# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8553245961666107*${_u_distance} variable latticeconst_converted equal 2.8553245961666107*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85532459616661 Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000351906 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style hybrid/overlay eam/alloy eam/fs pair_coeff * * eam/alloy ./SM_699257350704_000-files/b'FeCrW_d.eam.alloy' Fe pair_coeff * * eam/fs ./SM_699257350704_000-files/b'FeCrW_s.eam.fs' Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23279.1146518723 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1146518723/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1146518723/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1146518723/(1*1*${_u_distance}) variable V0_metal equal 23279.1146518723/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23279.1146518723*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23279.1146518723 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8163.9551 -8163.9551 -8244.8702 -8244.8702 313.15 313.15 23279.115 23279.115 3712.6797 3712.6797 1000 -8077.9134 -8077.9134 -8153.1836 -8153.1836 291.3035 291.3035 23361.498 23361.498 908.90798 908.90798 Loop time of 29.1285 on 1 procs for 1000 steps with 2000 atoms Performance: 2.966 ns/day, 8.091 hours/ns, 34.331 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.535 | 28.535 | 28.535 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06369 | 0.06369 | 0.06369 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.42646 | 0.42646 | 0.42646 | 0.0 | 1.46 Other | | 0.1033 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136000 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8077.9134 -8077.9134 -8153.1836 -8153.1836 291.3035 291.3035 23361.498 23361.498 908.90798 908.90798 2000 -8078.0655 -8078.0655 -8158.5651 -8158.5651 311.54152 311.54152 23342.075 23342.075 2212.7573 2212.7573 Loop time of 37.7355 on 1 procs for 1000 steps with 2000 atoms Performance: 2.290 ns/day, 10.482 hours/ns, 26.500 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.091 | 37.091 | 37.091 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29732 | 0.29732 | 0.29732 | 0.0 | 0.79 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.33389 | 0.33389 | 0.33389 | 0.0 | 0.88 Other | | 0.01321 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139451 ave 139451 max 139451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139451 Ave neighs/atom = 69.7255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8078.0655 -8078.0655 -8158.5651 -8158.5651 311.54152 311.54152 23342.075 23342.075 2212.7573 2212.7573 3000 -8078.6504 -8078.6504 -8155.7099 -8155.7099 298.22819 298.22819 23385.329 23385.329 -726.08263 -726.08263 Loop time of 38.5658 on 1 procs for 1000 steps with 2000 atoms Performance: 2.240 ns/day, 10.713 hours/ns, 25.930 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.998 | 37.998 | 37.998 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18629 | 0.18629 | 0.18629 | 0.0 | 0.48 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.36707 | 0.36707 | 0.36707 | 0.0 | 0.95 Other | | 0.01407 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139035 ave 139035 max 139035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139035 Ave neighs/atom = 69.5175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8078.6504 -8078.6504 -8155.7099 -8155.7099 298.22819 298.22819 23385.329 23385.329 -726.08263 -726.08263 4000 -8077.4321 -8077.4321 -8156.9848 -8156.9848 307.8772 307.8772 23387.366 23387.366 -357.97206 -357.97206 Loop time of 36.7967 on 1 procs for 1000 steps with 2000 atoms Performance: 2.348 ns/day, 10.221 hours/ns, 27.176 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.118 | 36.118 | 36.118 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12466 | 0.12466 | 0.12466 | 0.0 | 0.34 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.51038 | 0.51038 | 0.51038 | 0.0 | 1.39 Other | | 0.04364 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138961 ave 138961 max 138961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138961 Ave neighs/atom = 69.4805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8077.4321 -8077.4321 -8156.9848 -8156.9848 307.8772 307.8772 23387.366 23387.366 -357.97206 -357.97206 5000 -8079.0946 -8079.0946 -8162.1899 -8162.1899 321.5875 321.5875 23332.537 23332.537 2795.0392 2795.0392 Loop time of 36.2911 on 1 procs for 1000 steps with 2000 atoms Performance: 2.381 ns/day, 10.081 hours/ns, 27.555 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.711 | 35.711 | 35.711 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1552 | 0.1552 | 0.1552 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41143 | 0.41143 | 0.41143 | 0.0 | 1.13 Other | | 0.01346 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138831 ave 138831 max 138831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138831 Ave neighs/atom = 69.4155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.470035886142, Press = -840.513897566527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8079.0946 -8079.0946 -8162.1899 -8162.1899 321.5875 321.5875 23332.537 23332.537 2795.0392 2795.0392 6000 -8076.9112 -8076.9112 -8156.3899 -8156.3899 307.59056 307.59056 23371.495 23371.495 60.654241 60.654241 Loop time of 35.1381 on 1 procs for 1000 steps with 2000 atoms Performance: 2.459 ns/day, 9.761 hours/ns, 28.459 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.73 | 34.73 | 34.73 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12294 | 0.12294 | 0.12294 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2719 | 0.2719 | 0.2719 | 0.0 | 0.77 Other | | 0.013 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138852 ave 138852 max 138852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138852 Ave neighs/atom = 69.426 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.223387126308, Press = -124.029428727701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8076.9112 -8076.9112 -8156.3899 -8156.3899 307.59056 307.59056 23371.495 23371.495 60.654241 60.654241 7000 -8085.1128 -8085.1128 -8164.0522 -8164.0522 305.50354 305.50354 23379.436 23379.436 -895.55709 -895.55709 Loop time of 35.8369 on 1 procs for 1000 steps with 2000 atoms Performance: 2.411 ns/day, 9.955 hours/ns, 27.904 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.189 | 35.189 | 35.189 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12283 | 0.12283 | 0.12283 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.4823 | 0.4823 | 0.4823 | 0.0 | 1.35 Other | | 0.04299 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139130 ave 139130 max 139130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139130 Ave neighs/atom = 69.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.390570101819, Press = -11.1031875612515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8085.1128 -8085.1128 -8164.0522 -8164.0522 305.50354 305.50354 23379.436 23379.436 -895.55709 -895.55709 8000 -8077.239 -8077.239 -8159.8457 -8159.8457 319.69656 319.69656 23350.448 23350.448 1163.3391 1163.3391 Loop time of 35.2718 on 1 procs for 1000 steps with 2000 atoms Performance: 2.450 ns/day, 9.798 hours/ns, 28.351 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.835 | 34.835 | 34.835 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12312 | 0.12312 | 0.12312 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2704 | 0.2704 | 0.2704 | 0.0 | 0.77 Other | | 0.04283 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138534 ave 138534 max 138534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138534 Ave neighs/atom = 69.267 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.712635396237, Press = -29.4202047672417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8077.239 -8077.239 -8159.8457 -8159.8457 319.69656 319.69656 23350.448 23350.448 1163.3391 1163.3391 9000 -8078.1891 -8078.1891 -8160.2514 -8160.2514 317.58924 317.58924 23405.161 23405.161 -2024.6313 -2024.6313 Loop time of 35.3948 on 1 procs for 1000 steps with 2000 atoms Performance: 2.441 ns/day, 9.832 hours/ns, 28.253 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.777 | 34.777 | 34.777 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15368 | 0.15368 | 0.15368 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36109 | 0.36109 | 0.36109 | 0.0 | 1.02 Other | | 0.103 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139173 ave 139173 max 139173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139173 Ave neighs/atom = 69.5865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.888673208992, Press = -29.4288518449876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8078.1891 -8078.1891 -8160.2514 -8160.2514 317.58924 317.58924 23405.161 23405.161 -2024.6313 -2024.6313 10000 -8078.5118 -8078.5118 -8159.4441 -8159.4441 313.21647 313.21647 23388.883 23388.883 -895.14223 -895.14223 Loop time of 35.4899 on 1 procs for 1000 steps with 2000 atoms Performance: 2.434 ns/day, 9.858 hours/ns, 28.177 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.842 | 34.842 | 34.842 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093466 | 0.093466 | 0.093466 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.54165 | 0.54165 | 0.54165 | 0.0 | 1.53 Other | | 0.01289 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138583 ave 138583 max 138583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138583 Ave neighs/atom = 69.2915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.258248900246, Press = -4.02611027415391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8078.5118 -8078.5118 -8159.4441 -8159.4441 313.21647 313.21647 23388.883 23388.883 -895.14223 -895.14223 11000 -8078.8678 -8078.8678 -8159.1101 -8159.1101 310.54607 310.54607 23361.448 23361.448 893.82196 893.82196 Loop time of 35.3968 on 1 procs for 1000 steps with 2000 atoms Performance: 2.441 ns/day, 9.832 hours/ns, 28.251 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.839 | 34.839 | 34.839 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12309 | 0.12309 | 0.12309 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.39174 | 0.39174 | 0.39174 | 0.0 | 1.11 Other | | 0.0429 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138695 ave 138695 max 138695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138695 Ave neighs/atom = 69.3475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.580875492418, Press = -13.4752002309305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8078.8678 -8078.8678 -8159.1101 -8159.1101 310.54607 310.54607 23361.448 23361.448 893.82196 893.82196 12000 -8075.6532 -8075.6532 -8158.5172 -8158.5172 320.6921 320.6921 23415.035 23415.035 -2440.2491 -2440.2491 Loop time of 34.9004 on 1 procs for 1000 steps with 2000 atoms Performance: 2.476 ns/day, 9.695 hours/ns, 28.653 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.433 | 34.433 | 34.433 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1234 | 0.1234 | 0.1234 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30127 | 0.30127 | 0.30127 | 0.0 | 0.86 Other | | 0.04271 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139005 ave 139005 max 139005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139005 Ave neighs/atom = 69.5025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.696056053087, Press = -19.1176585530968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8075.6532 -8075.6532 -8158.5172 -8158.5172 320.6921 320.6921 23415.035 23415.035 -2440.2491 -2440.2491 13000 -8079.1838 -8079.1838 -8160.3771 -8160.3771 314.22632 314.22632 23403.51 23403.51 -2166.2314 -2166.2314 Loop time of 35.4915 on 1 procs for 1000 steps with 2000 atoms Performance: 2.434 ns/day, 9.859 hours/ns, 28.176 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.964 | 34.964 | 34.964 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15364 | 0.15364 | 0.15364 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30103 | 0.30103 | 0.30103 | 0.0 | 0.85 Other | | 0.07326 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138370 ave 138370 max 138370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138370 Ave neighs/atom = 69.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.850096514209, Press = 4.17003027780789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8079.1838 -8079.1838 -8160.3771 -8160.3771 314.22632 314.22632 23403.51 23403.51 -2166.2314 -2166.2314 14000 -8077.849 -8077.849 -8159.3712 -8159.3712 315.49903 315.49903 23360.937 23360.937 1038.0417 1038.0417 Loop time of 35.3555 on 1 procs for 1000 steps with 2000 atoms Performance: 2.444 ns/day, 9.821 hours/ns, 28.284 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.587 | 34.587 | 34.587 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30294 | 0.30294 | 0.30294 | 0.0 | 0.86 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.39234 | 0.39234 | 0.39234 | 0.0 | 1.11 Other | | 0.07281 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138661 ave 138661 max 138661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138661 Ave neighs/atom = 69.3305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.687560594358, Press = -5.90025907053673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8077.849 -8077.849 -8159.3712 -8159.3712 315.49903 315.49903 23360.937 23360.937 1038.0417 1038.0417 15000 -8078.8999 -8078.8999 -8159.7858 -8159.7858 313.03663 313.03663 23382.412 23382.412 -610.01188 -610.01188 Loop time of 35.0842 on 1 procs for 1000 steps with 2000 atoms Performance: 2.463 ns/day, 9.746 hours/ns, 28.503 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.647 | 34.647 | 34.647 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092977 | 0.092977 | 0.092977 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30162 | 0.30162 | 0.30162 | 0.0 | 0.86 Other | | 0.04282 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138908 ave 138908 max 138908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138908 Ave neighs/atom = 69.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.449573703716, Press = -6.71365551824156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8078.8999 -8078.8999 -8159.7858 -8159.7858 313.03663 313.03663 23382.412 23382.412 -610.01188 -610.01188 16000 -8077.1129 -8077.1129 -8159.5097 -8159.5097 318.88383 318.88383 23379.904 23379.904 -118.67677 -118.67677 Loop time of 35.4069 on 1 procs for 1000 steps with 2000 atoms Performance: 2.440 ns/day, 9.835 hours/ns, 28.243 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.849 | 34.849 | 34.849 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032963 | 0.032963 | 0.032963 | 0.0 | 0.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.45208 | 0.45208 | 0.45208 | 0.0 | 1.28 Other | | 0.07294 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138761 ave 138761 max 138761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138761 Ave neighs/atom = 69.3805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.568009601208, Press = -0.520486384177113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8077.1129 -8077.1129 -8159.5097 -8159.5097 318.88383 318.88383 23379.904 23379.904 -118.67677 -118.67677 17000 -8074.479 -8074.479 -8156.6693 -8156.6693 318.08507 318.08507 23337.469 23337.469 3066.772 3066.772 Loop time of 35.3555 on 1 procs for 1000 steps with 2000 atoms Performance: 2.444 ns/day, 9.821 hours/ns, 28.284 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.679 | 34.679 | 34.679 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18332 | 0.18332 | 0.18332 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.39083 | 0.39083 | 0.39083 | 0.0 | 1.11 Other | | 0.1028 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138779 ave 138779 max 138779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138779 Ave neighs/atom = 69.3895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.552705694852, Press = -2.72900750994318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8074.479 -8074.479 -8156.6693 -8156.6693 318.08507 318.08507 23337.469 23337.469 3066.772 3066.772 18000 -8079.4675 -8079.4675 -8159.2654 -8159.2654 308.82609 308.82609 23391.016 23391.016 -1074.6636 -1074.6636 Loop time of 34.4853 on 1 procs for 1000 steps with 2000 atoms Performance: 2.505 ns/day, 9.579 hours/ns, 28.998 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.869 | 33.869 | 33.869 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24283 | 0.24283 | 0.24283 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.36045 | 0.36045 | 0.36045 | 0.0 | 1.05 Other | | 0.0128 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139024 ave 139024 max 139024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139024 Ave neighs/atom = 69.