# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.086000084877014*${_u_distance} variable latticeconst_converted equal 4.086000084877014*1 lattice fcc ${latticeconst_converted} lattice fcc 4.08600008487701 Lattice spacing in x,y,z = 4.086 4.086 4.086 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.86 40.86 40.86) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000463009 secs variable mass_converted equal 107.8682*${_u_mass} variable mass_converted equal 107.8682*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_AcklandTichyVitek_1987v2_Ag__MO_055919219575_000 pair_coeff * * Ag mass 1 ${mass_converted} mass 1 107.8682 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 68217.392307166 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 68217.392307166/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 68217.392307166/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 68217.392307166/(1*1*${_u_distance}) variable V0_metal equal 68217.392307166/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 68217.392307166*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 68217.392307166 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.00431 ghost atom cutoff = 7.00431 binsize = 3.50215, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.00431 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11738.92 -11738.92 -11869.776 -11869.776 253.15 253.15 68217.392 68217.392 2049.3803 2049.3803 1000 -11604.317 -11604.317 -11738.588 -11738.588 259.75749 259.75749 69656.193 69656.193 -713.63514 -713.63514 Loop time of 17.0973 on 1 procs for 1000 steps with 4000 atoms Performance: 5.053 ns/day, 4.749 hours/ns, 58.489 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.383 | 16.383 | 16.383 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15863 | 0.15863 | 0.15863 | 0.0 | 0.93 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.47609 | 0.47609 | 0.47609 | 0.0 | 2.78 Other | | 0.07988 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11604.317 -11604.317 -11738.588 -11738.588 259.75749 259.75749 69656.193 69656.193 -713.63514 -713.63514 2000 -11616.502 -11616.502 -11746.587 -11746.587 251.65745 251.65745 69564.746 69564.746 -245.92395 -245.92395 Loop time of 17.4125 on 1 procs for 1000 steps with 4000 atoms Performance: 4.962 ns/day, 4.837 hours/ns, 57.430 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.713 | 16.713 | 16.713 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15899 | 0.15899 | 0.15899 | 0.0 | 0.91 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.4 | 0.4 | 0.4 | 0.0 | 2.30 Other | | 0.1407 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315884 ave 315884 max 315884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315884 Ave neighs/atom = 78.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11616.502 -11616.502 -11746.587 -11746.587 251.65745 251.65745 69564.746 69564.746 -245.92395 -245.92395 3000 -11611.548 -11611.548 -11741.627 -11741.627 251.64757 251.64757 69650.492 69650.492 -996.35088 -996.35088 Loop time of 16.9725 on 1 procs for 1000 steps with 4000 atoms Performance: 5.091 ns/day, 4.715 hours/ns, 58.919 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.289 | 16.289 | 16.289 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097293 | 0.097293 | 0.097293 | 0.0 | 0.57 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56651 | 0.56651 | 0.56651 | 0.0 | 3.34 Other | | 0.0198 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315910 ave 315910 max 315910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315910 Ave neighs/atom = 78.9775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11611.548 -11611.548 -11741.627 -11741.627 251.64757 251.64757 69650.492 69650.492 -996.35088 -996.35088 4000 -11614.511 -11614.511 -11744.277 -11744.277 251.04164 251.04164 69502.4 69502.4 1254.6464 1254.6464 Loop time of 17.0497 on 1 procs for 1000 steps with 4000 atoms Performance: 5.068 ns/day, 4.736 hours/ns, 58.652 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.294 | 16.294 | 16.294 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12757 | 0.12757 | 0.12757 | 0.0 | 0.75 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52757 | 0.52757 | 0.52757 | 0.0 | 3.09 Other | | 0.1001 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315810 ave 315810 max 315810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315810 Ave neighs/atom = 78.9525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11614.511 -11614.511 -11744.277 -11744.277 251.04164 251.04164 69502.4 69502.4 1254.6464 1254.6464 5000 -11615.136 -11615.136 -11742.979 -11742.979 247.32001 247.32001 69606.603 69606.603 -568.1561 -568.1561 Loop time of 16.568 on 1 procs for 1000 steps with 4000 atoms Performance: 5.215 ns/day, 4.602 hours/ns, 60.357 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.136 | 16.136 | 16.136 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097593 | 0.097593 | 0.097593 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27523 | 0.27523 | 0.27523 | 0.0 | 1.66 Other | | 0.05955 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316130 ave 316130 max 316130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316130 Ave neighs/atom = 79.0325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.937739433577, Press = 297.72796109601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11615.136 -11615.136 -11742.979 -11742.979 247.32001 247.32001 69606.603 69606.603 -568.1561 -568.1561 6000 -11611.498 -11611.498 -11743.599 -11743.599 255.55872 255.55872 69471.37 69471.37 1910.2596 1910.2596 Loop time of 17.2078 on 1 procs for 1000 steps with 4000 atoms Performance: 5.021 ns/day, 4.780 hours/ns, 58.113 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.391 | 16.391 | 16.391 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17719 | 0.17719 | 0.17719 | 0.0 | 1.