.032 329.96693 329.96693 67333.004 67333.004 -901.79209 -901.79209 Loop time of 35.5191 on 1 procs for 1000 steps with 4000 atoms Performance: 2.432 ns/day, 9.866 hours/ns, 28.154 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.686 | 34.686 | 34.686 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19305 | 0.19305 | 0.19305 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.59786 | 0.59786 | 0.59786 | 0.0 | 1.68 Other | | 0.04168 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8025 ave 8025 max 8025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557668 ave 557668 max 557668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557668 Ave neighs/atom = 139.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13097.468 -13097.468 -13268.032 -13268.032 329.96693 329.96693 67333.004 67333.004 -901.79209 -901.79209 3000 -13096.378 -13096.378 -13267.824 -13267.824 331.67266 331.67266 67279.23 67279.23 -84.732253 -84.732253 Loop time of 37.7916 on 1 procs for 1000 steps with 4000 atoms Performance: 2.286 ns/day, 10.498 hours/ns, 26.461 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.031 | 37.031 | 37.031 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20088 | 0.20088 | 0.20088 | 0.0 | 0.53 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.45821 | 0.45821 | 0.45821 | 0.0 | 1.21 Other | | 0.101 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8019 ave 8019 max 8019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557492 ave 557492 max 557492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557492 Ave neighs/atom = 139.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13096.378 -13096.378 -13267.824 -13267.824 331.67266 331.67266 67279.23 67279.23 -84.732253 -84.732253 4000 -13092.227 -13092.227 -13266.476 -13266.476 337.09622 337.09622 67244.904 67244.904 429.63506 429.63506 Loop time of 37.6858 on 1 procs for 1000 steps with 4000 atoms Performance: 2.293 ns/day, 10.468 hours/ns, 26.535 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.752 | 36.752 | 36.752 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11113 | 0.11113 | 0.11113 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.71041 | 0.71041 | 0.71041 | 0.0 | 1.89 Other | | 0.112 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8017 ave 8017 max 8017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557702 ave 557702 max 557702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557702 Ave neighs/atom = 139.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13092.227 -13092.227 -13266.476 -13266.476 337.09622 337.09622 67244.904 67244.904 429.63506 429.63506 5000 -13098.486 -13098.486 -13266.867 -13266.867 325.7435 325.7435 67275.912 67275.912 -60.013348 -60.013348 Loop time of 36.3629 on 1 procs for 1000 steps with 4000 atoms Performance: 2.376 ns/day, 10.101 hours/ns, 27.501 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.611 | 35.611 | 35.611 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15261 | 0.15261 | 0.15261 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55739 | 0.55739 | 0.55739 | 0.0 | 1.53 Other | | 0.04159 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8023 ave 8023 max 8023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557802 ave 557802 max 557802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557802 Ave neighs/atom = 139.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 329.843659723829, Press = -545.763350026909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13098.486 -13098.486 -13266.867 -13266.867 325.7435 325.7435 67275.912 67275.912 -60.013348 -60.013348 6000 -13091.911 -13091.911 -13264.499 -13264.499 333.88386 333.88386 67382.233 67382.233 -1089.8377 -1089.8377 Loop time of 36.438 on 1 procs for 1000 steps with 4000 atoms Performance: 2.371 ns/day, 10.122 hours/ns, 27.444 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.664 | 35.664 | 35.664 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.153 | 0.153 | 0.153 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.57901 | 0.57901 | 0.57901 | 0.0 | 1.59 Other | | 0.04191 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7979 ave 7979 max 7979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557626 ave 557626 max 557626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557626 Ave neighs/atom = 139.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.794884036302, Press = -17.763972875848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13091.911 -13091.911 -13264.499 -13264.499 333.88386 333.88386 67382.233 67382.233 -1089.8377 -1089.8377 7000 -13098.963 -13098.963 -13271.08 -13271.08 332.97052 332.97052 67229.001 67229.001 321.33504 321.33504 Loop time of 35.2784 on 1 procs for 1000 steps with 4000 atoms Performance: 2.449 ns/day, 9.800 hours/ns, 28.346 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.513 | 34.513 | 34.513 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15249 | 0.15249 | 0.15249 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.57149 | 0.57149 | 0.57149 | 0.0 | 1.62 Other | | 0.04173 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8022 ave 8022 max 8022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557538 ave 557538 max 557538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557538 Ave neighs/atom = 139.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.095152819399, Press = 16.5868873675264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13098.963 -13098.963 -13271.08 -13271.08 332.97052 332.97052 67229.001 67229.001 321.33504 321.33504 8000 -13094.176 -13094.176 -13266.424 -13266.424 333.22489 333.22489 67192.75 67192.75 1045.6136 1045.6136 Loop time of 31.8055 on 1 procs for 1000 steps with 4000 atoms Performance: 2.717 ns/day, 8.835 hours/ns, 31.441 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.127 | 31.127 | 31.127 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13267 | 0.13267 | 0.13267 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50392 | 0.50392 | 0.50392 | 0.0 | 1.58 Other | | 0.04206 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8009 ave 8009 max 8009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557732 ave 557732 max 557732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557732 Ave neighs/atom = 139.