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.729039180952, Press = -14.0553897738506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8079.4675 -8079.4675 -8159.2654 -8159.2654 308.82609 308.82609 23391.016 23391.016 -1074.6636 -1074.6636 19000 -8075.7144 -8075.7144 -8157.9898 -8157.9898 318.41411 318.41411 23393.66 23393.66 -967.18169 -967.18169 Loop time of 35.081 on 1 procs for 1000 steps with 2000 atoms Performance: 2.463 ns/day, 9.745 hours/ns, 28.505 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.463 | 34.463 | 34.463 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18289 | 0.18289 | 0.18289 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.3319 | 0.3319 | 0.3319 | 0.0 | 0.95 Other | | 0.1031 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138787 ave 138787 max 138787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138787 Ave neighs/atom = 69.3935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.898162211894, Press = -2.10324853425937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8075.7144 -8075.7144 -8157.9898 -8157.9898 318.41411 318.41411 23393.66 23393.66 -967.18169 -967.18169 20000 -8080.5171 -8080.5171 -8159.5151 -8159.5151 305.7305 305.7305 23359.011 23359.011 932.10593 932.10593 Loop time of 34.651 on 1 procs for 1000 steps with 2000 atoms Performance: 2.493 ns/day, 9.625 hours/ns, 28.859 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.095 | 34.095 | 34.095 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15261 | 0.15261 | 0.15261 | 0.0 | 0.44 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.39026 | 0.39026 | 0.39026 | 0.0 | 1.13 Other | | 0.01285 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138710 ave 138710 max 138710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138710 Ave neighs/atom = 69.355 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.856046209674, Press = -2.1996271820369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8080.5171 -8080.5171 -8159.5151 -8159.5151 305.7305 305.7305 23359.011 23359.011 932.10593 932.10593 21000 -8075.8493 -8075.8493 -8155.4188 -8155.4188 307.94223 307.94223 23369.69 23369.69 940.23506 940.23506 Loop time of 35.2023 on 1 procs for 1000 steps with 2000 atoms Performance: 2.454 ns/day, 9.778 hours/ns, 28.407 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.736 | 34.736 | 34.736 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12273 | 0.12273 | 0.12273 | 0.0 | 0.35 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.3011 | 0.3011 | 0.3011 | 0.0 | 0.86 Other | | 0.04271 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138881 ave 138881 max 138881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138881 Ave neighs/atom = 69.4405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.879099086921, Press = -3.30349012551445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8075.8493 -8075.8493 -8155.4188 -8155.4188 307.94223 307.94223 23369.69 23369.69 940.23506 940.23506 22000 -8079.2153 -8079.2153 -8160.6309 -8160.6309 315.08671 315.08671 23376.704 23376.704 -372.62187 -372.62187 Loop time of 34.8356 on 1 procs for 1000 steps with 2000 atoms Performance: 2.480 ns/day, 9.677 hours/ns, 28.706 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.25 | 34.25 | 34.25 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12213 | 0.12213 | 0.12213 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3906 | 0.3906 | 0.3906 | 0.0 | 1.12 Other | | 0.07275 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139024 ave 139024 max 139024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139024 Ave neighs/atom = 69.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.861509752179, Press = -5.50198125345396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8079.2153 -8079.2153 -8160.6309 -8160.6309 315.08671 315.08671 23376.704 23376.704 -372.62187 -372.62187 23000 -8076.698 -8076.698 -8157.8308 -8157.8308 313.9923 313.9923 23395.747 23395.747 -1145.528 -1145.528 Loop time of 35.0328 on 1 procs for 1000 steps with 2000 atoms Performance: 2.466 ns/day, 9.731 hours/ns, 28.545 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.477 | 34.477 | 34.477 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1526 | 0.1526 | 0.1526 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33077 | 0.33077 | 0.33077 | 0.0 | 0.94 Other | | 0.07287 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138775 ave 138775 max 138775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138775 Ave neighs/atom = 69.3875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.874686348833, Press = -2.78693310365494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8076.698 -8076.698 -8157.8308 -8157.8308 313.9923 313.9923 23395.747 23395.747 -1145.528 -1145.528 24000 -8080.0736 -8080.0736 -8161.3922 -8161.3922 314.71127 314.71127 23352.307 23352.307 1486.2281 1486.2281 Loop time of 34.9602 on 1 procs for 1000 steps with 2000 atoms Performance: 2.471 ns/day, 9.711 hours/ns, 28.604 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.435 | 34.435 | 34.435 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1227 | 0.1227 | 0.1227 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32998 | 0.32998 | 0.32998 | 0.0 | 0.94 Other | | 0.07283 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138798 ave 138798 max 138798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138798 Ave neighs/atom = 69.399 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.782635016284, Press = -1.13783735570719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8080.0736 -8080.0736 -8161.3922 -8161.3922 314.71127 314.71127 23352.307 23352.307 1486.2281 1486.2281 25000 -8077.2189 -8077.2189 -8156.2782 -8156.2782 305.96755 305.96755 23355.759 23355.759 1233.3551 1233.3551 Loop time of 33.416 on 1 procs for 1000 steps with 2000 atoms Performance: 2.586 ns/day, 9.282 hours/ns, 29.926 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.01 | 33.01 | 33.01 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062604 | 0.062604 | 0.062604 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30064 | 0.30064 | 0.30064 | 0.0 | 0.90 Other | | 0.04269 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138800 ave 138800 max 138800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138800 Ave neighs/atom = 69.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.651800338196, Press = -5.38869435308605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8077.2189 -8077.2189 -8156.2782 -8156.2782 305.96755 305.96755 23355.759 23355.759 1233.3551 1233.3551 26000 -8079.106 -8079.106 -8159.6913 -8159.6913 311.87325 311.87325 23431.008 23431.008 -3710.0782 -3710.0782 Loop time of 32.8699 on 1 procs for 1000 steps with 2000 atoms Performance: 2.629 ns/day, 9.131 hours/ns, 30.423 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.394 | 32.394 | 32.394 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15269 | 0.15269 | 0.15269 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28083 | 0.28083 | 0.28083 | 0.0 | 0.85 Other | | 0.04253 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139168 ave 139168 max 139168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139168 Ave neighs/atom = 69.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.628544197893, Press = -4.10162464013284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8079.106 -8079.106 -8159.6913 -8159.6913 311.87325 311.87325 23431.008 23431.008 -3710.0782 -3710.0782 27000 -8075.244 -8075.244 -8157.4556 -8157.4556 318.16767 318.16767 23358.728 23358.728 1503.5879 1503.5879 Loop time of 32.5757 on 1 procs for 1000 steps with 2000 atoms Performance: 2.652 ns/day, 9.049 hours/ns, 30.698 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.059 | 32.059 | 32.059 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092377 | 0.092377 | 0.092377 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.38151 | 0.38151 | 0.38151 | 0.0 | 1.17 Other | | 0.04266 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138312 ave 138312 max 138312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138312 Ave neighs/atom = 69.156 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.611225118935, Press = -0.323045968132034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8075.244 -8075.244 -8157.4556 -8157.4556 318.16767 318.16767 23358.728 23358.728 1503.5879 1503.5879 28000 -8078.6972 -8078.6972 -8158.2122 -8158.2122 307.73123 307.73123 23376.001 23376.001 141.631 141.631 Loop time of 32.5438 on 1 procs for 1000 steps with 2000 atoms Performance: 2.655 ns/day, 9.040 hours/ns, 30.728 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.053 | 32.053 | 32.053 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13232 | 0.13232 | 0.13232 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31566 | 0.31566 | 0.31566 | 0.0 | 0.97 Other | | 0.04278 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138891 ave 138891 max 138891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138891 Ave neighs/atom = 69.4455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.626201914142, Press = -2.12728307985705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8078.6972 -8078.6972 -8158.2122 -8158.2122 307.73123 307.73123 23376.001 23376.001 141.631 141.631 29000 -8076.3517 -8076.3517 -8156.5688 -8156.5688 310.44845 310.44845 23366.29 23366.29 701.47316 701.47316 Loop time of 33.1155 on 1 procs for 1000 steps with 2000 atoms Performance: 2.609 ns/day, 9.199 hours/ns, 30.197 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.68 | 32.68 | 32.68 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11217 | 0.11217 | 0.11217 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.31082 | 0.31082 | 0.31082 | 0.0 | 0.94 Other | | 0.01253 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138817 ave 138817 max 138817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138817 Ave neighs/atom = 69.4085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.638983505186, Press = -2.06423465268101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8076.3517 -8076.3517 -8156.5688 -8156.5688 310.44845 310.44845 23366.29 23366.29 701.47316 701.47316 30000 -8083.8041 -8083.8041 -8162.5218 -8162.5218 304.64553 304.64553 23376.579 23376.579 -313.82168 -313.82168 Loop time of 32.2299 on 1 procs for 1000 steps with 2000 atoms Performance: 2.681 ns/day, 8.953 hours/ns, 31.027 timesteps/s 26.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.703 | 31.703 | 31.703 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15255 | 0.15255 | 0.15255 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34161 | 0.34161 | 0.34161 | 0.0 | 1.06 Other | | 0.03271 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138906 ave 138906 max 138906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138906 Ave neighs/atom = 69.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.606628232009, Press = -3.87475588581304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8083.8041 -8083.8041 -8162.5218 -8162.5218 304.64553 304.64553 23376.579 23376.579 -313.82168 -313.82168 31000 -8076.1162 -8076.1162 -8159.1692 -8159.1692 321.42349 321.42349 23398.579 23398.579 -1249.8133 -1249.8133 Loop time of 31.9779 on 1 procs for 1000 steps with 2000 atoms Performance: 2.702 ns/day, 8.883 hours/ns, 31.272 timesteps/s 27.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.351 | 31.351 | 31.351 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1327 | 0.1327 | 0.1327 | 0.0 | 0.41 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.48115 | 0.48115 | 0.48115 | 0.0 | 1.50 Other | | 0.01279 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138664 ave 138664 max 138664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138664 Ave neighs/atom = 69.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.546515043578, Press = -1.0052111912812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8076.1162 -8076.1162 -8159.1692 -8159.1692 321.42349 321.42349 23398.579 23398.579 -1249.8133 -1249.8133 32000 -8081.0523 -8081.0523 -8159.8159 -8159.8159 304.82316 304.82316 23342.505 23342.505 2217.7663 2217.7663 Loop time of 31.8061 on 1 procs for 1000 steps with 2000 atoms Performance: 2.716 ns/day, 8.835 hours/ns, 31.441 timesteps/s 27.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.291 | 31.291 | 31.291 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092565 | 0.092565 | 0.092565 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32981 | 0.32981 | 0.32981 | 0.0 | 1.04 Other | | 0.0929 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138686 ave 138686 max 138686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138686 Ave neighs/atom = 69.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.554869977314, Press = -1.45664340609888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8081.0523 -8081.0523 -8159.8159 -8159.8159 304.82316 304.82316 23342.505 23342.505 2217.7663 2217.7663 33000 -8078.2722 -8078.2722 -8157.6469 -8157.6469 307.18807 307.18807 23388.254 23388.254 -872.46695 -872.46695 Loop time of 30.8245 on 1 procs for 1000 steps with 2000 atoms Performance: 2.803 ns/day, 8.562 hours/ns, 32.442 timesteps/s 27.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.148 | 30.148 | 30.148 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20267 | 0.20267 | 0.20267 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.43152 | 0.43152 | 0.43152 | 0.0 | 1.40 Other | | 0.0427 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138942 ave 138942 max 138942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138942 Ave neighs/atom = 69.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.470156336283, Press = -4.81458824115291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8078.2722 -8078.2722 -8157.6469 -8157.6469 307.18807 307.18807 23388.254 23388.254 -872.46695 -872.46695 34000 -8080.281 -8080.281 -8160.0057 -8160.0057 308.54277 308.54277 23399.414 23399.414 -1854.9405 -1854.9405 Loop time of 33.2616 on 1 procs for 1000 steps with 2000 atoms Performance: 2.598 ns/day, 9.239 hours/ns, 30.065 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.768 | 32.768 | 32.768 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15223 | 0.15223 | 0.15223 | 0.0 | 0.46 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29894 | 0.29894 | 0.29894 | 0.0 | 0.90 Other | | 0.04262 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138792 ave 138792 max 138792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138792 Ave neighs/atom = 69.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.47264629899, Press = -0.306042078507036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8080.281 -8080.281 -8160.0057 -8160.0057 308.54277 308.54277 23399.414 23399.414 -1854.9405 -1854.9405 35000 -8076.3124 -8076.3124 -8159.7884 -8159.7884 323.0607 323.0607 23358.074 23358.074 1366.0929 1366.0929 Loop time of 33.5596 on 1 procs for 1000 steps with 2000 atoms Performance: 2.575 ns/day, 9.322 hours/ns, 29.798 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.084 | 33.084 | 33.084 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12263 | 0.12263 | 0.12263 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.34058 | 0.34058 | 0.34058 | 0.0 | 1.01 Other | | 0.01278 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138583 ave 138583 max 138583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138583 Ave neighs/atom = 69.2915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.403125805178, Press = -0.96779455454337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8076.3124 -8076.3124 -8159.7884 -8159.7884 323.0607 323.0607 23358.074 23358.074 1366.0929 1366.0929 36000 -8080.0443 -8080.0443 -8160.5546 -8160.5546 311.58316 311.58316 23371.395 23371.395 700.12235 700.12235 Loop time of 32.6462 on 1 procs for 1000 steps with 2000 atoms Performance: 2.647 ns/day, 9.068 hours/ns, 30.631 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.205 | 32.205 | 32.205 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12259 | 0.12259 | 0.12259 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2754 | 0.2754 | 0.2754 | 0.0 | 0.84 Other | | 0.04265 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138887 ave 138887 max 138887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138887 Ave neighs/atom = 69.4435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.42456321338, Press = -2.9453536962249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8080.0443 -8080.0443 -8160.5546 -8160.5546 311.58316 311.58316 23371.395 23371.395 700.12235 700.12235 37000 -8073.6183 -8073.6183 -8155.5537 -8155.5537 317.0986 317.0986 23386.043 23386.043 -441.06337 -441.06337 Loop time of 31.5305 on 1 procs for 1000 steps with 2000 atoms Performance: 2.740 ns/day, 8.758 hours/ns, 31.715 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.013 | 31.013 | 31.013 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11079 | 0.11079 | 0.11079 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.35345 | 0.35345 | 0.35345 | 0.0 | 1.12 Other | | 0.05283 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138716 ave 138716 max 138716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138716 Ave neighs/atom = 69.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.519469650732, Press = -2.5202402642981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8073.6183 -8073.6183 -8155.5537 -8155.5537 317.0986 317.0986 23386.043 23386.043 -441.06337 -441.06337 38000 -8079.7949 -8079.7949 -8160.2578 -8160.2578 311.40004 311.40004 23377.426 23377.426 -198.94417 -198.94417 Loop time of 32.1188 on 1 procs for 1000 steps with 2000 atoms Performance: 2.690 ns/day, 8.922 hours/ns, 31.134 timesteps/s 27.