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.55983 | 0.55983 | 0.55983 | 0.0 | 3.25 Other | | 0.07959 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315866 ave 315866 max 315866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315866 Ave neighs/atom = 78.9665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.813132488298, Press = 24.5373878502662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11611.498 -11611.498 -11743.599 -11743.599 255.55872 255.55872 69471.37 69471.37 1910.2596 1910.2596 7000 -11613.918 -11613.918 -11743.383 -11743.383 250.4592 250.4592 69493.913 69493.913 1444.0965 1444.0965 Loop time of 16.6963 on 1 procs for 1000 steps with 4000 atoms Performance: 5.175 ns/day, 4.638 hours/ns, 59.894 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.137 | 16.137 | 16.137 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11754 | 0.11754 | 0.11754 | 0.0 | 0.70 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42209 | 0.42209 | 0.42209 | 0.0 | 2.53 Other | | 0.01967 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316160 ave 316160 max 316160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316160 Ave neighs/atom = 79.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.040810821743, Press = 1.0775027756283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11613.918 -11613.918 -11743.383 -11743.383 250.4592 250.4592 69493.913 69493.913 1444.0965 1444.0965 8000 -11611.672 -11611.672 -11742.258 -11742.258 252.62612 252.62612 69589.229 69589.229 -92.479035 -92.479035 Loop time of 16.7258 on 1 procs for 1000 steps with 4000 atoms Performance: 5.166 ns/day, 4.646 hours/ns, 59.788 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.113 | 16.113 | 16.113 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057468 | 0.057468 | 0.057468 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48597 | 0.48597 | 0.48597 | 0.0 | 2.91 Other | | 0.06984 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316208 ave 316208 max 316208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316208 Ave neighs/atom = 79.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.247930306472, Press = 12.3398663082564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11611.672 -11611.672 -11742.258 -11742.258 252.62612 252.62612 69589.229 69589.229 -92.479035 -92.479035 9000 -11616.873 -11616.873 -11747.268 -11747.268 252.25809 252.25809 69569.822 69569.822 -456.46286 -456.46286 Loop time of 17.5179 on 1 procs for 1000 steps with 4000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.084 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.977 | 16.977 | 16.977 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097978 | 0.097978 | 0.097978 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40237 | 0.40237 | 0.40237 | 0.0 | 2.30 Other | | 0.04018 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315892 ave 315892 max 315892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315892 Ave neighs/atom = 78.973 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.170146371177, Press = 5.1751990110701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11616.873 -11616.873 -11747.268 -11747.268 252.25809 252.25809 69569.822 69569.822 -456.46286 -456.46286 10000 -11611.311 -11611.311 -11744.407 -11744.407 257.48358 257.48358 69481.701 69481.701 1654.8054 1654.8054 Loop time of 17.534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.928 ns/day, 4.871 hours/ns, 57.032 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.983 | 16.983 | 16.983 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077895 | 0.077895 | 0.077895 | 0.0 | 0.44 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.41243 | 0.41243 | 0.41243 | 0.0 | 2.35 Other | | 0.06013 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315820 ave 315820 max 315820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315820 Ave neighs/atom = 78.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.064307312968, Press = 5.53296784275716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11611.311 -11611.311 -11744.407 -11744.407 257.48358 257.48358 69481.701 69481.701 1654.8054 1654.8054 11000 -11616.467 -11616.467 -11746.617 -11746.617 251.7827 251.7827 69534.138 69534.138 314.16524 314.16524 Loop time of 17.1357 on 1 procs for 1000 steps with 4000 atoms Performance: 5.042 ns/day, 4.760 hours/ns, 58.358 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.6 | 16.6 | 16.6 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096579 | 0.096579 | 0.096579 | 0.0 | 0.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42019 | 0.42019 | 0.42019 | 0.0 | 2.45 Other | | 0.01923 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316134 ave 316134 max 316134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316134 Ave neighs/atom = 79.0335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.916825782722, Press = 1.54341147497146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11616.467 -11616.467 -11746.617 -11746.617 251.7827 251.7827 69534.138 69534.138 314.16524 314.16524 12000 -11613.515 -11613.515 -11744.195 -11744.195 252.81025 252.81025 69565.509 69565.509 28.498622 28.498622 Loop time of 16.3773 on 1 procs for 1000 steps with 4000 atoms Performance: 5.276 ns/day, 4.549 hours/ns, 61.060 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.815 | 15.815 | 15.815 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077252 | 0.077252 | 0.077252 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3944 | 0.3944 | 0.3944 | 0.0 | 2.41 Other | | 0.09023 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316036 ave 316036 max 316036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316036 Ave neighs/atom = 79.