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.205533731636, Press = -12.6130035051783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13094.176 -13094.176 -13266.424 -13266.424 333.22489 333.22489 67192.75 67192.75 1045.6136 1045.6136 9000 -13096.106 -13096.106 -13266.856 -13266.856 330.32869 330.32869 67284.376 67284.376 -162.47899 -162.47899 Loop time of 29.662 on 1 procs for 1000 steps with 4000 atoms Performance: 2.913 ns/day, 8.239 hours/ns, 33.713 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.035 | 29.035 | 29.035 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072016 | 0.072016 | 0.072016 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47277 | 0.47277 | 0.47277 | 0.0 | 1.59 Other | | 0.08191 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8008 ave 8008 max 8008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557796 ave 557796 max 557796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557796 Ave neighs/atom = 139.449 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.581956207982, Press = -11.9934797172366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13096.106 -13096.106 -13266.856 -13266.856 330.32869 330.32869 67284.376 67284.376 -162.47899 -162.47899 10000 -13097.796 -13097.796 -13266.129 -13266.129 325.65161 325.65161 67321.8 67321.8 -595.03701 -595.03701 Loop time of 31.3434 on 1 procs for 1000 steps with 4000 atoms Performance: 2.757 ns/day, 8.707 hours/ns, 31.905 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.715 | 30.715 | 30.715 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072634 | 0.072634 | 0.072634 | 0.0 | 0.23 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.47397 | 0.47397 | 0.47397 | 0.0 | 1.51 Other | | 0.08194 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8017 ave 8017 max 8017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557642 ave 557642 max 557642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557642 Ave neighs/atom = 139.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.512728598709, Press = -4.542651068304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13097.796 -13097.796 -13266.129 -13266.129 325.65161 325.65161 67321.8 67321.8 -595.03701 -595.03701 11000 -13090.497 -13090.497 -13265.873 -13265.873 339.27721 339.27721 67256.263 67256.263 397.62275 397.62275 Loop time of 27.9016 on 1 procs for 1000 steps with 4000 atoms Performance: 3.097 ns/day, 7.750 hours/ns, 35.840 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.385 | 27.385 | 27.385 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092541 | 0.092541 | 0.092541 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40198 | 0.40198 | 0.40198 | 0.0 | 1.44 Other | | 0.02181 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7956 ave 7956 max 7956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557474 ave 557474 max 557474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557474 Ave neighs/atom = 139.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.640677309837, Press = 1.45301190776216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13090.497 -13090.497 -13265.873 -13265.873 339.27721 339.27721 67256.263 67256.263 397.62275 397.62275 12000 -13094.878 -13094.878 -13265.919 -13265.919 330.89046 330.89046 67118.549 67118.549 2048.9332 2048.9332 Loop time of 30.6421 on 1 procs for 1000 steps with 4000 atoms Performance: 2.820 ns/day, 8.512 hours/ns, 32.635 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.864 | 29.864 | 29.864 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15274 | 0.15274 | 0.15274 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54386 | 0.54386 | 0.54386 | 0.0 | 1.77 Other | | 0.08179 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8044 ave 8044 max 8044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557644 ave 557644 max 557644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557644 Ave neighs/atom = 139.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.662800674012, Press = -6.03339872787992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13094.878 -13094.878 -13265.919 -13265.919 330.89046 330.89046 67118.549 67118.549 2048.9332 2048.9332 13000 -13101.604 -13101.604 -13272.338 -13272.338 330.29634 330.29634 67319.982 67319.982 -838.1365 -838.1365 Loop time of 27.9856 on 1 procs for 1000 steps with 4000 atoms Performance: 3.087 ns/day, 7.774 hours/ns, 35.733 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.429 | 27.429 | 27.429 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092469 | 0.092469 | 0.092469 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4421 | 0.4421 | 0.4421 | 0.0 | 1.58 Other | | 0.02218 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8028 ave 8028 max 8028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558062 ave 558062 max 558062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558062 Ave neighs/atom = 139.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.661726048882, Press = -9.77019398915196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13101.604 -13101.604 -13272.338 -13272.338 330.29634 330.29634 67319.982 67319.982 -838.1365 -838.1365 14000 -13092.53 -13092.53 -13265.597 -13265.597 334.81036 334.81036 67346.23 67346.23 -718.01942 -718.01942 Loop time of 26.4637 on 1 procs for 1000 steps with 4000 atoms Performance: 3.265 ns/day, 7.351 hours/ns, 37.788 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.007 | 26.007 | 26.007 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10202 | 0.10202 | 0.10202 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31289 | 0.31289 | 0.31289 | 0.0 | 1.18 Other | | 0.04156 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7980 ave 7980 max 7980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557638 ave 557638 max 557638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557638 Ave neighs/atom = 139.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.50212053287, Press = -1.61421185631069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13092.53 -13092.53 -13265.597 -13265.597 334.81036 334.81036 67346.23 67346.23 -718.01942 -718.01942 15000 -13090.506 -13090.506 -13263.693 -13263.693 335.04259 335.04259 67281.593 67281.593 72.446441 72.446441 Loop time of 25.5182 on 1 procs for 1000 steps with 4000 atoms Performance: 3.386 ns/day, 7.088 hours/ns, 39.188 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.011 | 25.011 | 25.011 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052095 | 0.052095 | 0.052095 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43334 | 0.43334 | 0.43334 | 0.0 | 1.70 Other | | 0.02168 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8003 ave 8003 max 8003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557598 ave 557598 max 557598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557598 Ave neighs/atom = 139.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.639116446342, Press = -0.670661254402664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13090.506 -13090.506 -13263.693 -13263.693 335.04259 335.04259 67281.593 67281.593 72.446441 72.446441 16000 -13097.478 -13097.478 -13266.585 -13266.585 327.15027 327.15027 67187.003 67187.003 1061.8326 1061.8326 Loop time of 25.2417 on 1 procs for 1000 steps with 4000 atoms Performance: 3.423 ns/day, 7.012 hours/ns, 39.617 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.843 | 24.843 | 24.843 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10566 | 0.10566 | 0.10566 | 0.0 | 0.42 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.27116 | 0.27116 | 0.27116 | 0.0 | 1.07 Other | | 0.02134 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7970 ave 7970 max 7970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557554 ave 557554 max 557554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557554 Ave neighs/atom = 139.