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.702 | 31.702 | 31.702 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12264 | 0.12264 | 0.12264 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28117 | 0.28117 | 0.28117 | 0.0 | 0.88 Other | | 0.01263 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139013 ave 139013 max 139013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139013 Ave neighs/atom = 69.5065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.56227058459, Press = -1.04938595379921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8079.7949 -8079.7949 -8160.2578 -8160.2578 311.40004 311.40004 23377.426 23377.426 -198.94417 -198.94417 39000 -8076.0551 -8076.0551 -8158.1682 -8158.1682 317.7865 317.7865 23334.003 23334.003 2957.561 2957.561 Loop time of 30.6231 on 1 procs for 1000 steps with 2000 atoms Performance: 2.821 ns/day, 8.506 hours/ns, 32.655 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.247 | 30.247 | 30.247 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071815 | 0.071815 | 0.071815 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29168 | 0.29168 | 0.29168 | 0.0 | 0.95 Other | | 0.01265 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138822 ave 138822 max 138822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138822 Ave neighs/atom = 69.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.570048762634, Press = -2.43143785643979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8076.0551 -8076.0551 -8158.1682 -8158.1682 317.7865 317.7865 23334.003 23334.003 2957.561 2957.561 40000 -8082.2989 -8082.2989 -8161.3576 -8161.3576 305.96539 305.96539 23397.345 23397.345 -1644.895 -1644.895 Loop time of 29.2324 on 1 procs for 1000 steps with 2000 atoms Performance: 2.956 ns/day, 8.120 hours/ns, 34.209 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.535 | 28.535 | 28.535 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18276 | 0.18276 | 0.18276 | 0.0 | 0.63 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.43206 | 0.43206 | 0.43206 | 0.0 | 1.48 Other | | 0.08294 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139157 ave 139157 max 139157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139157 Ave neighs/atom = 69.5785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.544407389942, Press = -4.51593675425128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8082.2989 -8082.2989 -8161.3576 -8161.3576 305.96539 305.96539 23397.345 23397.345 -1644.895 -1644.895 41000 -8077.7341 -8077.7341 -8158.2721 -8158.2721 311.69056 311.69056 23395.658 23395.658 -1102.8234 -1102.8234 Loop time of 28.1568 on 1 procs for 1000 steps with 2000 atoms Performance: 3.069 ns/day, 7.821 hours/ns, 35.515 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.77 | 27.77 | 27.77 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14233 | 0.14233 | 0.14233 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23108 | 0.23108 | 0.23108 | 0.0 | 0.82 Other | | 0.013 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138603 ave 138603 max 138603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138603 Ave neighs/atom = 69.3015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.511706005158, Press = -0.140515735217617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8077.7341 -8077.7341 -8158.2721 -8158.2721 311.69056 311.69056 23395.658 23395.658 -1102.8234 -1102.8234 42000 -8083.735 -8083.735 -8161.6291 -8161.6291 301.45848 301.45848 23352.101 23352.101 1300.7118 1300.7118 Loop time of 29.5432 on 1 procs for 1000 steps with 2000 atoms Performance: 2.925 ns/day, 8.206 hours/ns, 33.849 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.196 | 29.196 | 29.196 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062555 | 0.062555 | 0.062555 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21188 | 0.21188 | 0.21188 | 0.0 | 0.72 Other | | 0.07293 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138763 ave 138763 max 138763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138763 Ave neighs/atom = 69.3815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.460759085074, Press = -1.08492284851583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8083.735 -8083.735 -8161.6291 -8161.6291 301.45848 301.45848 23352.101 23352.101 1300.7118 1300.7118 43000 -8076.8113 -8076.8113 -8159.5392 -8159.5392 320.16576 320.16576 23373.805 23373.805 354.39355 354.39355 Loop time of 30.6577 on 1 procs for 1000 steps with 2000 atoms Performance: 2.818 ns/day, 8.516 hours/ns, 32.618 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.212 | 30.212 | 30.212 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12238 | 0.12238 | 0.12238 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29038 | 0.29038 | 0.29038 | 0.0 | 0.95 Other | | 0.0326 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138928 ave 138928 max 138928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138928 Ave neighs/atom = 69.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.464555556822, Press = -3.54281604737974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8076.8113 -8076.8113 -8159.5392 -8159.5392 320.16576 320.16576 23373.805 23373.805 354.39355 354.39355 44000 -8081.029 -8081.029 -8160.7069 -8160.7069 308.36163 308.36163 23390.062 23390.062 -1176.2933 -1176.2933 Loop time of 29.342 on 1 procs for 1000 steps with 2000 atoms Performance: 2.945 ns/day, 8.151 hours/ns, 34.081 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.989 | 28.989 | 28.989 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082337 | 0.082337 | 0.082337 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25729 | 0.25729 | 0.25729 | 0.0 | 0.88 Other | | 0.01292 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138746 ave 138746 max 138746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138746 Ave neighs/atom = 69.373 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.417061601612, Press = -0.675287623476869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8081.029 -8081.029 -8160.7069 -8160.7069 308.36163 308.36163 23390.062 23390.062 -1176.2933 -1176.2933 45000 -8077.2631 -8077.2631 -8158.3804 -8158.3804 313.93246 313.93246 23346.134 23346.134 2126.8654 2126.8654 Loop time of 29.2399 on 1 procs for 1000 steps with 2000 atoms Performance: 2.955 ns/day, 8.122 hours/ns, 34.200 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.757 | 28.757 | 28.757 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12075 | 0.12075 | 0.12075 | 0.0 | 0.41 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.31091 | 0.31091 | 0.31091 | 0.0 | 1.06 Other | | 0.0511 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138693 ave 138693 max 138693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138693 Ave neighs/atom = 69.3465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.406628753219, Press = -0.427916645873606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8077.2631 -8077.2631 -8158.3804 -8158.3804 313.93246 313.93246 23346.134 23346.134 2126.8654 2126.8654 46000 -8080.4289 -8080.4289 -8158.751 -8158.751 303.11461 303.11461 23366.327 23366.327 324.73834 324.73834 Loop time of 30.3425 on 1 procs for 1000 steps with 2000 atoms Performance: 2.847 ns/day, 8.428 hours/ns, 32.957 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.765 | 29.765 | 29.765 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20259 | 0.20259 | 0.20259 | 0.0 | 0.67 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36201 | 0.36201 | 0.36201 | 0.0 | 1.19 Other | | 0.01297 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139022 ave 139022 max 139022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139022 Ave neighs/atom = 69.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.408436326806, Press = -3.9125554861643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8080.4289 -8080.4289 -8158.751 -8158.751 303.11461 303.11461 23366.327 23366.327 324.73834 324.73834 47000 -8077.1908 -8077.1908 -8158.6133 -8158.6133 315.11352 315.11352 23455.528 23455.528 -5162.6261 -5162.6261 Loop time of 28.3034 on 1 procs for 1000 steps with 2000 atoms Performance: 3.053 ns/day, 7.862 hours/ns, 35.331 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.899 | 27.899 | 27.899 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12065 | 0.12065 | 0.12065 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27114 | 0.27114 | 0.27114 | 0.0 | 0.96 Other | | 0.01256 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138928 ave 138928 max 138928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138928 Ave neighs/atom = 69.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.411814524535, Press = -1.46102809805154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8077.1908 -8077.1908 -8158.6133 -8158.6133 315.11352 315.11352 23455.528 23455.528 -5162.6261 -5162.6261 48000 -8082.3447 -8082.3447 -8162.8905 -8162.8905 311.72087 311.72087 23365.07 23365.07 330.29535 330.29535 Loop time of 26.8218 on 1 procs for 1000 steps with 2000 atoms Performance: 3.221 ns/day, 7.451 hours/ns, 37.283 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.465 | 26.465 | 26.465 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093832 | 0.093832 | 0.093832 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18017 | 0.18017 | 0.18017 | 0.0 | 0.67 Other | | 0.08256 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138323 ave 138323 max 138323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138323 Ave neighs/atom = 69.1615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.380021399592, Press = -0.208933577148878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8082.3447 -8082.3447 -8162.8905 -8162.8905 311.72087 311.72087 23365.07 23365.07 330.29535 330.29535 49000 -8077.2773 -8077.2773 -8158.3776 -8158.3776 313.86632 313.86632 23350.028 23350.028 1770.3803 1770.3803 Loop time of 26.3412 on 1 procs for 1000 steps with 2000 atoms Performance: 3.280 ns/day, 7.317 hours/ns, 37.963 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.997 | 25.997 | 25.997 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10191 | 0.10191 | 0.10191 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1602 | 0.1602 | 0.1602 | 0.0 | 0.61 Other | | 0.08257 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138822 ave 138822 max 138822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138822 Ave neighs/atom = 69.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.373006408925, Press = -1.1462636299044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8077.2773 -8077.2773 -8158.3776 -8158.3776 313.86632 313.86632 23350.028 23350.028 1770.3803 1770.3803 50000 -8081.0183 -8081.0183 -8160.1462 -8160.1462 306.23293 306.23293 23394.174 23394.174 -1346.0714 -1346.0714 Loop time of 27.1258 on 1 procs for 1000 steps with 2000 atoms Performance: 3.185 ns/day, 7.535 hours/ns, 36.865 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.767 | 26.767 | 26.767 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10236 | 0.10236 | 0.10236 | 0.0 | 0.38 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.24399 | 0.24399 | 0.24399 | 0.0 | 0.90 Other | | 0.01279 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139125 ave 139125 max 139125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139125 Ave neighs/atom = 69.5625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.353472333687, Press = -2.90879224718386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8081.0183 -8081.0183 -8160.1462 -8160.1462 306.23293 306.23293 23394.174 23394.174 -1346.0714 -1346.0714 51000 -8079.746 -8079.746 -8161.3581 -8161.3581 315.84713 315.84713 23385.847 23385.847 -1279.1826 -1279.1826 Loop time of 24.8553 on 1 procs for 1000 steps with 2000 atoms Performance: 3.476 ns/day, 6.904 hours/ns, 40.233 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.379 | 24.379 | 24.379 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15249 | 0.15249 | 0.15249 | 0.0 | 0.61 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.3114 | 0.3114 | 0.3114 | 0.0 | 1.25 Other | | 0.01261 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138567 ave 138567 max 138567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138567 Ave neighs/atom = 69.2835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.392876195782, Press = -1.01177085484502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8079.746 -8079.746 -8161.3581 -8161.3581 315.84713 315.84713 23385.847 23385.847 -1279.1826 -1279.1826 52000 -8079.7315 -8079.7315 -8159.4646 -8159.4646 308.57565 308.57565 23356.059 23356.059 1020.5931 1020.5931 Loop time of 25.6508 on 1 procs for 1000 steps with 2000 atoms Performance: 3.368 ns/day, 7.125 hours/ns, 38.985 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.236 | 25.236 | 25.236 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13247 | 0.13247 | 0.13247 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24956 | 0.24956 | 0.24956 | 0.0 | 0.97 Other | | 0.03288 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138791 ave 138791 max 138791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138791 Ave neighs/atom = 69.3955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.457230128884, Press = -0.684397669047276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8079.7315 -8079.7315 -8159.4646 -8159.4646 308.57565 308.57565 23356.059 23356.059 1020.5931 1020.5931 53000 -8076.5778 -8076.5778 -8158.2925 -8158.2925 316.24441 316.24441 23371.155 23371.155 629.15105 629.15105 Loop time of 25.5007 on 1 procs for 1000 steps with 2000 atoms Performance: 3.388 ns/day, 7.084 hours/ns, 39.215 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.124 | 25.124 | 25.124 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072427 | 0.072427 | 0.072427 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23109 | 0.23109 | 0.23109 | 0.0 | 0.91 Other | | 0.07279 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139123 ave 139123 max 139123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139123 Ave neighs/atom = 69.5615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.504282169994, Press = -1.66802959574776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8076.5778 -8076.5778 -8158.2925 -8158.2925 316.24441 316.24441 23371.155 23371.155 629.15105 629.15105 54000 -8080.9052 -8080.9052 -8160.4238 -8160.4238 307.74512 307.74512 23388.652 23388.652 -1043.7835 -1043.7835 Loop time of 25.3655 on 1 procs for 1000 steps with 2000 atoms Performance: 3.406 ns/day, 7.046 hours/ns, 39.424 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.989 | 24.989 | 24.989 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15277 | 0.15277 | 0.15277 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21127 | 0.21127 | 0.21127 | 0.0 | 0.83 Other | | 0.01278 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138916 ave 138916 max 138916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138916 Ave neighs/atom = 69.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.515980994191, Press = -1.22041933277393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8080.9052 -8080.9052 -8160.4238 -8160.4238 307.74512 307.74512 23388.652 23388.652 -1043.7835 -1043.7835 55000 -8077.5449 -8077.5449 -8158.2045 -8158.2045 312.16102 312.16102 23378.63 23378.63 -205.05808 -205.05808 Loop time of 25.1993 on 1 procs for 1000 steps with 2000 atoms Performance: 3.429 ns/day, 7.000 hours/ns, 39.684 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.844 | 24.844 | 24.844 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072277 | 0.072277 | 0.072277 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23008 | 0.23008 | 0.23008 | 0.0 | 0.91 Other | | 0.05269 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138564 ave 138564 max 138564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138564 Ave neighs/atom = 69.