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.881548670144, Press = 0.479996978271282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11613.515 -11613.515 -11744.195 -11744.195 252.81025 252.81025 69565.509 69565.509 28.498622 28.498622 13000 -11614.473 -11614.473 -11745.264 -11745.264 253.02437 253.02437 69574.224 69574.224 -273.36857 -273.36857 Loop time of 17.0512 on 1 procs for 1000 steps with 4000 atoms Performance: 5.067 ns/day, 4.736 hours/ns, 58.647 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.363 | 16.363 | 16.363 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037261 | 0.037261 | 0.037261 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.56318 | 0.56318 | 0.56318 | 0.0 | 3.30 Other | | 0.08725 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315870 ave 315870 max 315870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315870 Ave neighs/atom = 78.9675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.863535396169, Press = 3.32578190456034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11614.473 -11614.473 -11745.264 -11745.264 253.02437 253.02437 69574.224 69574.224 -273.36857 -273.36857 14000 -11613.146 -11613.146 -11742.138 -11742.138 249.54429 249.54429 69622.202 69622.202 -733.93903 -733.93903 Loop time of 17.4261 on 1 procs for 1000 steps with 4000 atoms Performance: 4.958 ns/day, 4.841 hours/ns, 57.385 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.907 | 16.907 | 16.907 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11729 | 0.11729 | 0.11729 | 0.0 | 0.67 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3825 | 0.3825 | 0.3825 | 0.0 | 2.19 Other | | 0.01956 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315956 ave 315956 max 315956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315956 Ave neighs/atom = 78.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.903107169044, Press = 4.29439515863566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11613.146 -11613.146 -11742.138 -11742.138 249.54429 249.54429 69622.202 69622.202 -733.93903 -733.93903 15000 -11616.895 -11616.895 -11745.194 -11745.194 248.20396 248.20396 69583.348 69583.348 -457.28977 -457.28977 Loop time of 17.6713 on 1 procs for 1000 steps with 4000 atoms Performance: 4.889 ns/day, 4.909 hours/ns, 56.589 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.073 | 17.073 | 17.073 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057417 | 0.057417 | 0.057417 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48098 | 0.48098 | 0.48098 | 0.0 | 2.72 Other | | 0.05968 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315846 ave 315846 max 315846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315846 Ave neighs/atom = 78.9615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.811808402666, Press = 1.65467906094893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11616.895 -11616.895 -11745.194 -11745.194 248.20396 248.20396 69583.348 69583.348 -457.28977 -457.28977 16000 -11612.164 -11612.164 -11743.322 -11743.322 253.73404 253.73404 69580.362 69580.362 -35.05971 -35.05971 Loop time of 17.0465 on 1 procs for 1000 steps with 4000 atoms Performance: 5.068 ns/day, 4.735 hours/ns, 58.663 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.509 | 16.509 | 16.509 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056801 | 0.056801 | 0.056801 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46079 | 0.46079 | 0.46079 | 0.0 | 2.70 Other | | 0.01958 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315830 ave 315830 max 315830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315830 Ave neighs/atom = 78.9575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.748020775546, Press = 0.609623772103145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11612.164 -11612.164 -11743.322 -11743.322 253.73404 253.73404 69580.362 69580.362 -35.05971 -35.05971 17000 -11612.523 -11612.523 -11742.738 -11742.738 251.91028 251.91028 69567.909 69567.909 173.67848 173.67848 Loop time of 16.8953 on 1 procs for 1000 steps with 4000 atoms Performance: 5.114 ns/day, 4.693 hours/ns, 59.188 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.229 | 16.229 | 16.229 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097278 | 0.097278 | 0.097278 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52823 | 0.52823 | 0.52823 | 0.0 | 3.13 Other | | 0.04031 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316116 ave 316116 max 316116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316116 Ave neighs/atom = 79.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.737568014257, Press = 3.5575836856642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11612.523 -11612.523 -11742.738 -11742.738 251.91028 251.91028 69567.909 69567.909 173.67848 173.67848 18000 -11615.879 -11615.879 -11746.546 -11746.546 252.78509 252.78509 69561.696 69561.696 -260.22182 -260.22182 Loop time of 17.4906 on 1 procs for 1000 steps with 4000 atoms Performance: 4.940 ns/day, 4.859 hours/ns, 57.174 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.812 | 16.812 | 16.812 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10786 | 0.10786 | 0.10786 | 0.0 | 0.