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.786485521648, Press = -3.09512554907618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13097.478 -13097.478 -13266.585 -13266.585 327.15027 327.15027 67187.003 67187.003 1061.8326 1061.8326 17000 -13102.089 -13102.089 -13268.542 -13268.542 322.01409 322.01409 67324.594 67324.594 -850.74927 -850.74927 Loop time of 25.0291 on 1 procs for 1000 steps with 4000 atoms Performance: 3.452 ns/day, 6.953 hours/ns, 39.953 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.473 | 24.473 | 24.473 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21245 | 0.21245 | 0.21245 | 0.0 | 0.85 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3225 | 0.3225 | 0.3225 | 0.0 | 1.29 Other | | 0.02149 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8034 ave 8034 max 8034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557874 ave 557874 max 557874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557874 Ave neighs/atom = 139.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.793872160167, Press = -5.75229557725448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13102.089 -13102.089 -13268.542 -13268.542 322.01409 322.01409 67324.594 67324.594 -850.74927 -850.74927 18000 -13094.68 -13094.68 -13266.039 -13266.039 331.50589 331.50589 67394.85 67394.85 -1372.76 -1372.76 Loop time of 26.4599 on 1 procs for 1000 steps with 4000 atoms Performance: 3.265 ns/day, 7.350 hours/ns, 37.793 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.933 | 25.933 | 25.933 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13183 | 0.13183 | 0.13183 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35373 | 0.35373 | 0.35373 | 0.0 | 1.34 Other | | 0.0416 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7984 ave 7984 max 7984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557586 ave 557586 max 557586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557586 Ave neighs/atom = 139.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.704599822935, Press = 0.243755078246726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13094.68 -13094.68 -13266.039 -13266.039 331.50589 331.50589 67394.85 67394.85 -1372.76 -1372.76 19000 -13099.476 -13099.476 -13271.625 -13271.625 333.03386 333.03386 67235.356 67235.356 304.44395 304.44395 Loop time of 24.8778 on 1 procs for 1000 steps with 4000 atoms Performance: 3.473 ns/day, 6.910 hours/ns, 40.197 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.471 | 24.471 | 24.471 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091847 | 0.091847 | 0.091847 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27304 | 0.27304 | 0.27304 | 0.0 | 1.10 Other | | 0.04149 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7948 ave 7948 max 7948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557392 ave 557392 max 557392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557392 Ave neighs/atom = 139.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.659716533655, Press = 0.532613016090535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13099.476 -13099.476 -13271.625 -13271.625 333.03386 333.03386 67235.356 67235.356 304.44395 304.44395 20000 -13094.335 -13094.335 -13267.013 -13267.013 334.05757 334.05757 67256.202 67256.202 310.59208 310.59208 Loop time of 24.2213 on 1 procs for 1000 steps with 4000 atoms Performance: 3.567 ns/day, 6.728 hours/ns, 41.286 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.775 | 23.775 | 23.775 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072511 | 0.072511 | 0.072511 | 0.0 | 0.30 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.3519 | 0.3519 | 0.3519 | 0.0 | 1.45 Other | | 0.02142 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8025 ave 8025 max 8025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557636 ave 557636 max 557636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557636 Ave neighs/atom = 139.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.808557772423, Press = -2.06689520570515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13094.335 -13094.335 -13267.013 -13267.013 334.05757 334.05757 67256.202 67256.202 310.59208 310.59208 21000 -13091.595 -13091.595 -13264.97 -13264.97 335.40541 335.40541 67307.724 67307.724 -322.00075 -322.00075 Loop time of 25.7498 on 1 procs for 1000 steps with 4000 atoms Performance: 3.355 ns/day, 7.153 hours/ns, 38.835 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.114 | 25.114 | 25.114 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15241 | 0.15241 | 0.15241 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44181 | 0.44181 | 0.44181 | 0.0 | 1.72 Other | | 0.04176 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7983 ave 7983 max 7983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557754 ave 557754 max 557754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557754 Ave neighs/atom = 139.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.86844494567, Press = -2.09656564363794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13091.595 -13091.595 -13264.97 -13264.97 335.40541 335.40541 67307.724 67307.724 -322.00075 -322.00075 22000 -13097.456 -13097.456 -13269.501 -13269.501 332.83265 332.83265 67365.657 67365.657 -1213.3283 -1213.3283 Loop time of 27.5521 on 1 procs for 1000 steps with 4000 atoms Performance: 3.136 ns/day, 7.653 hours/ns, 36.295 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.107 | 27.107 | 27.107 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051571 | 0.051571 | 0.051571 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35212 | 0.35212 | 0.35212 | 0.0 | 1.28 Other | | 0.04149 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557672 ave 557672 max 557672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557672 Ave neighs/atom = 139.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.015928507138, Press = -0.624424160966138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13097.456 -13097.456 -13269.501 -13269.501 332.83265 332.83265 67365.657 67365.657 -1213.3283 -1213.3283 23000 -13098.827 -13098.827 -13270.121 -13270.121 331.38144 331.38144 67177.946 67177.946 993.79437 993.79437 Loop time of 26.6419 on 1 procs for 1000 steps with 4000 atoms Performance: 3.243 ns/day, 7.401 hours/ns, 37.535 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.982 | 25.982 | 25.982 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21279 | 0.21279 | 0.21279 | 0.0 | 0.80 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40491 | 0.40491 | 0.40491 | 0.0 | 1.52 Other | | 0.0417 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7962 ave 7962 max 7962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557396 ave 557396 max 557396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557396 Ave neighs/atom = 139.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.018980524158, Press = 2.41859615041951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13098.827 -13098.827 -13270.121 -13270.121 331.38144 331.38144 67177.946 67177.946 993.79437 993.79437 24000 -13094.712 -13094.712 -13265.681 -13265.681 330.75172 330.75172 67169.113 67169.113 1494.4479 1494.4479 Loop time of 27.3694 on 1 procs for 1000 steps with 4000 atoms Performance: 3.157 ns/day, 7.603 hours/ns, 36.537 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.883 | 26.883 | 26.883 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082439 | 0.082439 | 0.082439 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34199 | 0.34199 | 0.34199 | 0.0 | 1.25 Other | | 0.06179 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8011 ave 8011 max 8011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558050 ave 558050 max 558050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558050 Ave neighs/atom = 139.