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.502435317823, Press = 0.023885556092295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8077.5449 -8077.5449 -8158.2045 -8158.2045 312.16102 312.16102 23378.63 23378.63 -205.05808 -205.05808 56000 -8079.0325 -8079.0325 -8162.1631 -8162.1631 321.72431 321.72431 23314.47 23314.47 4177.5343 4177.5343 Loop time of 24.229 on 1 procs for 1000 steps with 2000 atoms Performance: 3.566 ns/day, 6.730 hours/ns, 41.273 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.753 | 23.753 | 23.753 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11241 | 0.11241 | 0.11241 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.3512 | 0.3512 | 0.3512 | 0.0 | 1.45 Other | | 0.01274 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138899 ave 138899 max 138899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138899 Ave neighs/atom = 69.4495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.486506268204, Press = -1.70394436902645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8079.0325 -8079.0325 -8162.1631 -8162.1631 321.72431 321.72431 23314.47 23314.47 4177.5343 4177.5343 57000 -8077.0834 -8077.0834 -8158.3827 -8158.3827 314.63666 314.63666 23399.965 23399.965 -1754.8735 -1754.8735 Loop time of 24.8898 on 1 procs for 1000 steps with 2000 atoms Performance: 3.471 ns/day, 6.914 hours/ns, 40.177 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.534 | 24.534 | 24.534 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092207 | 0.092207 | 0.092207 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23073 | 0.23073 | 0.23073 | 0.0 | 0.93 Other | | 0.03277 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139091 ave 139091 max 139091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139091 Ave neighs/atom = 69.5455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.494525232529, Press = -2.41982461756122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8077.0834 -8077.0834 -8158.3827 -8158.3827 314.63666 314.63666 23399.965 23399.965 -1754.8735 -1754.8735 58000 -8078.6838 -8078.6838 -8158.6718 -8158.6718 309.56168 309.56168 23393.236 23393.236 -1143.223 -1143.223 Loop time of 23.3374 on 1 procs for 1000 steps with 2000 atoms Performance: 3.702 ns/day, 6.483 hours/ns, 42.850 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.061 | 23.061 | 23.061 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09239 | 0.09239 | 0.09239 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1509 | 0.1509 | 0.1509 | 0.0 | 0.65 Other | | 0.0327 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138769 ave 138769 max 138769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138769 Ave neighs/atom = 69.3845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.565876220421, Press = -0.114444045508093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8078.6838 -8078.6838 -8158.6718 -8158.6718 309.56168 309.56168 23393.236 23393.236 -1143.223 -1143.223 59000 -8079.9903 -8079.9903 -8160.8461 -8160.8461 312.91997 312.91997 23361.971 23361.971 883.33601 883.33601 Loop time of 23.6266 on 1 procs for 1000 steps with 2000 atoms Performance: 3.657 ns/day, 6.563 hours/ns, 42.325 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.362 | 23.362 | 23.362 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051783 | 0.051783 | 0.051783 | 0.0 | 0.22 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.1803 | 0.1803 | 0.1803 | 0.0 | 0.76 Other | | 0.03252 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138766 ave 138766 max 138766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138766 Ave neighs/atom = 69.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.567962075693, Press = -0.883082590541321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8079.9903 -8079.9903 -8160.8461 -8160.8461 312.91997 312.91997 23361.971 23361.971 883.33601 883.33601 60000 -8080.162 -8080.162 -8161.854 -8161.854 316.15639 316.15639 23380.037 23380.037 -587.37626 -587.37626 Loop time of 23.9849 on 1 procs for 1000 steps with 2000 atoms Performance: 3.602 ns/day, 6.662 hours/ns, 41.693 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.534 | 23.534 | 23.534 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15373 | 0.15373 | 0.15373 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28459 | 0.28459 | 0.28459 | 0.0 | 1.19 Other | | 0.01262 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138930 ave 138930 max 138930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138930 Ave neighs/atom = 69.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.579259003513, Press = -2.24077300542388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8080.162 -8080.162 -8161.854 -8161.854 316.15639 316.15639 23380.037 23380.037 -587.37626 -587.37626 61000 -8078.4757 -8078.4757 -8160.9748 -8160.9748 319.28023 319.28023 23448.956 23448.956 -5156.2413 -5156.2413 Loop time of 23.7101 on 1 procs for 1000 steps with 2000 atoms Performance: 3.644 ns/day, 6.586 hours/ns, 42.176 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.344 | 23.344 | 23.344 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082242 | 0.082242 | 0.082242 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27127 | 0.27127 | 0.27127 | 0.0 | 1.14 Other | | 0.01257 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138655 ave 138655 max 138655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138655 Ave neighs/atom = 69.3275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.52773753262, Press = 0.163032511432263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8078.4757 -8078.4757 -8160.9748 -8160.9748 319.28023 319.28023 23448.956 23448.956 -5156.2413 -5156.2413 62000 -8077.1948 -8077.1948 -8158.5037 -8158.5037 314.6741 314.6741 23344.725 23344.725 2364.9154 2364.9154 Loop time of 23.4223 on 1 procs for 1000 steps with 2000 atoms Performance: 3.689 ns/day, 6.506 hours/ns, 42.694 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.074 | 23.074 | 23.074 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071828 | 0.071828 | 0.071828 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26387 | 0.26387 | 0.26387 | 0.0 | 1.13 Other | | 0.01268 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138349 ave 138349 max 138349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138349 Ave neighs/atom = 69.1745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.556696767444, Press = 0.0195096801044086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8077.1948 -8077.1948 -8158.5037 -8158.5037 314.6741 314.6741 23344.725 23344.725 2364.9154 2364.9154 63000 -8075.0594 -8075.0594 -8159.0086 -8159.0086 324.89195 324.89195 23364 23364 1031.941 1031.941 Loop time of 22.9116 on 1 procs for 1000 steps with 2000 atoms Performance: 3.771 ns/day, 6.364 hours/ns, 43.646 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.373 | 22.373 | 22.373 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17335 | 0.17335 | 0.17335 | 0.0 | 0.76 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.33227 | 0.33227 | 0.33227 | 0.0 | 1.45 Other | | 0.03289 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139166 ave 139166 max 139166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139166 Ave neighs/atom = 69.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.550281659487, Press = -1.82640603182773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8075.0594 -8075.0594 -8159.0086 -8159.0086 324.89195 324.89195 23364 23364 1031.941 1031.941 64000 -8079.3734 -8079.3734 -8158.5386 -8158.5386 306.37754 306.37754 23404.156 23404.156 -1835.6811 -1835.6811 Loop time of 21.1735 on 1 procs for 1000 steps with 2000 atoms Performance: 4.081 ns/day, 5.882 hours/ns, 47.229 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.811 | 20.811 | 20.811 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10923 | 0.10923 | 0.10923 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2009 | 0.2009 | 0.2009 | 0.0 | 0.95 Other | | 0.0527 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138792 ave 138792 max 138792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138792 Ave neighs/atom = 69.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.576208430125, Press = -1.09589625094037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8079.3734 -8079.3734 -8158.5386 -8158.5386 306.37754 306.37754 23404.156 23404.156 -1835.6811 -1835.6811 65000 -8076.5198 -8076.5198 -8158.3978 -8158.3978 316.87654 316.87654 23368.581 23368.581 661.44449 661.44449 Loop time of 22.9381 on 1 procs for 1000 steps with 2000 atoms Performance: 3.767 ns/day, 6.372 hours/ns, 43.596 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.522 | 22.522 | 22.522 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03198 | 0.03198 | 0.03198 | 0.0 | 0.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.37184 | 0.37184 | 0.37184 | 0.0 | 1.62 Other | | 0.01271 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138749 ave 138749 max 138749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138749 Ave neighs/atom = 69.3745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.587729163427, Press = 0.145186827550724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8076.5198 -8076.5198 -8158.3978 -8158.3978 316.87654 316.87654 23368.581 23368.581 661.44449 661.44449 66000 -8079.0036 -8079.0036 -8159.8793 -8159.8793 312.99738 312.99738 23343.181 23343.181 2259.946 2259.946 Loop time of 22.9253 on 1 procs for 1000 steps with 2000 atoms Performance: 3.769 ns/day, 6.368 hours/ns, 43.620 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.609 | 22.609 | 22.609 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072086 | 0.072086 | 0.072086 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23151 | 0.23151 | 0.23151 | 0.0 | 1.01 Other | | 0.01269 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138918 ave 138918 max 138918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138918 Ave neighs/atom = 69.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.630404436989, Press = -2.15917339099098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8079.0036 -8079.0036 -8159.8793 -8159.8793 312.99738 312.99738 23343.181 23343.181 2259.946 2259.946 67000 -8074.1636 -8074.1636 -8156.7594 -8156.7594 319.65428 319.65428 23445.813 23445.813 -4178.4831 -4178.4831 Loop time of 21.9529 on 1 procs for 1000 steps with 2000 atoms Performance: 3.936 ns/day, 6.098 hours/ns, 45.552 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.538 | 21.538 | 21.538 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15194 | 0.15194 | 0.15194 | 0.0 | 0.69 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21078 | 0.21078 | 0.21078 | 0.0 | 0.96 Other | | 0.05254 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138962 ave 138962 max 138962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138962 Ave neighs/atom = 69.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.668643779569, Press = -1.48579114672695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8074.1636 -8074.1636 -8156.7594 -8156.7594 319.65428 319.65428 23445.813 23445.813 -4178.4831 -4178.4831 68000 -8077.9184 -8077.9184 -8159.1553 -8159.1553 314.39522 314.39522 23369.011 23369.011 324.10677 324.10677 Loop time of 21.9149 on 1 procs for 1000 steps with 2000 atoms Performance: 3.943 ns/day, 6.087 hours/ns, 45.631 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.6 | 21.6 | 21.6 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11205 | 0.11205 | 0.11205 | 0.0 | 0.51 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.15 | 0.15 | 0.15 | 0.0 | 0.68 Other | | 0.05264 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138451 ave 138451 max 138451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138451 Ave neighs/atom = 69.2255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.67925022069, Press = 0.117670711956255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8077.9184 -8077.9184 -8159.1553 -8159.1553 314.39522 314.39522 23369.011 23369.011 324.10677 324.10677 69000 -8075.9598 -8075.9598 -8157.4613 -8157.4613 315.41957 315.41957 23363.28 23363.28 1163.1991 1163.1991 Loop time of 22.1007 on 1 procs for 1000 steps with 2000 atoms Performance: 3.909 ns/day, 6.139 hours/ns, 45.248 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.75 | 21.75 | 21.75 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11197 | 0.11197 | 0.11197 | 0.0 | 0.51 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22657 | 0.22657 | 0.22657 | 0.0 | 1.03 Other | | 0.01249 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138928 ave 138928 max 138928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138928 Ave neighs/atom = 69.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.646442711073, Press = -1.11852315043671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8075.9598 -8075.9598 -8157.4613 -8157.4613 315.41957 315.41957 23363.28 23363.28 1163.1991 1163.1991 70000 -8078.3487 -8078.3487 -8160.963 -8160.963 319.72592 319.72592 23394.288 23394.288 -1332.3964 -1332.3964 Loop time of 22.1888 on 1 procs for 1000 steps with 2000 atoms Performance: 3.894 ns/day, 6.164 hours/ns, 45.068 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.715 | 21.715 | 21.715 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092152 | 0.092152 | 0.092152 | 0.0 | 0.42 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.34836 | 0.34836 | 0.34836 | 0.0 | 1.57 Other | | 0.03276 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139013 ave 139013 max 139013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139013 Ave neighs/atom = 69.5065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.645534290678, Press = -0.923955347683677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8078.3487 -8078.3487 -8160.963 -8160.963 319.72592 319.72592 23394.288 23394.288 -1332.3964 -1332.3964 71000 -8078.2995 -8078.2995 -8158.1524 -8158.1524 309.03923 309.03923 23387.159 23387.159 -419.98125 -419.98125 Loop time of 21.4361 on 1 procs for 1000 steps with 2000 atoms Performance: 4.031 ns/day, 5.954 hours/ns, 46.650 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.2 | 21.2 | 21.2 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051914 | 0.051914 | 0.051914 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11131 | 0.11131 | 0.11131 | 0.0 | 0.52 Other | | 0.07264 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138622 ave 138622 max 138622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138622 Ave neighs/atom = 69.311 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.676179190936, Press = -0.718441376625122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8078.2995 -8078.2995 -8158.1524 -8158.1524 309.03923 309.03923 23387.159 23387.159 -419.98125 -419.98125 72000 -8078.0629 -8078.0629 -8158.985 -8158.985 313.17686 313.17686 23372.885 23372.885 331.50058 331.50058 Loop time of 21.8119 on 1 procs for 1000 steps with 2000 atoms Performance: 3.961 ns/day, 6.059 hours/ns, 45.846 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.516 | 21.516 | 21.516 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11222 | 0.11222 | 0.11222 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17074 | 0.17074 | 0.17074 | 0.0 | 0.78 Other | | 0.01261 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138872 ave 138872 max 138872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138872 Ave neighs/atom = 69.436 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.68582300336, Press = -1.00883388056275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8078.0629 -8078.0629 -8158.985 -8158.985 313.17686 313.17686 23372.885 23372.885 331.50058 331.50058 73000 -8082.3772 -8082.3772 -8161.9443 -8161.9443 307.93299 307.93299 23381.982 23381.982 -527.74093 -527.74093 Loop time of 21.3309 on 1 procs for 1000 steps with 2000 atoms Performance: 4.050 ns/day, 5.925 hours/ns, 46.880 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.994 | 20.994 | 20.994 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072103 | 0.072103 | 0.072103 | 0.0 | 0.34 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23198 | 0.23198 | 0.23198 | 0.0 | 1.09 Other | | 0.03276 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138794 ave 138794 max 138794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138794 Ave neighs/atom = 69.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.648577713159, Press = -0.986620167921356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8082.3772 -8082.3772 -8161.9443 -8161.9443 307.93299 307.93299 23381.982 23381.982 -527.74093 -527.74093 74000 -8076.1454 -8076.1454 -8157.334 -8157.334 314.20812 314.20812 23387.835 23387.835 -721.28668 -721.28668 Loop time of 21.3886 on 1 procs for 1000 steps with 2000 atoms Performance: 4.040 ns/day, 5.941 hours/ns, 46.754 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.991 | 20.991 | 20.991 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094835 | 0.094835 | 0.094835 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24984 | 0.24984 | 0.24984 | 0.0 | 1.17 Other | | 0.05248 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138725 ave 138725 max 138725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138725 Ave neighs/atom = 69.3625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.647089061227, Press = -0.312599228288971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8076.1454 -8076.1454 -8157.334 -8157.334 314.20812 314.20812 23387.835 23387.835 -721.28668 -721.28668 75000 -8080.6186 -8080.6186 -8160.0087 -8160.0087 307.24775 307.24775 23343.44 23343.44 2182.7371 2182.7371 Loop time of 20.6794 on 1 procs for 1000 steps with 2000 atoms Performance: 4.178 ns/day, 5.744 hours/ns, 48.357 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.33 | 20.33 | 20.33 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084281 | 0.084281 | 0.084281 | 0.0 | 0.41 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25283 | 0.25283 | 0.25283 | 0.0 | 1.22 Other | | 0.0127 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138791 ave 138791 max 138791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138791 Ave neighs/atom = 69.3955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.661774073442, Press = -0.0666657226196795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8080.6186 -8080.6186 -8160.0087 -8160.0087 307.24775 307.24775 23343.44 23343.44 2182.7371 2182.7371 76000 -8079.0407 -8079.0407 -8158.8571 -8158.8571 308.89785 308.89785 23366.317 23366.317 580.68808 580.68808 Loop time of 21.6333 on 1 procs for 1000 steps with 2000 atoms Performance: 3.994 ns/day, 6.009 hours/ns, 46.225 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.237 | 21.237 | 21.237 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092167 | 0.092167 | 0.092167 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27108 | 0.27108 | 0.27108 | 0.0 | 1.25 Other | | 0.03262 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138951 ave 138951 max 138951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138951 Ave neighs/atom = 69.4755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.670153577322, Press = -1.92719281645999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8079.0407 -8079.0407 -8158.8571 -8158.8571 308.89785 308.89785 23366.317 23366.317 580.68808 580.68808 77000 -8077.4235 -8077.4235 -8159.6446 -8159.6446 318.2043 318.2043 23418.474 23418.474 -2655.6351 -2655.6351 Loop time of 21.3608 on 1 procs for 1000 steps with 2000 atoms Performance: 4.045 ns/day, 5.934 hours/ns, 46.815 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.064 | 21.064 | 21.064 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093827 | 0.093827 | 0.093827 | 0.0 | 0.44 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19017 | 0.19017 | 0.19017 | 0.0 | 0.89 Other | | 0.01254 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138922 ave 138922 max 138922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138922 Ave neighs/atom = 69.