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49092 | 0.49092 | 0.49092 | 0.0 | 2.81 Other | | 0.08016 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315914 ave 315914 max 315914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315914 Ave neighs/atom = 78.9785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.768754641333, Press = 2.05799173178749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11615.879 -11615.879 -11746.546 -11746.546 252.78509 252.78509 69561.696 69561.696 -260.22182 -260.22182 19000 -11610.367 -11610.367 -11744.874 -11744.874 260.21282 260.21282 69609.948 69609.948 -796.77441 -796.77441 Loop time of 17.502 on 1 procs for 1000 steps with 4000 atoms Performance: 4.937 ns/day, 4.862 hours/ns, 57.136 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.845 | 16.845 | 16.845 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097875 | 0.097875 | 0.097875 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47899 | 0.47899 | 0.47899 | 0.0 | 2.74 Other | | 0.0799 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315976 ave 315976 max 315976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315976 Ave neighs/atom = 78.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.72089868698, Press = 0.320394392808704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11610.367 -11610.367 -11744.874 -11744.874 260.21282 260.21282 69609.948 69609.948 -796.77441 -796.77441 20000 -11612.909 -11612.909 -11744.204 -11744.204 253.99796 253.99796 69640.968 69640.968 -1263.7645 -1263.7645 Loop time of 16.9714 on 1 procs for 1000 steps with 4000 atoms Performance: 5.091 ns/day, 4.714 hours/ns, 58.923 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.493 | 16.493 | 16.493 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057038 | 0.057038 | 0.057038 | 0.0 | 0.34 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.38139 | 0.38139 | 0.38139 | 0.0 | 2.25 Other | | 0.03964 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315912 ave 315912 max 315912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315912 Ave neighs/atom = 78.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.767589445376, Press = 0.514613602643916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11612.909 -11612.909 -11744.204 -11744.204 253.99796 253.99796 69640.968 69640.968 -1263.7645 -1263.7645 21000 -11613.125 -11613.125 -11744.073 -11744.073 253.3282 253.3282 69583.613 69583.613 -293.01413 -293.01413 Loop time of 16.796 on 1 procs for 1000 steps with 4000 atoms Performance: 5.144 ns/day, 4.666 hours/ns, 59.538 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.306 | 16.306 | 16.306 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07696 | 0.07696 | 0.07696 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.3729 | 0.3729 | 0.3729 | 0.0 | 2.22 Other | | 0.03962 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315732 ave 315732 max 315732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315732 Ave neighs/atom = 78.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.873700315218, Press = 1.54219673113803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11613.125 -11613.125 -11744.073 -11744.073 253.3282 253.3282 69583.613 69583.613 -293.01413 -293.01413 22000 -11612.437 -11612.437 -11744.251 -11744.251 255.00335 255.00335 69557.965 69557.965 181.99647 181.99647 Loop time of 16.1735 on 1 procs for 1000 steps with 4000 atoms Performance: 5.342 ns/day, 4.493 hours/ns, 61.830 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.617 | 15.617 | 15.617 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076459 | 0.076459 | 0.076459 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44037 | 0.44037 | 0.44037 | 0.0 | 2.72 Other | | 0.03942 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316004 ave 316004 max 316004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316004 Ave neighs/atom = 79.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.836436843513, Press = 2.45104180984997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11612.437 -11612.437 -11744.251 -11744.251 255.00335 255.00335 69557.965 69557.965 181.99647 181.99647 23000 -11611.3 -11611.3 -11743.191 -11743.191 255.15112 255.15112 69635.327 69635.327 -990.56233 -990.56233 Loop time of 16.3391 on 1 procs for 1000 steps with 4000 atoms Performance: 5.288 ns/day, 4.539 hours/ns, 61.203 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.832 | 15.832 | 15.832 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056646 | 0.056646 | 0.056646 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.38058 | 0.38058 | 0.38058 | 0.0 | 2.33 Other | | 0.06966 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316058 ave 316058 max 316058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316058 Ave neighs/atom = 79.0145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.928631548784, Press = 2.41692295923824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11611.3 -11611.3 -11743.191 -11743.191 255.15112 255.15112 69635.327 69635.327 -990.56233 -990.56233 24000 -11613.451 -11613.451 -11745.309 -11745.309 255.08895 255.08895 69554.724 69554.724 100.08097 100.08097 Loop time of 15.8658 on 1 procs for 1000 steps with 4000 atoms Performance: 5.446 ns/day, 4.407 hours/ns, 63.029 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.328 | 15.328 | 15.328 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037057 | 0.037057 | 0.037057 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46138 | 0.46138 | 0.46138 | 0.0 | 2.91 Other | | 0.03961 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315950 ave 315950 max 315950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315950 Ave neighs/atom = 78.9875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.940140708548, Press = 3.4506972312168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11613.451 -11613.451 -11745.309 -11745.309 255.08895 255.08895 69554.724 69554.724 100.08097 100.08097 25000 -11615.682 -11615.682 -11744.855 -11744.855 249.89399 249.89399 69577.267 69577.267 -276.76487 -276.76487 Loop time of 16.3042 on 1 procs for 1000 steps with 4000 atoms Performance: 5.299 ns/day, 4.529 hours/ns, 61.334 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.648 | 15.648 | 15.648 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077136 | 0.077136 | 0.077136 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53968 | 0.53968 | 0.53968 | 0.0 | 3.31 Other | | 0.03976 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316064 ave 316064 max 316064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316064 Ave neighs/atom = 79.