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.907352847635, Press = -2.14055424770326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13094.712 -13094.712 -13265.681 -13265.681 330.75172 330.75172 67169.113 67169.113 1494.4479 1494.4479 25000 -13100.453 -13100.453 -13267.576 -13267.576 323.31069 323.31069 67278.663 67278.663 -131.21674 -131.21674 Loop time of 25.6683 on 1 procs for 1000 steps with 4000 atoms Performance: 3.366 ns/day, 7.130 hours/ns, 38.959 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.203 | 25.203 | 25.203 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071962 | 0.071962 | 0.071962 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33184 | 0.33184 | 0.33184 | 0.0 | 1.29 Other | | 0.06161 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7993 ave 7993 max 7993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557918 ave 557918 max 557918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557918 Ave neighs/atom = 139.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.9080852973, Press = -3.02938457276818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13100.453 -13100.453 -13267.576 -13267.576 323.31069 323.31069 67278.663 67278.663 -131.21674 -131.21674 26000 -13093.766 -13093.766 -13263.804 -13263.804 328.95026 328.95026 67355.462 67355.462 -875.83841 -875.83841 Loop time of 26.8192 on 1 procs for 1000 steps with 4000 atoms Performance: 3.222 ns/day, 7.450 hours/ns, 37.287 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.411 | 26.411 | 26.411 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071921 | 0.071921 | 0.071921 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29384 | 0.29384 | 0.29384 | 0.0 | 1.10 Other | | 0.04281 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8003 ave 8003 max 8003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557704 ave 557704 max 557704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557704 Ave neighs/atom = 139.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.835979108588, Press = -0.613720562754693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13093.766 -13093.766 -13263.804 -13263.804 328.95026 328.95026 67355.462 67355.462 -875.83841 -875.83841 27000 -13101.455 -13101.455 -13268.36 -13268.36 322.88967 322.88967 67241.171 67241.171 243.80479 243.80479 Loop time of 26.2749 on 1 procs for 1000 steps with 4000 atoms Performance: 3.288 ns/day, 7.299 hours/ns, 38.059 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.652 | 25.652 | 25.652 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091466 | 0.091466 | 0.091466 | 0.0 | 0.35 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.46971 | 0.46971 | 0.46971 | 0.0 | 1.79 Other | | 0.06154 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7962 ave 7962 max 7962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557520 ave 557520 max 557520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557520 Ave neighs/atom = 139.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.817017399783, Press = -0.019286376627814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13101.455 -13101.455 -13268.36 -13268.36 322.88967 322.88967 67241.171 67241.171 243.80479 243.80479 28000 -13093.02 -13093.02 -13267.583 -13267.583 337.70409 337.70409 67225.757 67225.757 612.08039 612.08039 Loop time of 26.5992 on 1 procs for 1000 steps with 4000 atoms Performance: 3.248 ns/day, 7.389 hours/ns, 37.595 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.125 | 26.125 | 26.125 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091727 | 0.091727 | 0.091727 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32077 | 0.32077 | 0.32077 | 0.0 | 1.21 Other | | 0.06155 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7994 ave 7994 max 7994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557802 ave 557802 max 557802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557802 Ave neighs/atom = 139.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.757502462122, Press = -0.942062060125423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13093.02 -13093.02 -13267.583 -13267.583 337.70409 337.70409 67225.757 67225.757 612.08039 612.08039 29000 -13097.09 -13097.09 -13267.388 -13267.388 329.45351 329.45351 67273.741 67273.741 23.16693 23.16693 Loop time of 26.7425 on 1 procs for 1000 steps with 4000 atoms Performance: 3.231 ns/day, 7.428 hours/ns, 37.394 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.131 | 26.131 | 26.131 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16211 | 0.16211 | 0.16211 | 0.0 | 0.61 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37716 | 0.37716 | 0.37716 | 0.0 | 1.41 Other | | 0.07179 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7975 ave 7975 max 7975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557826 ave 557826 max 557826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557826 Ave neighs/atom = 139.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.72982469652, Press = -1.68088944045774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13097.09 -13097.09 -13267.388 -13267.388 329.45351 329.45351 67273.741 67273.741 23.16693 23.16693 30000 -13090.221 -13090.221 -13270.011 -13270.011 347.81595 347.81595 67320.309 67320.309 -579.19037 -579.19037 Loop time of 26.3458 on 1 procs for 1000 steps with 4000 atoms Performance: 3.279 ns/day, 7.318 hours/ns, 37.957 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.724 | 25.724 | 25.724 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13032 | 0.13032 | 0.13032 | 0.0 | 0.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.47004 | 0.47004 | 0.47004 | 0.0 | 1.78 Other | | 0.02134 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8022 ave 8022 max 8022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557636 ave 557636 max 557636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557636 Ave neighs/atom = 139.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.801881573114, Press = -0.919920925929574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13090.221 -13090.221 -13270.011 -13270.011 347.81595 347.81595 67320.309 67320.309 -579.19037 -579.19037 31000 -13098.918 -13098.918 -13269.706 -13269.706 330.40058 330.40058 67247.499 67247.499 189.72533 189.72533 Loop time of 26.6301 on 1 procs for 1000 steps with 4000 atoms Performance: 3.244 ns/day, 7.397 hours/ns, 37.551 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.204 | 26.204 | 26.204 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072217 | 0.072217 | 0.072217 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33215 | 0.33215 | 0.33215 | 0.0 | 1.25 Other | | 0.02158 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7999 ave 7999 max 7999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557438 ave 557438 max 557438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557438 Ave neighs/atom = 139.