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.660280608792, Press = -0.919441948040045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8077.4235 -8077.4235 -8159.6446 -8159.6446 318.2043 318.2043 23418.474 23418.474 -2655.6351 -2655.6351 78000 -8079.8742 -8079.8742 -8161.6173 -8161.6173 316.35432 316.35432 23370.196 23370.196 332.46386 332.46386 Loop time of 20.5691 on 1 procs for 1000 steps with 2000 atoms Performance: 4.200 ns/day, 5.714 hours/ns, 48.617 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.341 | 20.341 | 20.341 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05062 | 0.05062 | 0.05062 | 0.0 | 0.25 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14442 | 0.14442 | 0.14442 | 0.0 | 0.70 Other | | 0.03257 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138529 ave 138529 max 138529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138529 Ave neighs/atom = 69.2645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.658760429216, Press = -0.384526798751023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8079.8742 -8079.8742 -8161.6173 -8161.6173 316.35432 316.35432 23370.196 23370.196 332.46386 332.46386 79000 -8077.9481 -8077.9481 -8159.3262 -8159.3262 314.94168 314.94168 23364.104 23364.104 948.88 948.88 Loop time of 21.1052 on 1 procs for 1000 steps with 2000 atoms Performance: 4.094 ns/day, 5.863 hours/ns, 47.382 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.827 | 20.827 | 20.827 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033757 | 0.033757 | 0.033757 | 0.0 | 0.16 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.19156 | 0.19156 | 0.19156 | 0.0 | 0.91 Other | | 0.0526 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138803 ave 138803 max 138803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138803 Ave neighs/atom = 69.4015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.658130100966, Press = -0.61293714433604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8077.9481 -8077.9481 -8159.3262 -8159.3262 314.94168 314.94168 23364.104 23364.104 948.88 948.88 80000 -8079.4196 -8079.4196 -8160.3224 -8160.3224 313.10223 313.10223 23386.995 23386.995 -628.52139 -628.52139 Loop time of 21.5081 on 1 procs for 1000 steps with 2000 atoms Performance: 4.017 ns/day, 5.974 hours/ns, 46.494 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.272 | 21.272 | 21.272 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052027 | 0.052027 | 0.052027 | 0.0 | 0.24 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17147 | 0.17147 | 0.17147 | 0.0 | 0.80 Other | | 0.01262 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138894 ave 138894 max 138894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138894 Ave neighs/atom = 69.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.628621071683, Press = -0.878740224433283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8079.4196 -8079.4196 -8160.3224 -8160.3224 313.10223 313.10223 23386.995 23386.995 -628.52139 -628.52139 81000 -8079.9165 -8079.9165 -8160.1462 -8160.1462 310.49692 310.49692 23385.02 23385.02 -872.20217 -872.20217 Loop time of 20.8536 on 1 procs for 1000 steps with 2000 atoms Performance: 4.143 ns/day, 5.793 hours/ns, 47.953 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.518 | 20.518 | 20.518 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064933 | 0.064933 | 0.064933 | 0.0 | 0.31 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.23795 | 0.23795 | 0.23795 | 0.0 | 1.14 Other | | 0.03246 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138683 ave 138683 max 138683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138683 Ave neighs/atom = 69.3415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.638767870563, Press = 0.00937831262057964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8079.9165 -8079.9165 -8160.1462 -8160.1462 310.49692 310.49692 23385.02 23385.02 -872.20217 -872.20217 82000 -8074.6783 -8074.6783 -8157.3317 -8157.3317 319.877 319.877 23329.273 23329.273 3458.8202 3458.8202 Loop time of 21.2282 on 1 procs for 1000 steps with 2000 atoms Performance: 4.070 ns/day, 5.897 hours/ns, 47.107 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.972 | 20.972 | 20.972 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031846 | 0.031846 | 0.031846 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17164 | 0.17164 | 0.17164 | 0.0 | 0.81 Other | | 0.05271 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138732 ave 138732 max 138732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138732 Ave neighs/atom = 69.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.673048443959, Press = -0.867864213255052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8074.6783 -8074.6783 -8157.3317 -8157.3317 319.877 319.877 23329.273 23329.273 3458.8202 3458.8202 83000 -8078.7448 -8078.7448 -8158.8159 -8158.8159 309.88327 309.88327 23402.801 23402.801 -1980.8728 -1980.8728 Loop time of 20.7402 on 1 procs for 1000 steps with 2000 atoms Performance: 4.166 ns/day, 5.761 hours/ns, 48.215 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.445 | 20.445 | 20.445 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032079 | 0.032079 | 0.032079 | 0.0 | 0.15 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25089 | 0.25089 | 0.25089 | 0.0 | 1.21 Other | | 0.01255 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139048 ave 139048 max 139048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139048 Ave neighs/atom = 69.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.714025473284, Press = -1.82452137813963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8078.7448 -8078.7448 -8158.8159 -8158.8159 309.88327 309.88327 23402.801 23402.801 -1980.8728 -1980.8728 84000 -8074.6472 -8074.6472 -8156.6227 -8156.6227 317.25346 317.25346 23409.812 23409.812 -1771.6539 -1771.6539 Loop time of 21.6338 on 1 procs for 1000 steps with 2000 atoms Performance: 3.994 ns/day, 6.009 hours/ns, 46.224 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.304 | 21.304 | 21.304 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085286 | 0.085286 | 0.085286 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21143 | 0.21143 | 0.21143 | 0.0 | 0.98 Other | | 0.03279 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138608 ave 138608 max 138608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138608 Ave neighs/atom = 69.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.733094343457, Press = -0.0731520186180276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8074.6472 -8074.6472 -8156.6227 -8156.6227 317.25346 317.25346 23409.812 23409.812 -1771.6539 -1771.6539 85000 -8077.8329 -8077.8329 -8159.7814 -8159.7814 317.14906 317.14906 23365.154 23365.154 648.25043 648.25043 Loop time of 21.4308 on 1 procs for 1000 steps with 2000 atoms Performance: 4.032 ns/day, 5.953 hours/ns, 46.662 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.093 | 21.093 | 21.093 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13228 | 0.13228 | 0.13228 | 0.0 | 0.62 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17081 | 0.17081 | 0.17081 | 0.0 | 0.80 Other | | 0.0351 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138660 ave 138660 max 138660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138660 Ave neighs/atom = 69.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.72203062522, Press = -0.23391863775721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8077.8329 -8077.8329 -8159.7814 -8159.7814 317.14906 317.14906 23365.154 23365.154 648.25043 648.25043 86000 -8077.4526 -8077.4526 -8158.6889 -8158.6889 314.39275 314.39275 23383.404 23383.404 -272.07934 -272.07934 Loop time of 20.7467 on 1 procs for 1000 steps with 2000 atoms Performance: 4.165 ns/day, 5.763 hours/ns, 48.200 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.447 | 20.447 | 20.447 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031681 | 0.031681 | 0.031681 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25518 | 0.25518 | 0.25518 | 0.0 | 1.23 Other | | 0.01249 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138843 ave 138843 max 138843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138843 Ave neighs/atom = 69.4215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.702170183675, Press = -1.11228531106926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8077.4526 -8077.4526 -8158.6889 -8158.6889 314.39275 314.39275 23383.404 23383.404 -272.07934 -272.07934 87000 -8078.4134 -8078.4134 -8161.1918 -8161.1918 320.36087 320.36087 23413.192 23413.192 -2863.9417 -2863.9417 Loop time of 21.6202 on 1 procs for 1000 steps with 2000 atoms Performance: 3.996 ns/day, 6.006 hours/ns, 46.253 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.194 | 21.194 | 21.194 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11208 | 0.11208 | 0.11208 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2814 | 0.2814 | 0.2814 | 0.0 | 1.30 Other | | 0.03285 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138823 ave 138823 max 138823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138823 Ave neighs/atom = 69.4115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.686180144444, Press = -0.0420513478326377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8078.4134 -8078.4134 -8161.1918 -8161.1918 320.36087 320.36087 23413.192 23413.192 -2863.9417 -2863.9417 88000 -8077.8926 -8077.8926 -8159.4741 -8159.4741 315.72872 315.72872 23337 23337 2631.4556 2631.4556 Loop time of 21.5627 on 1 procs for 1000 steps with 2000 atoms Performance: 4.007 ns/day, 5.990 hours/ns, 46.376 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.348 | 21.348 | 21.348 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071916 | 0.071916 | 0.071916 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11032 | 0.11032 | 0.11032 | 0.0 | 0.51 Other | | 0.03258 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138468 ave 138468 max 138468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138468 Ave neighs/atom = 69.234 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.694578213319, Press = 0.141686267328816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8077.8926 -8077.8926 -8159.4741 -8159.4741 315.72872 315.72872 23337 23337 2631.4556 2631.4556 89000 -8080.9133 -8080.9133 -8161.4221 -8161.4221 311.57729 311.57729 23354.414 23354.414 1119.6141 1119.6141 Loop time of 21.6144 on 1 procs for 1000 steps with 2000 atoms Performance: 3.997 ns/day, 6.004 hours/ns, 46.265 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.218 | 21.218 | 21.218 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072099 | 0.072099 | 0.072099 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31127 | 0.31127 | 0.31127 | 0.0 | 1.44 Other | | 0.01257 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139121 ave 139121 max 139121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139121 Ave neighs/atom = 69.5605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.673665378764, Press = -1.17154091959835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8080.9133 -8080.9133 -8161.4221 -8161.4221 311.57729 311.57729 23354.414 23354.414 1119.6141 1119.6141 90000 -8079.6238 -8079.6238 -8162.0856 -8162.0856 319.13561 319.13561 23405.592 23405.592 -1908.6005 -1908.6005 Loop time of 20.9754 on 1 procs for 1000 steps with 2000 atoms Performance: 4.119 ns/day, 5.827 hours/ns, 47.675 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.54 | 20.54 | 20.54 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13219 | 0.13219 | 0.13219 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27059 | 0.27059 | 0.27059 | 0.0 | 1.29 Other | | 0.03274 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138880 ave 138880 max 138880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138880 Ave neighs/atom = 69.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.693754531681, Press = -0.683259890918251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8079.6238 -8079.6238 -8162.0856 -8162.0856 319.13561 319.13561 23405.592 23405.592 -1908.6005 -1908.6005 91000 -8074.1235 -8074.1235 -8156.1262 -8156.1262 317.35884 317.35884 23373.039 23373.039 740.97275 740.97275 Loop time of 20.6392 on 1 procs for 1000 steps with 2000 atoms Performance: 4.186 ns/day, 5.733 hours/ns, 48.452 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.183 | 20.183 | 20.183 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17217 | 0.17217 | 0.17217 | 0.0 | 0.83 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23159 | 0.23159 | 0.23159 | 0.0 | 1.12 Other | | 0.05259 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138629 ave 138629 max 138629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138629 Ave neighs/atom = 69.3145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.719126695456, Press = -0.212537003312813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8074.1235 -8074.1235 -8156.1262 -8156.1262 317.35884 317.35884 23373.039 23373.039 740.97275 740.97275 92000 -8078.865 -8078.865 -8158.7858 -8158.7858 309.30163 309.30163 23366.072 23366.072 689.05488 689.05488 Loop time of 19.5428 on 1 procs for 1000 steps with 2000 atoms Performance: 4.421 ns/day, 5.429 hours/ns, 51.170 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.162 | 19.162 | 19.162 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071882 | 0.071882 | 0.071882 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26099 | 0.26099 | 0.26099 | 0.0 | 1.34 Other | | 0.04804 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139012 ave 139012 max 139012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139012 Ave neighs/atom = 69.506 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.753232720561, Press = -0.973947483364837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8078.865 -8078.865 -8158.7858 -8158.7858 309.30163 309.30163 23366.072 23366.072 689.05488 689.05488 93000 -8075.6107 -8075.6107 -8158.3549 -8158.3549 320.22897 320.22897 23393.191 23393.191 -797.07286 -797.07286 Loop time of 19.5288 on 1 procs for 1000 steps with 2000 atoms Performance: 4.424 ns/day, 5.425 hours/ns, 51.207 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.221 | 19.221 | 19.221 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071668 | 0.071668 | 0.071668 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20294 | 0.20294 | 0.20294 | 0.0 | 1.04 Other | | 0.03273 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138827 ave 138827 max 138827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138827 Ave neighs/atom = 69.4135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.77048224937, Press = -0.592536031447768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8075.6107 -8075.6107 -8158.3549 -8158.3549 320.22897 320.22897 23393.191 23393.191 -797.07286 -797.07286 94000 -8077.6585 -8077.6585 -8157.7534 -8157.7534 309.97565 309.97565 23364.922 23364.922 963.50653 963.50653 Loop time of 19.0174 on 1 procs for 1000 steps with 2000 atoms Performance: 4.543 ns/day, 5.283 hours/ns, 52.583 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.821 | 18.821 | 18.821 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071606 | 0.071606 | 0.071606 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11227 | 0.11227 | 0.11227 | 0.0 | 0.59 Other | | 0.01271 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138723 ave 138723 max 138723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138723 Ave neighs/atom = 69.3615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.75579364082, Press = -1.00588934390908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8077.6585 -8077.6585 -8157.7534 -8157.7534 309.97565 309.97565 23364.922 23364.922 963.50653 963.50653 95000 -8082.8216 -8082.8216 -8160.9937 -8160.9937 302.53399 302.53399 23407.816 23407.816 -2059.7925 -2059.7925 Loop time of 19.1091 on 1 procs for 1000 steps with 2000 atoms Performance: 4.521 ns/day, 5.308 hours/ns, 52.331 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.835 | 18.835 | 18.835 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051435 | 0.051435 | 0.051435 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17003 | 0.17003 | 0.17003 | 0.0 | 0.89 Other | | 0.05262 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138837 ave 138837 max 138837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138837 Ave neighs/atom = 69.4185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.738502265116, Press = -1.64168803367965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8082.8216 -8082.8216 -8160.9937 -8160.9937 302.53399 302.53399 23407.816 23407.816 -2059.7925 -2059.7925 96000 -8078.152 -8078.152 -8159.6799 -8159.6799 315.52131 315.52131 23405.202 23405.202 -1952.9773 -1952.9773 Loop time of 18.2191 on 1 procs for 1000 steps with 2000 atoms Performance: 4.742 ns/day, 5.061 hours/ns, 54.888 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.948 | 17.948 | 17.948 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10625 | 0.10625 | 0.10625 | 0.0 | 0.58 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13186 | 0.13186 | 0.13186 | 0.0 | 0.72 Other | | 0.03262 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138486 ave 138486 max 138486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138486 Ave neighs/atom = 69.