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.94781041278, Press = 0.743286781664186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11615.682 -11615.682 -11744.855 -11744.855 249.89399 249.89399 69577.267 69577.267 -276.76487 -276.76487 26000 -11610.827 -11610.827 -11743.958 -11743.958 257.55102 257.55102 69615.252 69615.252 -784.48358 -784.48358 Loop time of 15.7955 on 1 procs for 1000 steps with 4000 atoms Performance: 5.470 ns/day, 4.388 hours/ns, 63.309 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.157 | 15.157 | 15.157 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097071 | 0.097071 | 0.097071 | 0.0 | 0.61 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52171 | 0.52171 | 0.52171 | 0.0 | 3.30 Other | | 0.01971 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315904 ave 315904 max 315904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315904 Ave neighs/atom = 78.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.879972386073, Press = 2.17388377261318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11610.827 -11610.827 -11743.958 -11743.958 257.55102 257.55102 69615.252 69615.252 -784.48358 -784.48358 27000 -11617.758 -11617.758 -11745.775 -11745.775 247.6572 247.6572 69505.872 69505.872 824.66037 824.66037 Loop time of 16.1459 on 1 procs for 1000 steps with 4000 atoms Performance: 5.351 ns/day, 4.485 hours/ns, 61.935 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.488 | 15.488 | 15.488 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07414 | 0.07414 | 0.07414 | 0.0 | 0.46 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.4891 | 0.4891 | 0.4891 | 0.0 | 3.03 Other | | 0.09446 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315826 ave 315826 max 315826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315826 Ave neighs/atom = 78.9565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.869329316297, Press = 2.78776546810784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11617.758 -11617.758 -11745.775 -11745.775 247.6572 247.6572 69505.872 69505.872 824.66037 824.66037 28000 -11612.597 -11612.597 -11742.808 -11742.808 251.90176 251.90176 69603.994 69603.994 -441.06243 -441.06243 Loop time of 16.1533 on 1 procs for 1000 steps with 4000 atoms Performance: 5.349 ns/day, 4.487 hours/ns, 61.907 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.645 | 15.645 | 15.645 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056908 | 0.056908 | 0.056908 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41165 | 0.41165 | 0.41165 | 0.0 | 2.55 Other | | 0.03978 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316030 ave 316030 max 316030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316030 Ave neighs/atom = 79.0075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.834734686245, Press = 0.915747810913088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11612.597 -11612.597 -11742.808 -11742.808 251.90176 251.90176 69603.994 69603.994 -441.06243 -441.06243 29000 -11615.001 -11615.001 -11746.543 -11746.543 254.47641 254.47641 69545.463 69545.463 67.174295 67.174295 Loop time of 15.9116 on 1 procs for 1000 steps with 4000 atoms Performance: 5.430 ns/day, 4.420 hours/ns, 62.847 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.415 | 15.415 | 15.415 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057423 | 0.057423 | 0.057423 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38945 | 0.38945 | 0.38945 | 0.0 | 2.45 Other | | 0.04976 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315944 ave 315944 max 315944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315944 Ave neighs/atom = 78.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.789326248744, Press = 1.18148588973981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11615.001 -11615.001 -11746.543 -11746.543 254.47641 254.47641 69545.463 69545.463 67.174295 67.174295 30000 -11611.279 -11611.279 -11742.301 -11742.301 253.47037 253.47037 69599.373 69599.373 -246.19269 -246.19269 Loop time of 15.709 on 1 procs for 1000 steps with 4000 atoms Performance: 5.500 ns/day, 4.364 hours/ns, 63.658 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.179 | 15.179 | 15.179 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097205 | 0.097205 | 0.097205 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39339 | 0.39339 | 0.39339 | 0.0 | 2.50 Other | | 0.03954 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315872 ave 315872 max 315872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315872 Ave neighs/atom = 78.968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.800053769483, Press = 1.40381310813107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11611.279 -11611.279 -11742.301 -11742.301 253.47037 253.47037 69599.373 69599.373 -246.19269 -246.19269 31000 -11618.584 -11618.584 -11747.015 -11747.015 248.45859 248.45859 69461.725 69461.725 1533.1974 1533.1974 Loop time of 15.7314 on 1 procs for 1000 steps with 4000 atoms Performance: 5.492 ns/day, 4.370 hours/ns, 63.567 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.988 | 14.988 | 14.988 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11734 | 0.11734 | 0.11734 | 0.0 | 0.75 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.54611 | 0.54611 | 0.54611 | 0.0 | 3.47 Other | | 0.07984 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315820 ave 315820 max 315820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315820 Ave neighs/atom = 78.