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.831042512498, Press = -0.316877917173213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13098.918 -13098.918 -13269.706 -13269.706 330.40058 330.40058 67247.499 67247.499 189.72533 189.72533 32000 -13092.449 -13092.449 -13265.181 -13265.181 334.16031 334.16031 67253.727 67253.727 444.44196 444.44196 Loop time of 27.3727 on 1 procs for 1000 steps with 4000 atoms Performance: 3.156 ns/day, 7.604 hours/ns, 36.533 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.844 | 26.844 | 26.844 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.41 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.35342 | 0.35342 | 0.35342 | 0.0 | 1.29 Other | | 0.06214 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8050 ave 8050 max 8050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557588 ave 557588 max 557588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557588 Ave neighs/atom = 139.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.809676093239, Press = -0.95044907937572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13092.449 -13092.449 -13265.181 -13265.181 334.16031 334.16031 67253.727 67253.727 444.44196 444.44196 33000 -13099.736 -13099.736 -13269.487 -13269.487 328.395 328.395 67280.989 67280.989 -197.75064 -197.75064 Loop time of 26.5526 on 1 procs for 1000 steps with 4000 atoms Performance: 3.254 ns/day, 7.376 hours/ns, 37.661 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.035 | 26.035 | 26.035 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16279 | 0.16279 | 0.16279 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31315 | 0.31315 | 0.31315 | 0.0 | 1.18 Other | | 0.04149 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8015 ave 8015 max 8015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557700 ave 557700 max 557700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557700 Ave neighs/atom = 139.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.827540693827, Press = -1.39344072215463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13099.736 -13099.736 -13269.487 -13269.487 328.395 328.395 67280.989 67280.989 -197.75064 -197.75064 34000 -13093.419 -13093.419 -13266.87 -13266.87 335.55161 335.55161 67338.29 67338.29 -730.51658 -730.51658 Loop time of 26.631 on 1 procs for 1000 steps with 4000 atoms Performance: 3.244 ns/day, 7.398 hours/ns, 37.550 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.154 | 26.154 | 26.154 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072435 | 0.072435 | 0.072435 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36267 | 0.36267 | 0.36267 | 0.0 | 1.36 Other | | 0.04177 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8038 ave 8038 max 8038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557658 ave 557658 max 557658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557658 Ave neighs/atom = 139.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.78842312107, Press = -0.366070320081793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13093.419 -13093.419 -13266.87 -13266.87 335.55161 335.55161 67338.29 67338.29 -730.51658 -730.51658 35000 -13097.938 -13097.938 -13269.126 -13269.126 331.1756 331.1756 67228.978 67228.978 418.09525 418.09525 Loop time of 30.5113 on 1 procs for 1000 steps with 4000 atoms Performance: 2.832 ns/day, 8.475 hours/ns, 32.775 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.752 | 29.752 | 29.752 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19276 | 0.19276 | 0.19276 | 0.0 | 0.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.52417 | 0.52417 | 0.52417 | 0.0 | 1.72 Other | | 0.04189 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7963 ave 7963 max 7963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557480 ave 557480 max 557480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557480 Ave neighs/atom = 139.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.779927835333, Press = 0.303830622368114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13097.938 -13097.938 -13269.126 -13269.126 331.1756 331.1756 67228.978 67228.978 418.09525 418.09525 36000 -13100.648 -13100.648 -13269.752 -13269.752 327.14253 327.14253 67155.762 67155.762 1289.4612 1289.4612 Loop time of 31.5715 on 1 procs for 1000 steps with 4000 atoms Performance: 2.737 ns/day, 8.770 hours/ns, 31.674 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.874 | 30.874 | 30.874 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11265 | 0.11265 | 0.11265 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4734 | 0.4734 | 0.4734 | 0.0 | 1.50 Other | | 0.1118 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7975 ave 7975 max 7975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557828 ave 557828 max 557828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557828 Ave neighs/atom = 139.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.761432413555, Press = -1.30246073104625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13100.648 -13100.648 -13269.752 -13269.752 327.14253 327.14253 67155.762 67155.762 1289.4612 1289.4612 37000 -13097.449 -13097.449 -13271.362 -13271.362 336.44749 336.44749 67301.225 67301.225 -479.38807 -479.38807 Loop time of 29.9552 on 1 procs for 1000 steps with 4000 atoms Performance: 2.884 ns/day, 8.321 hours/ns, 33.383 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.527 | 29.527 | 29.527 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092424 | 0.092424 | 0.092424 | 0.0 | 0.31 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.31353 | 0.31353 | 0.31353 | 0.0 | 1.05 Other | | 0.0219 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7985 ave 7985 max 7985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558036 ave 558036 max 558036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558036 Ave neighs/atom = 139.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.780219599719, Press = -2.15947763353463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13097.449 -13097.449 -13271.362 -13271.362 336.44749 336.44749 67301.225 67301.225 -479.38807 -479.38807 38000 -13088.883 -13088.883 -13262.801 -13262.801 336.45523 336.45523 67385.583 67385.583 -985.25236 -985.25236 Loop time of 29.2343 on 1 procs for 1000 steps with 4000 atoms Performance: 2.955 ns/day, 8.121 hours/ns, 34.206 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.621 | 28.621 | 28.621 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15597 | 0.15597 | 0.15597 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39788 | 0.39788 | 0.39788 | 0.0 | 1.36 Other | | 0.05956 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8016 ave 8016 max 8016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557566 ave 557566 max 557566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557566 Ave neighs/atom = 139.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.846362171019, Press = -0.589156966755387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13088.883 -13088.883 -13262.801 -13262.801 336.45523 336.45523 67385.583 67385.583 -985.25236 -985.25236 39000 -13094.652 -13094.652 -13268.572 -13268.572 336.45986 336.45986 67263.326 67263.326 200.99076 200.99076 Loop time of 29.9287 on 1 procs for 1000 steps with 4000 atoms Performance: 2.887 ns/day, 8.314 hours/ns, 33.413 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.4 | 29.4 | 29.4 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092612 | 0.092612 | 0.092612 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39386 | 0.39386 | 0.39386 | 0.0 | 1.32 Other | | 0.04177 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557386 ave 557386 max 557386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557386 Ave neighs/atom = 139.