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.740202328828, Press = 0.0685590623926874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8078.152 -8078.152 -8159.6799 -8159.6799 315.52131 315.52131 23405.202 23405.202 -1952.9773 -1952.9773 97000 -8076.3218 -8076.3218 -8159.2175 -8159.2175 320.81496 320.81496 23333.056 23333.056 2725.7498 2725.7498 Loop time of 18.4772 on 1 procs for 1000 steps with 2000 atoms Performance: 4.676 ns/day, 5.133 hours/ns, 54.121 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.162 | 18.162 | 18.162 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072241 | 0.072241 | 0.072241 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15069 | 0.15069 | 0.15069 | 0.0 | 0.82 Other | | 0.09269 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138681 ave 138681 max 138681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138681 Ave neighs/atom = 69.3405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.754160205833, Press = -0.544213450830895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8076.3218 -8076.3218 -8159.2175 -8159.2175 320.81496 320.81496 23333.056 23333.056 2725.7498 2725.7498 98000 -8079.816 -8079.816 -8159.5246 -8159.5246 308.48047 308.48047 23383.182 23383.182 -581.50103 -581.50103 Loop time of 18.0267 on 1 procs for 1000 steps with 2000 atoms Performance: 4.793 ns/day, 5.007 hours/ns, 55.473 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.774 | 17.774 | 17.774 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069192 | 0.069192 | 0.069192 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17142 | 0.17142 | 0.17142 | 0.0 | 0.95 Other | | 0.01251 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139047 ave 139047 max 139047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139047 Ave neighs/atom = 69.5235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.783983919892, Press = -1.15633353322839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8079.816 -8079.816 -8159.5246 -8159.5246 308.48047 308.48047 23383.182 23383.182 -581.50103 -581.50103 99000 -8077.229 -8077.229 -8158.284 -8158.284 313.69131 313.69131 23394.122 23394.122 -1267.0461 -1267.0461 Loop time of 19.1202 on 1 procs for 1000 steps with 2000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.301 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.871 | 18.871 | 18.871 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11149 | 0.11149 | 0.11149 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1249 | 0.1249 | 0.1249 | 0.0 | 0.65 Other | | 0.01239 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138781 ave 138781 max 138781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138781 Ave neighs/atom = 69.3905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.781245378273, Press = -0.413476871139766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8077.229 -8077.229 -8158.284 -8158.284 313.69131 313.69131 23394.122 23394.122 -1267.0461 -1267.0461 100000 -8081.2078 -8081.2078 -8159.004 -8159.004 301.07921 301.07921 23366.929 23366.929 619.1402 619.1402 Loop time of 19.0272 on 1 procs for 1000 steps with 2000 atoms Performance: 4.541 ns/day, 5.285 hours/ns, 52.556 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.748 | 18.748 | 18.748 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052364 | 0.052364 | 0.052364 | 0.0 | 0.28 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.19397 | 0.19397 | 0.19397 | 0.0 | 1.02 Other | | 0.03258 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138806 ave 138806 max 138806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138806 Ave neighs/atom = 69.403 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.764118831675, Press = -0.480496064785622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8081.2078 -8081.2078 -8159.004 -8159.004 301.07921 301.07921 23366.929 23366.929 619.1402 619.1402 101000 -8078.2598 -8078.2598 -8157.5743 -8157.5743 306.95539 306.95539 23378.864 23378.864 -363.45866 -363.45866 Loop time of 19.0933 on 1 procs for 1000 steps with 2000 atoms Performance: 4.525 ns/day, 5.304 hours/ns, 52.374 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.818 | 18.818 | 18.818 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05145 | 0.05145 | 0.05145 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19161 | 0.19161 | 0.19161 | 0.0 | 1.00 Other | | 0.03267 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138843 ave 138843 max 138843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138843 Ave neighs/atom = 69.4215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.746350916594, Press = -0.95051951911923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8078.2598 -8078.2598 -8157.5743 -8157.5743 306.95539 306.95539 23378.864 23378.864 -363.45866 -363.45866 102000 -8079.9584 -8079.9584 -8160.7744 -8160.7744 312.76601 312.76601 23418.768 23418.768 -2954.3653 -2954.3653 Loop time of 18.1294 on 1 procs for 1000 steps with 2000 atoms Performance: 4.766 ns/day, 5.036 hours/ns, 55.159 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.904 | 17.904 | 17.904 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051562 | 0.051562 | 0.051562 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16085 | 0.16085 | 0.16085 | 0.0 | 0.89 Other | | 0.0125 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138868 ave 138868 max 138868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138868 Ave neighs/atom = 69.434 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.745137964779, Press = -0.300947915244263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8079.9584 -8079.9584 -8160.7744 -8160.7744 312.76601 312.76601 23418.768 23418.768 -2954.3653 -2954.3653 103000 -8080.9565 -8080.9565 -8159.8264 -8159.8264 305.23443 305.23443 23337.131 23337.131 2647.1075 2647.1075 Loop time of 18.1232 on 1 procs for 1000 steps with 2000 atoms Performance: 4.767 ns/day, 5.034 hours/ns, 55.178 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.888 | 17.888 | 17.888 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051753 | 0.051753 | 0.051753 | 0.0 | 0.29 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15067 | 0.15067 | 0.15067 | 0.0 | 0.83 Other | | 0.03261 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138561 ave 138561 max 138561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138561 Ave neighs/atom = 69.2805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.745842706846, Press = 0.068485301725287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8080.9565 -8080.9565 -8159.8264 -8159.8264 305.23443 305.23443 23337.131 23337.131 2647.1075 2647.1075 104000 -8076.5339 -8076.5339 -8156.5605 -8156.5605 309.71109 309.71109 23379.559 23379.559 -28.186887 -28.186887 Loop time of 17.7509 on 1 procs for 1000 steps with 2000 atoms Performance: 4.867 ns/day, 4.931 hours/ns, 56.335 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.475 | 17.475 | 17.475 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051792 | 0.051792 | 0.051792 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21161 | 0.21161 | 0.21161 | 0.0 | 1.19 Other | | 0.01245 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139040 ave 139040 max 139040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139040 Ave neighs/atom = 69.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.728008540034, Press = -1.13166565713936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8076.5339 -8076.5339 -8156.5605 -8156.5605 309.71109 309.71109 23379.559 23379.559 -28.186887 -28.186887 105000 -8080.48 -8080.48 -8160.0904 -8160.0904 308.10054 308.10054 23390.353 23390.353 -918.80667 -918.80667 Loop time of 17.0592 on 1 procs for 1000 steps with 2000 atoms Performance: 5.065 ns/day, 4.739 hours/ns, 58.619 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.802 | 16.802 | 16.802 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091512 | 0.091512 | 0.091512 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15288 | 0.15288 | 0.15288 | 0.0 | 0.90 Other | | 0.01253 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138971 ave 138971 max 138971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138971 Ave neighs/atom = 69.4855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.71986938531, Press = -0.505060023485784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8080.48 -8080.48 -8160.0904 -8160.0904 308.10054 308.10054 23390.353 23390.353 -918.80667 -918.80667 106000 -8075.6976 -8075.6976 -8156.2515 -8156.2515 311.75208 311.75208 23364.617 23364.617 910.91744 910.91744 Loop time of 16.9164 on 1 procs for 1000 steps with 2000 atoms Performance: 5.107 ns/day, 4.699 hours/ns, 59.114 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.659 | 16.659 | 16.659 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091732 | 0.091732 | 0.091732 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13261 | 0.13261 | 0.13261 | 0.0 | 0.78 Other | | 0.03264 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138608 ave 138608 max 138608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138608 Ave neighs/atom = 69.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.719869875259, Press = 0.00276316279222262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8075.6976 -8075.6976 -8156.2515 -8156.2515 311.75208 311.75208 23364.617 23364.617 910.91744 910.91744 107000 -8079.0681 -8079.0681 -8160.166 -8160.166 313.85712 313.85712 23353.349 23353.349 1569.7557 1569.7557 Loop time of 17.0481 on 1 procs for 1000 steps with 2000 atoms Performance: 5.068 ns/day, 4.736 hours/ns, 58.658 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.853 | 16.853 | 16.853 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051292 | 0.051292 | 0.051292 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1315 | 0.1315 | 0.1315 | 0.0 | 0.77 Other | | 0.01238 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139008 ave 139008 max 139008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139008 Ave neighs/atom = 69.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.738214569337, Press = -0.653038157974499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8079.0681 -8079.0681 -8160.166 -8160.166 313.85712 313.85712 23353.349 23353.349 1569.7557 1569.7557 108000 -8075.7163 -8075.7163 -8157.0842 -8157.0842 314.90238 314.90238 23403.069 23403.069 -1751.5636 -1751.5636 Loop time of 16.8741 on 1 procs for 1000 steps with 2000 atoms Performance: 5.120 ns/day, 4.687 hours/ns, 59.262 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.657 | 16.657 | 16.657 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072011 | 0.072011 | 0.072011 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.113 | 0.113 | 0.113 | 0.0 | 0.67 Other | | 0.03253 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138744 ave 138744 max 138744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138744 Ave neighs/atom = 69.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.765819805826, Press = -1.23073113912261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8075.7163 -8075.7163 -8157.0842 -8157.0842 314.90238 314.90238 23403.069 23403.069 -1751.5636 -1751.5636 109000 -8080.2411 -8080.2411 -8160.146 -8160.146 309.24029 309.24029 23416.317 23416.317 -2904.1817 -2904.1817 Loop time of 17.0671 on 1 procs for 1000 steps with 2000 atoms Performance: 5.062 ns/day, 4.741 hours/ns, 58.592 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.77 | 16.77 | 16.77 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05199 | 0.05199 | 0.05199 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21262 | 0.21262 | 0.21262 | 0.0 | 1.25 Other | | 0.03265 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138781 ave 138781 max 138781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138781 Ave neighs/atom = 69.3905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.762593709264, Press = 0.00248889281962698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8080.2411 -8080.2411 -8160.146 -8160.146 309.24029 309.24029 23416.317 23416.317 -2904.1817 -2904.1817 110000 -8077.5818 -8077.5818 -8158.5957 -8158.5957 313.53227 313.53227 23330.671 23330.671 3156.3748 3156.3748 Loop time of 17.0552 on 1 procs for 1000 steps with 2000 atoms Performance: 5.066 ns/day, 4.738 hours/ns, 58.633 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.758 | 16.758 | 16.758 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072085 | 0.072085 | 0.072085 | 0.0 | 0.42 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.21265 | 0.21265 | 0.21265 | 0.0 | 1.25 Other | | 0.01257 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138393 ave 138393 max 138393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138393 Ave neighs/atom = 69.1965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.740323963864, Press = -0.21409228229871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8077.5818 -8077.5818 -8158.5957 -8158.5957 313.53227 313.53227 23330.671 23330.671 3156.3748 3156.3748 111000 -8081.7001 -8081.7001 -8161.4374 -8161.4374 308.59163 308.59163 23381.138 23381.138 -781.79355 -781.79355 Loop time of 16.9238 on 1 procs for 1000 steps with 2000 atoms Performance: 5.105 ns/day, 4.701 hours/ns, 59.088 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.674 | 16.674 | 16.674 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071428 | 0.071428 | 0.071428 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16614 | 0.16614 | 0.16614 | 0.0 | 0.98 Other | | 0.01254 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139295 ave 139295 max 139295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139295 Ave neighs/atom = 69.6475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.730344220601, Press = -0.822562643762655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8081.7001 -8081.7001 -8161.4374 -8161.4374 308.59163 308.59163 23381.138 23381.138 -781.79355 -781.79355 112000 -8077.8517 -8077.8517 -8160.1299 -8160.1299 318.42511 318.42511 23384.99 23384.99 -664.70714 -664.70714 Loop time of 16.9745 on 1 procs for 1000 steps with 2000 atoms Performance: 5.090 ns/day, 4.715 hours/ns, 58.912 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.798 | 16.798 | 16.798 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051665 | 0.051665 | 0.051665 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.092121 | 0.092121 | 0.092121 | 0.0 | 0.54 Other | | 0.03277 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138754 ave 138754 max 138754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138754 Ave neighs/atom = 69.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.729217090583, Press = -0.438853522602474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8077.8517 -8077.8517 -8160.1299 -8160.1299 318.42511 318.42511 23384.99 23384.99 -664.70714 -664.70714 113000 -8080.891 -8080.891 -8159.4534 -8159.4534 304.04449 304.04449 23355.901 23355.901 1255.4058 1255.4058 Loop time of 16.9912 on 1 procs for 1000 steps with 2000 atoms Performance: 5.085 ns/day, 4.720 hours/ns, 58.854 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.685 | 16.685 | 16.685 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031615 | 0.031615 | 0.031615 | 0.0 | 0.19 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.26248 | 0.26248 | 0.26248 | 0.0 | 1.54 Other | | 0.01242 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138707 ave 138707 max 138707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138707 Ave neighs/atom = 69.3535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.70315591715, Press = -0.470791214982403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8080.891 -8080.891 -8159.4534 -8159.4534 304.04449 304.04449 23355.901 23355.901 1255.4058 1255.4058 114000 -8077.4678 -8077.4678 -8159.1176 -8159.1176 315.99317 315.99317 23387.585 23387.585 -901.73232 -901.73232 Loop time of 16.2797 on 1 procs for 1000 steps with 2000 atoms Performance: 5.307 ns/day, 4.522 hours/ns, 61.426 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.912 | 15.912 | 15.912 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12162 | 0.12162 | 0.12162 | 0.0 | 0.75 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23344 | 0.23344 | 0.23344 | 0.0 | 1.43 Other | | 0.01259 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139056 ave 139056 max 139056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139056 Ave neighs/atom = 69.528 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.704242549648, Press = -0.943866065245617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8077.4678 -8077.4678 -8159.1176 -8159.1176 315.99317 315.99317 23387.585 23387.585 -901.73232 -901.73232 115000 -8079.3857 -8079.3857 -8159.9122 -8159.9122 311.64551 311.64551 23408.753 23408.753 -2486.8955 -2486.8955 Loop time of 15.1021 on 1 procs for 1000 steps with 2000 atoms Performance: 5.721 ns/day, 4.195 hours/ns, 66.216 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.832 | 14.832 | 14.832 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052156 | 0.052156 | 0.052156 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1854 | 0.1854 | 0.1854 | 0.0 | 1.23 Other | | 0.03255 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138752 ave 138752 max 138752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138752 Ave neighs/atom = 69.