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.762691031183, Press = 1.83369271887917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11618.584 -11618.584 -11747.015 -11747.015 248.45859 248.45859 69461.725 69461.725 1533.1974 1533.1974 32000 -11612.562 -11612.562 -11744.086 -11744.086 254.44207 254.44207 69503.92 69503.92 1234.2805 1234.2805 Loop time of 14.922 on 1 procs for 1000 steps with 4000 atoms Performance: 5.790 ns/day, 4.145 hours/ns, 67.015 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.433 | 14.433 | 14.433 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037595 | 0.037595 | 0.037595 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41149 | 0.41149 | 0.41149 | 0.0 | 2.76 Other | | 0.03986 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316172 ave 316172 max 316172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316172 Ave neighs/atom = 79.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.775579516359, Press = -0.162641284753344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11612.562 -11612.562 -11744.086 -11744.086 254.44207 254.44207 69503.92 69503.92 1234.2805 1234.2805 33000 -11614.062 -11614.062 -11745.224 -11745.224 253.74244 253.74244 69556.813 69556.813 27.280815 27.280815 Loop time of 15.1747 on 1 procs for 1000 steps with 4000 atoms Performance: 5.694 ns/day, 4.215 hours/ns, 65.899 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.518 | 14.518 | 14.518 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096583 | 0.096583 | 0.096583 | 0.0 | 0.64 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48053 | 0.48053 | 0.48053 | 0.0 | 3.17 Other | | 0.07958 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315918 ave 315918 max 315918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315918 Ave neighs/atom = 78.9795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.801817028222, Press = -0.548834140072624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11614.062 -11614.062 -11745.224 -11745.224 253.74244 253.74244 69556.813 69556.813 27.280815 27.280815 34000 -11613.548 -11613.548 -11744.13 -11744.13 252.61837 252.61837 69641.969 69641.969 -1335.6599 -1335.6599 Loop time of 14.977 on 1 procs for 1000 steps with 4000 atoms Performance: 5.769 ns/day, 4.160 hours/ns, 66.769 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.469 | 14.469 | 14.469 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056881 | 0.056881 | 0.056881 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.39107 | 0.39107 | 0.39107 | 0.0 | 2.61 Other | | 0.0597 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315894 ave 315894 max 315894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315894 Ave neighs/atom = 78.9735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.799521729203, Press = -0.624983069529788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11613.548 -11613.548 -11744.13 -11744.13 252.61837 252.61837 69641.969 69641.969 -1335.6599 -1335.6599 35000 -11613.948 -11613.948 -11744.074 -11744.074 251.7375 251.7375 69596.049 69596.049 -561.69897 -561.69897 Loop time of 14.7468 on 1 procs for 1000 steps with 4000 atoms Performance: 5.859 ns/day, 4.096 hours/ns, 67.811 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.181 | 14.181 | 14.181 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076333 | 0.076333 | 0.076333 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47022 | 0.47022 | 0.47022 | 0.0 | 3.19 Other | | 0.01948 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315830 ave 315830 max 315830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315830 Ave neighs/atom = 78.9575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.815693374024, Press = 1.23659539391863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11613.948 -11613.948 -11744.074 -11744.074 251.7375 251.7375 69596.049 69596.049 -561.69897 -561.69897 36000 -11612.371 -11612.371 -11744.854 -11744.854 256.29694 256.29694 69591.017 69591.017 -527.71902 -527.71902 Loop time of 14.5945 on 1 procs for 1000 steps with 4000 atoms Performance: 5.920 ns/day, 4.054 hours/ns, 68.519 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.148 | 14.148 | 14.148 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07676 | 0.07676 | 0.07676 | 0.0 | 0.53 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.33012 | 0.33012 | 0.33012 | 0.0 | 2.26 Other | | 0.03972 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315902 ave 315902 max 315902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315902 Ave neighs/atom = 78.9755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.836841077297, Press = 0.737400296035015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11612.371 -11612.371 -11744.854 -11744.854 256.29694 256.29694 69591.017 69591.017 -527.71902 -527.71902 37000 -11619.369 -11619.369 -11747.556 -11747.556 247.98721 247.98721 69576.735 69576.735 -747.57587 -747.57587 Loop time of 14.6251 on 1 procs for 1000 steps with 4000 atoms Performance: 5.908 ns/day, 4.063 hours/ns, 68.375 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.008 | 14.008 | 14.008 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.207 | 0.207 | 0.207 | 0.0 | 1.