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.878607789908, Press = -0.084932263038619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13094.652 -13094.652 -13268.572 -13268.572 336.45986 336.45986 67263.326 67263.326 200.99076 200.99076 40000 -13102.265 -13102.265 -13271.968 -13271.968 328.30187 328.30187 67219.452 67219.452 423.60803 423.60803 Loop time of 29.8593 on 1 procs for 1000 steps with 4000 atoms Performance: 2.894 ns/day, 8.294 hours/ns, 33.490 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.352 | 29.352 | 29.352 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11258 | 0.11258 | 0.11258 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37333 | 0.37333 | 0.37333 | 0.0 | 1.25 Other | | 0.02183 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557740 ave 557740 max 557740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557740 Ave neighs/atom = 139.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.873653821576, Press = -0.948313155020146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13102.265 -13102.265 -13271.968 -13271.968 328.30187 328.30187 67219.452 67219.452 423.60803 423.60803 41000 -13093.536 -13093.536 -13269.416 -13269.416 340.25197 340.25197 67315.17 67315.17 -539.29885 -539.29885 Loop time of 29.2325 on 1 procs for 1000 steps with 4000 atoms Performance: 2.956 ns/day, 8.120 hours/ns, 34.209 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.699 | 28.699 | 28.699 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17262 | 0.17262 | 0.17262 | 0.0 | 0.59 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.33881 | 0.33881 | 0.33881 | 0.0 | 1.16 Other | | 0.02169 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8020 ave 8020 max 8020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557800 ave 557800 max 557800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557800 Ave neighs/atom = 139.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.826760998209, Press = -0.6313704523949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13093.536 -13093.536 -13269.416 -13269.416 340.25197 340.25197 67315.17 67315.17 -539.29885 -539.29885 42000 -13097.847 -13097.847 -13268.614 -13268.614 330.36122 330.36122 67200.747 67200.747 847.10366 847.10366 Loop time of 29.5529 on 1 procs for 1000 steps with 4000 atoms Performance: 2.924 ns/day, 8.209 hours/ns, 33.838 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.855 | 28.855 | 28.855 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11233 | 0.11233 | 0.11233 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.54399 | 0.54399 | 0.54399 | 0.0 | 1.84 Other | | 0.04197 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7973 ave 7973 max 7973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557562 ave 557562 max 557562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557562 Ave neighs/atom = 139.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.81361598002, Press = 0.312359778079845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13097.847 -13097.847 -13268.614 -13268.614 330.36122 330.36122 67200.747 67200.747 847.10366 847.10366 43000 -13091.738 -13091.738 -13262.87 -13262.87 331.06702 331.06702 67180.063 67180.063 1439.1117 1439.1117 Loop time of 27.6808 on 1 procs for 1000 steps with 4000 atoms Performance: 3.121 ns/day, 7.689 hours/ns, 36.126 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.154 | 27.154 | 27.154 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17462 | 0.17462 | 0.17462 | 0.0 | 0.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33027 | 0.33027 | 0.33027 | 0.0 | 1.19 Other | | 0.02163 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8035 ave 8035 max 8035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557856 ave 557856 max 557856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557856 Ave neighs/atom = 139.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.818945442737, Press = -1.82120017845666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13091.738 -13091.738 -13262.87 -13262.87 331.06702 331.06702 67180.063 67180.063 1439.1117 1439.1117 44000 -13095.751 -13095.751 -13268.428 -13268.428 334.05552 334.05552 67323.254 67323.254 -572.35216 -572.35216 Loop time of 24.555 on 1 procs for 1000 steps with 4000 atoms Performance: 3.519 ns/day, 6.821 hours/ns, 40.725 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.017 | 24.017 | 24.017 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1504 | 0.1504 | 0.1504 | 0.0 | 0.61 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.32607 | 0.32607 | 0.32607 | 0.0 | 1.33 Other | | 0.06168 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8049 ave 8049 max 8049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557930 ave 557930 max 557930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557930 Ave neighs/atom = 139.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.841252861411, Press = -1.16933140156652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13095.751 -13095.751 -13268.428 -13268.428 334.05552 334.05552 67323.254 67323.254 -572.35216 -572.35216 45000 -13091.781 -13091.781 -13267.724 -13267.724 340.37472 340.37472 67336.406 67336.406 -688.52865 -688.52865 Loop time of 25.8231 on 1 procs for 1000 steps with 4000 atoms Performance: 3.346 ns/day, 7.173 hours/ns, 38.725 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.423 | 25.423 | 25.423 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0823 | 0.0823 | 0.0823 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29617 | 0.29617 | 0.29617 | 0.0 | 1.15 Other | | 0.02173 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7998 ave 7998 max 7998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557484 ave 557484 max 557484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557484 Ave neighs/atom = 139.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.86405220131, Press = -0.231827718484815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13091.781 -13091.781 -13267.724 -13267.724 340.37472 340.37472 67336.406 67336.406 -688.52865 -688.52865 46000 -13095.416 -13095.416 -13271.022 -13271.022 339.72161 339.72161 67242.364 67242.364 193.22662 193.22662 Loop time of 26.9445 on 1 procs for 1000 steps with 4000 atoms Performance: 3.207 ns/day, 7.485 hours/ns, 37.113 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.437 | 26.437 | 26.437 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11251 | 0.11251 | 0.11251 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37352 | 0.37352 | 0.37352 | 0.0 | 1.39 Other | | 0.02166 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7982 ave 7982 max 7982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557414 ave 557414 max 557414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557414 Ave neighs/atom = 139.