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.6928432249, Press = -0.464072843878833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8079.3857 -8079.3857 -8159.9122 -8159.9122 311.64551 311.64551 23408.753 23408.753 -2486.8955 -2486.8955 116000 -8077.8036 -8077.8036 -8159.4415 -8159.4415 315.94698 315.94698 23359.898 23359.898 1018.8164 1018.8164 Loop time of 15.2811 on 1 procs for 1000 steps with 2000 atoms Performance: 5.654 ns/day, 4.245 hours/ns, 65.441 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.049 | 15.049 | 15.049 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051601 | 0.051601 | 0.051601 | 0.0 | 0.34 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14767 | 0.14767 | 0.14767 | 0.0 | 0.97 Other | | 0.03262 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138786 ave 138786 max 138786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138786 Ave neighs/atom = 69.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.698410733142, Press = -0.184221005710699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8077.8036 -8077.8036 -8159.4415 -8159.4415 315.94698 315.94698 23359.898 23359.898 1018.8164 1018.8164 117000 -8080.2918 -8080.2918 -8160.6781 -8160.6781 311.10341 311.10341 23366.462 23366.462 311.91541 311.91541 Loop time of 16.8822 on 1 procs for 1000 steps with 2000 atoms Performance: 5.118 ns/day, 4.689 hours/ns, 59.234 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.627 | 16.627 | 16.627 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051716 | 0.051716 | 0.051716 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17065 | 0.17065 | 0.17065 | 0.0 | 1.01 Other | | 0.03242 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138959 ave 138959 max 138959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138959 Ave neighs/atom = 69.4795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.706942095632, Press = -1.13108196218248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8080.2918 -8080.2918 -8160.6781 -8160.6781 311.10341 311.10341 23366.462 23366.462 311.91541 311.91541 118000 -8074.8319 -8074.8319 -8158.4097 -8158.4097 323.45488 323.45488 23432.104 23432.104 -3848.0006 -3848.0006 Loop time of 16.3281 on 1 procs for 1000 steps with 2000 atoms Performance: 5.291 ns/day, 4.536 hours/ns, 61.244 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.114 | 16.114 | 16.114 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071301 | 0.071301 | 0.071301 | 0.0 | 0.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13064 | 0.13064 | 0.13064 | 0.0 | 0.80 Other | | 0.01229 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138905 ave 138905 max 138905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138905 Ave neighs/atom = 69.4525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.720424080033, Press = -0.54795618547168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8074.8319 -8074.8319 -8158.4097 -8158.4097 323.45488 323.45488 23432.104 23432.104 -3848.0006 -3848.0006 119000 -8078.9846 -8078.9846 -8159.9642 -8159.9642 313.39937 313.39937 23337.588 23337.588 2567.4956 2567.4956 Loop time of 15.497 on 1 procs for 1000 steps with 2000 atoms Performance: 5.575 ns/day, 4.305 hours/ns, 64.529 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.26 | 15.26 | 15.26 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07157 | 0.07157 | 0.07157 | 0.0 | 0.46 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15251 | 0.15251 | 0.15251 | 0.0 | 0.98 Other | | 0.01258 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138679 ave 138679 max 138679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138679 Ave neighs/atom = 69.3395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.738526337882, Press = 0.335939304429634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8078.9846 -8078.9846 -8159.9642 -8159.9642 313.39937 313.39937 23337.588 23337.588 2567.4956 2567.4956 120000 -8077.6685 -8077.6685 -8158.8434 -8158.8434 314.15537 314.15537 23369.623 23369.623 619.01552 619.01552 Loop time of 15.547 on 1 procs for 1000 steps with 2000 atoms Performance: 5.557 ns/day, 4.319 hours/ns, 64.321 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.262 | 15.262 | 15.262 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08139 | 0.08139 | 0.08139 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19096 | 0.19096 | 0.19096 | 0.0 | 1.23 Other | | 0.01259 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138966 ave 138966 max 138966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138966 Ave neighs/atom = 69.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.76151791321, Press = -1.14945616304668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8077.6685 -8077.6685 -8158.8434 -8158.8434 314.15537 314.15537 23369.623 23369.623 619.01552 619.01552 121000 -8076.2442 -8076.2442 -8158.4268 -8158.4268 318.0551 318.0551 23399.683 23399.683 -1675.499 -1675.499 Loop time of 16.0848 on 1 procs for 1000 steps with 2000 atoms Performance: 5.372 ns/day, 4.468 hours/ns, 62.170 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.81 | 15.81 | 15.81 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071743 | 0.071743 | 0.071743 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19123 | 0.19123 | 0.19123 | 0.0 | 1.19 Other | | 0.01232 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139007 ave 139007 max 139007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139007 Ave neighs/atom = 69.5035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.758832331685, Press = -0.498366195715271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8076.2442 -8076.2442 -8158.4268 -8158.4268 318.0551 318.0551 23399.683 23399.683 -1675.499 -1675.499 122000 -8082.1976 -8082.1976 -8160.8198 -8160.8198 304.27611 304.27611 23377.843 23377.843 -180.78011 -180.78011 Loop time of 16.2287 on 1 procs for 1000 steps with 2000 atoms Performance: 5.324 ns/day, 4.508 hours/ns, 61.619 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.034 | 16.034 | 16.034 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051766 | 0.051766 | 0.051766 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13019 | 0.13019 | 0.13019 | 0.0 | 0.80 Other | | 0.01256 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138854 ave 138854 max 138854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138854 Ave neighs/atom = 69.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.73992030684, Press = -0.226846815654347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8082.1976 -8082.1976 -8160.8198 -8160.8198 304.27611 304.27611 23377.843 23377.843 -180.78011 -180.78011 123000 -8077.053 -8077.053 -8158.7012 -8158.7012 315.98712 315.98712 23368.097 23368.097 580.60109 580.60109 Loop time of 15.6593 on 1 procs for 1000 steps with 2000 atoms Performance: 5.518 ns/day, 4.350 hours/ns, 63.860 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.393 | 15.393 | 15.393 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061615 | 0.061615 | 0.061615 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19249 | 0.19249 | 0.19249 | 0.0 | 1.23 Other | | 0.01243 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138844 ave 138844 max 138844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138844 Ave neighs/atom = 69.422 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.735728265971, Press = -0.495146525540459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8077.053 -8077.053 -8158.7012 -8158.7012 315.98712 315.98712 23368.097 23368.097 580.60109 580.60109 124000 -8081.5116 -8081.5116 -8160.8557 -8160.8557 307.06977 307.06977 23346.904 23346.904 1960.1853 1960.1853 Loop time of 15.208 on 1 procs for 1000 steps with 2000 atoms Performance: 5.681 ns/day, 4.224 hours/ns, 65.755 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.969 | 14.969 | 14.969 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054977 | 0.054977 | 0.054977 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15111 | 0.15111 | 0.15111 | 0.0 | 0.99 Other | | 0.03247 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138908 ave 138908 max 138908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138908 Ave neighs/atom = 69.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.716643689704, Press = -0.922767258047774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8081.5116 -8081.5116 -8160.8557 -8160.8557 307.06977 307.06977 23346.904 23346.904 1960.1853 1960.1853 125000 -8077.9108 -8077.9108 -8159.2277 -8159.2277 314.70472 314.70472 23428.329 23428.329 -3560.9687 -3560.9687 Loop time of 14.5109 on 1 procs for 1000 steps with 2000 atoms Performance: 5.954 ns/day, 4.031 hours/ns, 68.914 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.243 | 14.243 | 14.243 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051758 | 0.051758 | 0.051758 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18405 | 0.18405 | 0.18405 | 0.0 | 1.27 Other | | 0.03243 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139057 ave 139057 max 139057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139057 Ave neighs/atom = 69.5285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.715739719111, Press = -0.860680871368664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8077.9108 -8077.9108 -8159.2277 -8159.2277 314.70472 314.70472 23428.329 23428.329 -3560.9687 -3560.9687 126000 -8077.9178 -8077.9178 -8159.258 -8159.258 314.795 314.795 23385.337 23385.337 -326.73745 -326.73745 Loop time of 15.4402 on 1 procs for 1000 steps with 2000 atoms Performance: 5.596 ns/day, 4.289 hours/ns, 64.766 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.205 | 15.205 | 15.205 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051636 | 0.051636 | 0.051636 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17111 | 0.17111 | 0.17111 | 0.0 | 1.11 Other | | 0.01256 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138549 ave 138549 max 138549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138549 Ave neighs/atom = 69.2745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.717035220571, Press = 0.104666843057721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8077.9178 -8077.9178 -8159.258 -8159.258 314.795 314.795 23385.337 23385.337 -326.73745 -326.73745 127000 -8078.4016 -8078.4016 -8160.0227 -8160.0227 315.88202 315.88202 23348.165 23348.165 1860.3629 1860.3629 Loop time of 15.3205 on 1 procs for 1000 steps with 2000 atoms Performance: 5.639 ns/day, 4.256 hours/ns, 65.272 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.044 | 15.044 | 15.044 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071602 | 0.071602 | 0.071602 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19243 | 0.19243 | 0.19243 | 0.0 | 1.26 Other | | 0.01258 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138737 ave 138737 max 138737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138737 Ave neighs/atom = 69.3685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.72707338984, Press = -0.57628792727657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8078.4016 -8078.4016 -8160.0227 -8160.0227 315.88202 315.88202 23348.165 23348.165 1860.3629 1860.3629 128000 -8078.0469 -8078.0469 -8158.6655 -8158.6655 312.00221 312.00221 23383.613 23383.613 -469.01469 -469.01469 Loop time of 15.7621 on 1 procs for 1000 steps with 2000 atoms Performance: 5.482 ns/day, 4.378 hours/ns, 63.444 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.445 | 15.445 | 15.445 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051605 | 0.051605 | 0.051605 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23326 | 0.23326 | 0.23326 | 0.0 | 1.48 Other | | 0.03263 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138996 ave 138996 max 138996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138996 Ave neighs/atom = 69.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.723154148977, Press = -0.642051453210598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8078.0469 -8078.0469 -8158.6655 -8158.6655 312.00221 312.00221 23383.613 23383.613 -469.01469 -469.01469 129000 -8078.3667 -8078.3667 -8158.3544 -8158.3544 309.56068 309.56068 23368.012 23368.012 784.82695 784.82695 Loop time of 13.8528 on 1 procs for 1000 steps with 2000 atoms Performance: 6.237 ns/day, 3.848 hours/ns, 72.188 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.658 | 13.658 | 13.658 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051967 | 0.051967 | 0.051967 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13019 | 0.13019 | 0.13019 | 0.0 | 0.94 Other | | 0.01262 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138817 ave 138817 max 138817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138817 Ave neighs/atom = 69.4085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.718315895922, Press = -0.342030310791165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8078.3667 -8078.3667 -8158.3544 -8158.3544 309.56068 309.56068 23368.012 23368.012 784.82695 784.82695 130000 -8076.6769 -8076.6769 -8159.5752 -8159.5752 320.82517 320.82517 23367.665 23367.665 310.82444 310.82444 Loop time of 16.8135 on 1 procs for 1000 steps with 2000 atoms Performance: 5.139 ns/day, 4.670 hours/ns, 59.476 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.578 | 16.578 | 16.578 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051251 | 0.051251 | 0.051251 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17135 | 0.17135 | 0.17135 | 0.0 | 1.02 Other | | 0.01249 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138946 ave 138946 max 138946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138946 Ave neighs/atom = 69.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.70436561643, Press = -0.485192514326194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8076.6769 -8076.6769 -8159.5752 -8159.5752 320.82517 320.82517 23367.665 23367.665 310.82444 310.82444 131000 -8076.7724 -8076.7724 -8156.6336 -8156.6336 309.07111 309.07111 23401.189 23401.189 -1626.8926 -1626.8926 Loop time of 16.754 on 1 procs for 1000 steps with 2000 atoms Performance: 5.157 ns/day, 4.654 hours/ns, 59.687 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.5 | 16.5 | 16.5 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071064 | 0.071064 | 0.071064 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15065 | 0.15065 | 0.15065 | 0.0 | 0.90 Other | | 0.03238 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138922 ave 138922 max 138922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138922 Ave neighs/atom = 69.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.708646526521, Press = -0.792934530465871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8076.7724 -8076.7724 -8156.6336 -8156.6336 309.07111 309.07111 23401.189 23401.189 -1626.8926 -1626.8926 132000 -8077.0998 -8077.0998 -8160.8895 -8160.8895 324.27491 324.27491 23379.147 23379.147 -154.31287 -154.31287 Loop time of 16.5346 on 1 procs for 1000 steps with 2000 atoms Performance: 5.225 ns/day, 4.593 hours/ns, 60.479 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.321 | 16.321 | 16.321 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031027 | 0.031027 | 0.031027 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17031 | 0.17031 | 0.17031 | 0.0 | 1.03 Other | | 0.01244 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138825 ave 138825 max 138825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138825 Ave neighs/atom = 69.4125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.712376236875, Press = -0.276448262674425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8077.0998 -8077.0998 -8160.8895 -8160.8895 324.27491 324.27491 23379.147 23379.147 -154.31287 -154.31287 133000 -8078.1223 -8078.1223 -8158.8777 -8158.8777 312.53154 312.53154 23320.659 23320.659 3745.613 3745.613 Loop time of 16.5162 on 1 procs for 1000 steps with 2000 atoms Performance: 5.231 ns/day, 4.588 hours/ns, 60.547 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.242 | 16.242 | 16.242 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091121 | 0.091121 | 0.091121 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.91 Other | | 0.03234 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138879 ave 138879 max 138879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138879 Ave neighs/atom = 69.4395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.736749865937, Press = -0.569630475352493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8078.1223 -8078.1223 -8158.8777 -8158.8777 312.53154 312.53154 23320.659 23320.659 3745.613 3745.613 134000 -8079.2555 -8079.2555 -8159.8919 -8159.8919 312.07125 312.07125 23404.326 23404.326 -2130.9685 -2130.9685 Loop time of 16.5968 on 1 procs for 1000 steps with 2000 atoms Performance: 5.206 ns/day, 4.610 hours/ns, 60.252 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.383 | 16.383 | 16.383 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031291 | 0.031291 | 0.031291 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15053 | 0.15053 | 0.15053 | 0.0 | 0.91 Other | | 0.03237 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139182 ave 139182 max 139182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139182 Ave neighs/atom = 69.