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37021 | 0.37021 | 0.37021 | 0.0 | 2.53 Other | | 0.03969 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315918 ave 315918 max 315918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315918 Ave neighs/atom = 78.9795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.814183510268, Press = 0.617940718828421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11619.369 -11619.369 -11747.556 -11747.556 247.98721 247.98721 69576.735 69576.735 -747.57587 -747.57587 38000 -11611.037 -11611.037 -11742.653 -11742.653 254.61999 254.61999 69585.543 69585.543 -61.394202 -61.394202 Loop time of 14.6515 on 1 procs for 1000 steps with 4000 atoms Performance: 5.897 ns/day, 4.070 hours/ns, 68.252 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.236 | 14.236 | 14.236 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096691 | 0.096691 | 0.096691 | 0.0 | 0.66 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29966 | 0.29966 | 0.29966 | 0.0 | 2.05 Other | | 0.01936 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315772 ave 315772 max 315772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315772 Ave neighs/atom = 78.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.816167596211, Press = 0.710416750562582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11611.037 -11611.037 -11742.653 -11742.653 254.61999 254.61999 69585.543 69585.543 -61.394202 -61.394202 39000 -11617.472 -11617.472 -11746.113 -11746.113 248.86388 248.86388 69590.332 69590.332 -719.93903 -719.93903 Loop time of 13.8686 on 1 procs for 1000 steps with 4000 atoms Performance: 6.230 ns/day, 3.852 hours/ns, 72.105 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.335 | 13.335 | 13.335 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036075 | 0.036075 | 0.036075 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45853 | 0.45853 | 0.45853 | 0.0 | 3.31 Other | | 0.03932 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315912 ave 315912 max 315912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315912 Ave neighs/atom = 78.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.79294940423, Press = 0.455451805145055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11617.472 -11617.472 -11746.113 -11746.113 248.86388 248.86388 69590.332 69590.332 -719.93903 -719.93903 40000 -11611.984 -11611.984 -11743.667 -11743.667 254.74991 254.74991 69640.076 69640.076 -1221.7505 -1221.7505 Loop time of 14.4774 on 1 procs for 1000 steps with 4000 atoms Performance: 5.968 ns/day, 4.022 hours/ns, 69.073 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.031 | 14.031 | 14.031 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076352 | 0.076352 | 0.076352 | 0.0 | 0.53 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3305 | 0.3305 | 0.3305 | 0.0 | 2.28 Other | | 0.03953 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315802 ave 315802 max 315802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315802 Ave neighs/atom = 78.9505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.785673189987, Press = 0.866166152947379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11611.984 -11611.984 -11743.667 -11743.667 254.74991 254.74991 69640.076 69640.076 -1221.7505 -1221.7505 41000 -11611.192 -11611.192 -11743.208 -11743.208 255.3928 255.3928 69574.542 69574.542 56.260185 56.260185 Loop time of 14.7739 on 1 procs for 1000 steps with 4000 atoms Performance: 5.848 ns/day, 4.104 hours/ns, 67.687 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.197 | 14.197 | 14.197 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036579 | 0.036579 | 0.036579 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46083 | 0.46083 | 0.46083 | 0.0 | 3.12 Other | | 0.07968 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315782 ave 315782 max 315782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315782 Ave neighs/atom = 78.9455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.805077263246, Press = 0.499530871322443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11611.192 -11611.192 -11743.208 -11743.208 255.3928 255.3928 69574.542 69574.542 56.260185 56.260185 42000 -11612.457 -11612.457 -11743.215 -11743.215 252.96085 252.96085 69613.794 69613.794 -630.00746 -630.00746 Loop time of 14.8308 on 1 procs for 1000 steps with 4000 atoms Performance: 5.826 ns/day, 4.120 hours/ns, 67.427 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.212 | 14.212 | 14.212 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073621 | 0.073621 | 0.073621 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50549 | 0.50549 | 0.50549 | 0.0 | 3.41 Other | | 0.03988 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315912 ave 315912 max 315912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315912 Ave neighs/atom = 78.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.848497663369, Press = 0.219770503204766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11612.457 -11612.457 -11743.215 -11743.215 252.96085 252.96085 69613.794 69613.794 -630.00746 -630.00746 43000 -11617.044 -11617.044 -11746.716 -11746.716 250.85843 250.85843 69548.868 69548.868 0.77497776 0.77497776 Loop time of 14.3788 on 1 procs for 1000 steps with 4000 atoms Performance: 6.009 ns/day, 3.994 hours/ns, 69.547 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.913 | 13.913 | 13.913 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10644 | 0.10644 | 0.10644 | 0.0 | 0.74 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34005 | 0.34005 | 0.34005 | 0.0 | 2.36 Other | | 0.01961 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315874 ave 315874 max 315874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315874 