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.86556420689, Press = -0.0686133885927313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13095.416 -13095.416 -13271.022 -13271.022 339.72161 339.72161 67242.364 67242.364 193.22662 193.22662 47000 -13094.706 -13094.706 -13266.673 -13266.673 332.6808 332.6808 67154.749 67154.749 1472.3236 1472.3236 Loop time of 25.6198 on 1 procs for 1000 steps with 4000 atoms Performance: 3.372 ns/day, 7.117 hours/ns, 39.032 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.065 | 25.065 | 25.065 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07216 | 0.07216 | 0.07216 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46128 | 0.46128 | 0.46128 | 0.0 | 1.80 Other | | 0.02177 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557736 ave 557736 max 557736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557736 Ave neighs/atom = 139.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.876700425105, Press = -1.0546984763965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13094.706 -13094.706 -13266.673 -13266.673 332.6808 332.6808 67154.749 67154.749 1472.3236 1472.3236 48000 -13096.922 -13096.922 -13270.907 -13270.907 336.58507 336.58507 67363.862 67363.862 -1214.3817 -1214.3817 Loop time of 27.0837 on 1 procs for 1000 steps with 4000 atoms Performance: 3.190 ns/day, 7.523 hours/ns, 36.923 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.465 | 26.465 | 26.465 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13278 | 0.13278 | 0.13278 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39345 | 0.39345 | 0.39345 | 0.0 | 1.45 Other | | 0.09268 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7972 ave 7972 max 7972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558080 ave 558080 max 558080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558080 Ave neighs/atom = 139.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.873714242042, Press = -2.49238344425276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13096.922 -13096.922 -13270.907 -13270.907 336.58507 336.58507 67363.862 67363.862 -1214.3817 -1214.3817 49000 -13096.413 -13096.413 -13269.249 -13269.249 334.3624 334.3624 67368.949 67368.949 -1282.0578 -1282.0578 Loop time of 25.7571 on 1 procs for 1000 steps with 4000 atoms Performance: 3.354 ns/day, 7.155 hours/ns, 38.824 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.332 | 25.332 | 25.332 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11257 | 0.11257 | 0.11257 | 0.0 | 0.44 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27109 | 0.27109 | 0.27109 | 0.0 | 1.05 Other | | 0.04177 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8022 ave 8022 max 8022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557422 ave 557422 max 557422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557422 Ave neighs/atom = 139.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.908629628805, Press = -0.320065167431502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13096.413 -13096.413 -13269.249 -13269.249 334.3624 334.3624 67368.949 67368.949 -1282.0578 -1282.0578 50000 -13093.445 -13093.445 -13267.072 -13267.072 335.89354 335.89354 67269.466 67269.466 95.316016 95.316016 Loop time of 27.9201 on 1 procs for 1000 steps with 4000 atoms Performance: 3.095 ns/day, 7.756 hours/ns, 35.816 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.244 | 27.244 | 27.244 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095343 | 0.095343 | 0.095343 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48909 | 0.48909 | 0.48909 | 0.0 | 1.75 Other | | 0.09184 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8002 ave 8002 max 8002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557470 ave 557470 max 557470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557470 Ave neighs/atom = 139.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.910078330823, Press = 0.426013013769888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13093.445 -13093.445 -13267.072 -13267.072 335.89354 335.89354 67269.466 67269.466 95.316016 95.316016 51000 -13102.149 -13102.149 -13270.122 -13270.122 324.9556 324.9556 67182.311 67182.311 897.60517 897.60517 Loop time of 26.6233 on 1 procs for 1000 steps with 4000 atoms Performance: 3.245 ns/day, 7.395 hours/ns, 37.561 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.176 | 26.176 | 26.176 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072533 | 0.072533 | 0.072533 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33307 | 0.33307 | 0.33307 | 0.0 | 1.25 Other | | 0.04188 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7978 ave 7978 max 7978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557696 ave 557696 max 557696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557696 Ave neighs/atom = 139.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.898294878692, Press = -0.603455883393112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13102.149 -13102.149 -13270.122 -13270.122 324.9556 324.9556 67182.311 67182.311 897.60517 897.60517 52000 -13094.421 -13094.421 -13267.137 -13267.137 334.13105 334.13105 67304.458 67304.458 -406.70353 -406.70353 Loop time of 26.0909 on 1 procs for 1000 steps with 4000 atoms Performance: 3.311 ns/day, 7.247 hours/ns, 38.327 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.491 | 25.491 | 25.491 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093009 | 0.093009 | 0.093009 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41519 | 0.41519 | 0.41519 | 0.0 | 1.59 Other | | 0.09175 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8056 ave 8056 max 8056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557870 ave 557870 max 557870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557870 Ave neighs/atom = 139.468 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.869079998005, Press = -0.951208292332216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13094.421 -13094.421 -13267.137 -13267.137 334.13105 334.13105 67304.458 67304.458 -406.70353 -406.70353 53000 -13098.059 -13098.059 -13269.141 -13269.141 330.9708 330.9708 67310.917 67310.917 -596.51405 -596.51405 Loop time of 23.9506 on 1 procs for 1000 steps with 4000 atoms Performance: 3.607 ns/day, 6.653 hours/ns, 41.753 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.46 | 23.46 | 23.46 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12308 | 0.12308 | 0.12308 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3457 | 0.3457 | 0.3457 | 0.0 | 1.44 Other | | 0.02164 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557530 ave 557530 max 557530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557530 Ave neighs/atom = 139.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.858248864806, Press = -0.423745097329773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13098.059 -13098.059 -13269.141 -13269.141 330.9708 330.9708 67310.917 67310.917 -596.51405 -596.51405 54000 -13091.239 -13091.239 -13265.825 -13265.825 337.74742 337.74742 67295.396 67295.396 -151.94627 -151.94627 Loop time of 24.4897 on 1 procs for 1000 steps with 4000 atoms Performance: 3.528 ns/day, 6.803 hours/ns, 40.833 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.063 | 24.063 | 24.063 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072509 | 0.072509 | 0.072509 | 0.0 | 0.30 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.31262 | 0.31262 | 0.31262 | 0.0 | 1.28 Other | | 0.0419 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8010 ave 8010 max 8010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557590 ave 557590 max 557590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557590 Ave neighs/atom = 139.