Ave neighs/atom = 78.9685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.849192514509, Press = 1.51890452956964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11617.044 -11617.044 -11746.716 -11746.716 250.85843 250.85843 69548.868 69548.868 0.77497776 0.77497776 44000 -11606.313 -11606.313 -11741.745 -11741.745 262.00255 262.00255 69544.785 69544.785 931.8724 931.8724 Loop time of 14.5983 on 1 procs for 1000 steps with 4000 atoms Performance: 5.919 ns/day, 4.055 hours/ns, 68.501 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.141 | 14.141 | 14.141 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096872 | 0.096872 | 0.096872 | 0.0 | 0.66 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34008 | 0.34008 | 0.34008 | 0.0 | 2.33 Other | | 0.01991 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316004 ave 316004 max 316004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316004 Ave neighs/atom = 79.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.879212861891, Press = 0.293850278657831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11606.313 -11606.313 -11741.745 -11741.745 262.00255 262.00255 69544.785 69544.785 931.8724 931.8724 45000 -11616.375 -11616.375 -11745.088 -11745.088 249.00419 249.00419 69612.668 69612.668 -904.66292 -904.66292 Loop time of 14.4152 on 1 procs for 1000 steps with 4000 atoms Performance: 5.994 ns/day, 4.004 hours/ns, 69.371 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.802 | 13.802 | 13.802 | 0.0 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056346 | 0.056346 | 0.056346 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.53758 | 0.53758 | 0.53758 | 0.0 | 3.73 Other | | 0.01955 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315962 ave 315962 max 315962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315962 Ave neighs/atom = 78.9905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.909339239276, Press = -0.17210193679093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11616.375 -11616.375 -11745.088 -11745.088 249.00419 249.00419 69612.668 69612.668 -904.66292 -904.66292 46000 -11616.067 -11616.067 -11746.487 -11746.487 252.30629 252.30629 69593.564 69593.564 -830.32509 -830.32509 Loop time of 13.8969 on 1 procs for 1000 steps with 4000 atoms Performance: 6.217 ns/day, 3.860 hours/ns, 71.959 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.259 | 13.259 | 13.259 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11679 | 0.11679 | 0.11679 | 0.0 | 0.84 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42162 | 0.42162 | 0.42162 | 0.0 | 3.03 Other | | 0.09984 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315810 ave 315810 max 315810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315810 Ave neighs/atom = 78.9525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.913292510802, Press = 0.248235802017907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11616.067 -11616.067 -11746.487 -11746.487 252.30629 252.30629 69593.564 69593.564 -830.32509 -830.32509 47000 -11606.793 -11606.793 -11740.921 -11740.921 259.47924 259.47924 69520.626 69520.626 1393.0437 1393.0437 Loop time of 14.0236 on 1 procs for 1000 steps with 4000 atoms Performance: 6.161 ns/day, 3.895 hours/ns, 71.308 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.567 | 13.567 | 13.567 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096211 | 0.096211 | 0.096211 | 0.0 | 0.69 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34068 | 0.34068 | 0.34068 | 0.0 | 2.43 Other | | 0.01968 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315766 ave 315766 max 315766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315766 Ave neighs/atom = 78.9415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.944268692182, Press = 0.388658400210807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11606.793 -11606.793 -11740.921 -11740.921 259.47924 259.47924 69520.626 69520.626 1393.0437 1393.0437 48000 -11614.738 -11614.738 -11744.859 -11744.859 251.72753 251.72753 69585.003 69585.003 -474.66827 -474.66827 Loop time of 14.7544 on 1 procs for 1000 steps with 4000 atoms Performance: 5.856 ns/day, 4.098 hours/ns, 67.776 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.089 | 14.089 | 14.089 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096495 | 0.096495 | 0.096495 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46926 | 0.46926 | 0.46926 | 0.0 | 3.18 Other | | 0.09954 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316072 ave 316072 max 316072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316072 Ave neighs/atom = 79.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.972674710768, Press = -0.260553595411499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11614.738 -11614.738 -11744.859 -11744.859 251.72753 251.72753 69585.003 69585.003 -474.66827 -474.66827 49000 -11613.996 -11613.996 -11743.828 -11743.828 251.16746 251.16746 69590.851 69590.851 -396.36472 -396.36472 Loop time of 14.6864 on 1 procs for 1000 steps with 4000 atoms Performance: 5.883 ns/day, 4.080 hours/ns, 68.090 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.979 | 13.979 | 13.979 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11686 | 0.11686 | 0.11686 | 0.0 | 0.80 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4811 | 0.4811 | 0.4811 | 0.0 | 3.28 Other | | 0.1097 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315876 ave 315876 max 315876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315876 Ave neighs/atom = 78.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 69568.810336125 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0