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.864048336839, Press = -0.133492847964269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13091.239 -13091.239 -13265.825 -13265.825 337.74742 337.74742 67295.396 67295.396 -151.94627 -151.94627 55000 -13095.659 -13095.659 -13267.115 -13267.115 331.69266 331.69266 67268.261 67268.261 61.491705 61.491705 Loop time of 25.605 on 1 procs for 1000 steps with 4000 atoms Performance: 3.374 ns/day, 7.113 hours/ns, 39.055 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.073 | 25.073 | 25.073 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13274 | 0.13274 | 0.13274 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37756 | 0.37756 | 0.37756 | 0.0 | 1.47 Other | | 0.02172 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8010 ave 8010 max 8010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557702 ave 557702 max 557702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557702 Ave neighs/atom = 139.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891830308302, Press = -0.380114252276218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13095.659 -13095.659 -13267.115 -13267.115 331.69266 331.69266 67268.261 67268.261 61.491705 61.491705 56000 -13094.659 -13094.659 -13268.373 -13268.373 336.06164 336.06164 67287.529 67287.529 -227.68475 -227.68475 Loop time of 29.0613 on 1 procs for 1000 steps with 4000 atoms Performance: 2.973 ns/day, 8.073 hours/ns, 34.410 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.492 | 28.492 | 28.492 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13303 | 0.13303 | 0.13303 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37412 | 0.37412 | 0.37412 | 0.0 | 1.29 Other | | 0.06203 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7997 ave 7997 max 7997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557566 ave 557566 max 557566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557566 Ave neighs/atom = 139.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.938732495588, Press = -0.557133970304488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13094.659 -13094.659 -13268.373 -13268.373 336.06164 336.06164 67287.529 67287.529 -227.68475 -227.68475 57000 -13096.98 -13096.98 -13268.683 -13268.683 332.17098 332.17098 67268.629 67268.629 0.83776009 0.83776009 Loop time of 28.9914 on 1 procs for 1000 steps with 4000 atoms Performance: 2.980 ns/day, 8.053 hours/ns, 34.493 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.474 | 28.474 | 28.474 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092902 | 0.092902 | 0.092902 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36277 | 0.36277 | 0.36277 | 0.0 | 1.25 Other | | 0.06195 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8015 ave 8015 max 8015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557636 ave 557636 max 557636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557636 Ave neighs/atom = 139.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.940849905344, Press = -0.0763892217334848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13096.98 -13096.98 -13268.683 -13268.683 332.17098 332.17098 67268.629 67268.629 0.83776009 0.83776009 58000 -13096.798 -13096.798 -13270.137 -13270.137 335.3362 335.3362 67173.051 67173.051 1107.3448 1107.3448 Loop time of 28.5044 on 1 procs for 1000 steps with 4000 atoms Performance: 3.031 ns/day, 7.918 hours/ns, 35.082 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.088 | 28.088 | 28.088 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072175 | 0.072175 | 0.072175 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3224 | 0.3224 | 0.3224 | 0.0 | 1.13 Other | | 0.02191 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7973 ave 7973 max 7973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557688 ave 557688 max 557688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557688 Ave neighs/atom = 139.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.978347454586, Press = -0.359337360165333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13096.798 -13096.798 -13270.137 -13270.137 335.3362 335.3362 67173.051 67173.051 1107.3448 1107.3448 59000 -13093.587 -13093.587 -13266.157 -13266.157 333.84795 333.84795 67298.386 67298.386 -155.66103 -155.66103 Loop time of 25.7993 on 1 procs for 1000 steps with 4000 atoms Performance: 3.349 ns/day, 7.166 hours/ns, 38.761 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.232 | 25.232 | 25.232 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1527 | 0.1527 | 0.1527 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35248 | 0.35248 | 0.35248 | 0.0 | 1.37 Other | | 0.06176 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8043 ave 8043 max 8043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558000 ave 558000 max 558000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558000 Ave neighs/atom = 139.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.981433577623, Press = -1.27428126480101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13093.587 -13093.587 -13266.157 -13266.157 333.84795 333.84795 67298.386 67298.386 -155.66103 -155.66103 60000 -13098.448 -13098.448 -13266.657 -13266.657 325.41263 325.41263 67362.803 67362.803 -1046.5057 -1046.5057 Loop time of 26.3033 on 1 procs for 1000 steps with 4000 atoms Performance: 3.285 ns/day, 7.306 hours/ns, 38.018 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.804 | 25.804 | 25.804 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092876 | 0.092876 | 0.092876 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3436 | 0.3436 | 0.3436 | 0.0 | 1.31 Other | | 0.06257 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8026 ave 8026 max 8026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557662 ave 557662 max 557662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557662 Ave neighs/atom = 139.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.954468016186, Press = -0.524749253345698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13098.448 -13098.448 -13266.657 -13266.657 325.41263 325.41263 67362.803 67362.803 -1046.5057 -1046.5057 61000 -13100.045 -13100.045 -13268.377 -13268.377 325.64987 325.64987 67277.14 67277.14 -119.1589 -119.1589 Loop time of 25.6956 on 1 procs for 1000 steps with 4000 atoms Performance: 3.362 ns/day, 7.138 hours/ns, 38.917 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.238 | 25.238 | 25.238 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15259 | 0.15259 | 0.15259 | 0.0 | 0.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28297 | 0.28297 | 0.28297 | 0.0 | 1.10 Other | | 0.02201 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7955 ave 7955 max 7955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557420 ave 557420 max 557420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557420 Ave neighs/atom = 139.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 67273.639569204 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0