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.752526549904, Press = -1.34748795945742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8079.2555 -8079.2555 -8159.8919 -8159.8919 312.07125 312.07125 23404.326 23404.326 -2130.9685 -2130.9685 135000 -8078.1599 -8078.1599 -8159.987 -8159.987 316.6796 316.6796 23401.913 23401.913 -1574.2063 -1574.2063 Loop time of 16.6587 on 1 procs for 1000 steps with 2000 atoms Performance: 5.186 ns/day, 4.627 hours/ns, 60.029 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.425 | 16.425 | 16.425 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090921 | 0.090921 | 0.090921 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13022 | 0.13022 | 0.13022 | 0.0 | 0.78 Other | | 0.01242 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138641 ave 138641 max 138641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138641 Ave neighs/atom = 69.3205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.774269250418, Press = -0.254673691800844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8078.1599 -8078.1599 -8159.987 -8159.987 316.6796 316.6796 23401.913 23401.913 -1574.2063 -1574.2063 136000 -8079.1937 -8079.1937 -8161.822 -8161.822 319.78007 319.78007 23337.343 23337.343 2695.3237 2695.3237 Loop time of 16.6593 on 1 procs for 1000 steps with 2000 atoms Performance: 5.186 ns/day, 4.628 hours/ns, 60.027 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.365 | 16.365 | 16.365 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070979 | 0.070979 | 0.070979 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21055 | 0.21055 | 0.21055 | 0.0 | 1.26 Other | | 0.0124 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138717 ave 138717 max 138717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138717 Ave neighs/atom = 69.3585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.774175730792, Press = -0.149460741358687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8079.1937 -8079.1937 -8161.822 -8161.822 319.78007 319.78007 23337.343 23337.343 2695.3237 2695.3237 137000 -8077.1089 -8077.1089 -8157.2857 -8157.2857 310.29267 310.29267 23369.344 23369.344 551.36789 551.36789 Loop time of 16.9029 on 1 procs for 1000 steps with 2000 atoms Performance: 5.112 ns/day, 4.695 hours/ns, 59.162 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.628 | 16.628 | 16.628 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051198 | 0.051198 | 0.051198 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21153 | 0.21153 | 0.21153 | 0.0 | 1.25 Other | | 0.01241 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139008 ave 139008 max 139008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139008 Ave neighs/atom = 69.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.780540186587, Press = -0.846094549093812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8077.1089 -8077.1089 -8157.2857 -8157.2857 310.29267 310.29267 23369.344 23369.344 551.36789 551.36789 138000 -8078.6242 -8078.6242 -8157.7594 -8157.7594 306.26124 306.26124 23416.983 23416.983 -2849.3458 -2849.3458 Loop time of 16.9391 on 1 procs for 1000 steps with 2000 atoms Performance: 5.101 ns/day, 4.705 hours/ns, 59.035 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.705 | 16.705 | 16.705 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11111 | 0.11111 | 0.11111 | 0.0 | 0.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.090801 | 0.090801 | 0.090801 | 0.0 | 0.54 Other | | 0.03242 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139005 ave 139005 max 139005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139005 Ave neighs/atom = 69.5025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.784866433179, Press = -0.672585835216147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8078.6242 -8078.6242 -8157.7594 -8157.7594 306.26124 306.26124 23416.983 23416.983 -2849.3458 -2849.3458 139000 -8075.6566 -8075.6566 -8157.5296 -8157.5296 316.85685 316.85685 23375.134 23375.134 485.57441 485.57441 Loop time of 16.873 on 1 procs for 1000 steps with 2000 atoms Performance: 5.121 ns/day, 4.687 hours/ns, 59.266 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.609 | 16.609 | 16.609 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041071 | 0.041071 | 0.041071 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21061 | 0.21061 | 0.21061 | 0.0 | 1.25 Other | | 0.01233 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138799 ave 138799 max 138799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138799 Ave neighs/atom = 69.3995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.811545672449, Press = -0.24954918796555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8075.6566 -8075.6566 -8157.5296 -8157.5296 316.85685 316.85685 23375.134 23375.134 485.57441 485.57441 140000 -8076.5332 -8076.5332 -8156.3729 -8156.3729 308.9882 308.9882 23337.293 23337.293 3061.0387 3061.0387 Loop time of 16.5755 on 1 procs for 1000 steps with 2000 atoms Performance: 5.213 ns/day, 4.604 hours/ns, 60.330 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.32 | 16.32 | 16.32 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091184 | 0.091184 | 0.091184 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13142 | 0.13142 | 0.13142 | 0.0 | 0.79 Other | | 0.03244 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138885 ave 138885 max 138885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138885 Ave neighs/atom = 69.4425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.813165055726, Press = -0.392476468277605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8076.5332 -8076.5332 -8156.3729 -8156.3729 308.9882 308.9882 23337.293 23337.293 3061.0387 3061.0387 141000 -8082.6458 -8082.6458 -8161.9304 -8161.9304 306.83977 306.83977 23404.982 23404.982 -2408.1862 -2408.1862 Loop time of 16.6375 on 1 procs for 1000 steps with 2000 atoms Performance: 5.193 ns/day, 4.622 hours/ns, 60.105 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.304 | 16.304 | 16.304 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071158 | 0.071158 | 0.071158 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23036 | 0.23036 | 0.23036 | 0.0 | 1.38 Other | | 0.03228 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139222 ave 139222 max 139222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139222 Ave neighs/atom = 69.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.797923244407, Press = -1.29148125918179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8082.6458 -8082.6458 -8161.9304 -8161.9304 306.83977 306.83977 23404.982 23404.982 -2408.1862 -2408.1862 142000 -8075.9142 -8075.9142 -8158.0974 -8158.0974 318.05754 318.05754 23406.072 23406.072 -1646.1624 -1646.1624 Loop time of 16.631 on 1 procs for 1000 steps with 2000 atoms Performance: 5.195 ns/day, 4.620 hours/ns, 60.129 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.377 | 16.377 | 16.377 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071209 | 0.071209 | 0.071209 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1507 | 0.1507 | 0.1507 | 0.0 | 0.91 Other | | 0.03225 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138594 ave 138594 max 138594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138594 Ave neighs/atom = 69.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.797390684121, Press = -0.04514533605649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8075.9142 -8075.9142 -8158.0974 -8158.0974 318.05754 318.05754 23406.072 23406.072 -1646.1624 -1646.1624 143000 -8077.2388 -8077.2388 -8157.9547 -8157.9547 312.37894 312.37894 23359.91 23359.91 1208.0792 1208.0792 Loop time of 16.6587 on 1 procs for 1000 steps with 2000 atoms Performance: 5.186 ns/day, 4.627 hours/ns, 60.029 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.445 | 16.445 | 16.445 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03083 | 0.03083 | 0.03083 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17029 | 0.17029 | 0.17029 | 0.0 | 1.02 Other | | 0.01231 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138732 ave 138732 max 138732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138732 Ave neighs/atom = 69.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.789569107853, Press = -0.234617295665263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8077.2388 -8077.2388 -8157.9547 -8157.9547 312.37894 312.37894 23359.91 23359.91 1208.0792 1208.0792 144000 -8079.2836 -8079.2836 -8158.6477 -8158.6477 307.14727 307.14727 23377.311 23377.311 65.733515 65.733515 Loop time of 16.7336 on 1 procs for 1000 steps with 2000 atoms Performance: 5.163 ns/day, 4.648 hours/ns, 59.760 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.519 | 16.519 | 16.519 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030853 | 0.030853 | 0.030853 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17101 | 0.17101 | 0.17101 | 0.0 | 1.02 Other | | 0.01234 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138959 ave 138959 max 138959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138959 Ave neighs/atom = 69.4795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.772130708147, Press = -0.664595008987145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8079.2836 -8079.2836 -8158.6477 -8158.6477 307.14727 307.14727 23377.311 23377.311 65.733515 65.733515 145000 -8077.1059 -8077.1059 -8159.0722 -8159.0722 317.2178 317.2178 23389.647 23389.647 -1276.1458 -1276.1458 Loop time of 16.6978 on 1 procs for 1000 steps with 2000 atoms Performance: 5.174 ns/day, 4.638 hours/ns, 59.888 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.524 | 16.524 | 16.524 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031092 | 0.031092 | 0.031092 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13023 | 0.13023 | 0.13023 | 0.0 | 0.78 Other | | 0.01226 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138892 ave 138892 max 138892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138892 Ave neighs/atom = 69.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.773822541708, Press = -0.473092376190649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8077.1059 -8077.1059 -8159.0722 -8159.0722 317.2178 317.2178 23389.647 23389.647 -1276.1458 -1276.1458 146000 -8082.7971 -8082.7971 -8161.3848 -8161.3848 304.14276 304.14276 23355.785 23355.785 697.60563 697.60563 Loop time of 16.6579 on 1 procs for 1000 steps with 2000 atoms Performance: 5.187 ns/day, 4.627 hours/ns, 60.032 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.404 | 16.404 | 16.404 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031447 | 0.031447 | 0.031447 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17047 | 0.17047 | 0.17047 | 0.0 | 1.02 Other | | 0.05227 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138820 ave 138820 max 138820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138820 Ave neighs/atom = 69.41 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.763053953771, Press = 0.119116245668331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8082.7971 -8082.7971 -8161.3848 -8161.3848 304.14276 304.14276 23355.785 23355.785 697.60563 697.60563 147000 -8078.0163 -8078.0163 -8158.2703 -8158.2703 310.59126 310.59126 23335.206 23335.206 2702.3478 2702.3478 Loop time of 16.7692 on 1 procs for 1000 steps with 2000 atoms Performance: 5.152 ns/day, 4.658 hours/ns, 59.633 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.495 | 16.495 | 16.495 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051438 | 0.051438 | 0.051438 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2105 | 0.2105 | 0.2105 | 0.0 | 1.26 Other | | 0.01241 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138913 ave 138913 max 138913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138913 Ave neighs/atom = 69.4565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.75616393975, Press = -0.706424592111751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8078.0163 -8078.0163 -8158.2703 -8158.2703 310.59126 310.59126 23335.206 23335.206 2702.3478 2702.3478 148000 -8082.9603 -8082.9603 -8161.1096 -8161.1096 302.44583 302.44583 23411.1 23411.1 -2731.4187 -2731.4187 Loop time of 16.7181 on 1 procs for 1000 steps with 2000 atoms Performance: 5.168 ns/day, 4.644 hours/ns, 59.815 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.423 | 16.423 | 16.423 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13147 | 0.13147 | 0.13147 | 0.0 | 0.79 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13152 | 0.13152 | 0.13152 | 0.0 | 0.79 Other | | 0.0324 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139138 ave 139138 max 139138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139138 Ave neighs/atom = 69.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.738604642821, Press = -0.686063653586188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8082.9603 -8082.9603 -8161.1096 -8161.1096 302.44583 302.44583 23411.1 23411.1 -2731.4187 -2731.4187 149000 -8076.8942 -8076.8942 -8161.9212 -8161.9212 329.06337 329.06337 23388.666 23388.666 -997.14217 -997.14217 Loop time of 16.6571 on 1 procs for 1000 steps with 2000 atoms Performance: 5.187 ns/day, 4.627 hours/ns, 60.035 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.183 | 16.183 | 16.183 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15076 | 0.15076 | 0.15076 | 0.0 | 0.91 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27039 | 0.27039 | 0.27039 | 0.0 | 1.62 Other | | 0.0524 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138524 ave 138524 max 138524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138524 Ave neighs/atom = 69.262 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.732773394254, Press = 0.0342399901907191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8076.8942 -8076.8942 -8161.9212 -8161.9212 329.06337 329.06337 23388.666 23388.666 -997.14217 -997.14217 150000 -8079.0526 -8079.0526 -8158.3499 -8158.3499 306.88852 306.88852 23365.284 23365.284 741.85866 741.85866 Loop time of 16.5057 on 1 procs for 1000 steps with 2000 atoms Performance: 5.235 ns/day, 4.585 hours/ns, 60.585 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.292 | 16.292 | 16.292 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071162 | 0.071162 | 0.071162 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13066 | 0.13066 | 0.13066 | 0.0 | 0.79 Other | | 0.01223 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138518 ave 138518 max 138518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138518 Ave neighs/atom = 69.259 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.737722917887, Press = -0.427775734013831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8079.0526 -8079.0526 -8158.3499 -8158.3499 306.88852 306.88852 23365.284 23365.284 741.85866 741.85866 151000 -8074.7922 -8074.7922 -8156.422 -8156.422 315.91578 315.91578 23373.155 23373.155 658.12079 658.12079 Loop time of 14.0704 on 1 procs for 1000 steps with 2000 atoms Performance: 6.141 ns/day, 3.908 hours/ns, 71.071 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.836 | 13.836 | 13.836 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031162 | 0.031162 | 0.031162 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19035 | 0.19035 | 0.19035 | 0.0 | 1.35 Other | | 0.0124 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138949 ave 138949 max 138949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138949 Ave neighs/atom = 69.4745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.739282966113, Press = -0.501406747723338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8074.7922 -8074.7922 -8156.422 -8156.422 315.91578 315.91578 23373.155 23373.155 658.12079 658.12079 152000 -8078.9987 -8078.9987 -8158.5986 -8158.5986 308.05964 308.05964 23387.712 23387.712 -849.50263 -849.50263 Loop time of 16.7492 on 1 procs for 1000 steps with 2000 atoms Performance: 5.158 ns/day, 4.653 hours/ns, 59.704 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.556 | 16.556 | 16.556 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051305 | 0.051305 | 0.051305 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12975 | 0.12975 | 0.12975 | 0.0 | 0.77 Other | | 0.01245 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138869 ave 138869 max 138869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138869 Ave neighs/atom = 69.4345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.758041840144, Press = -0.214202388804532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8078.9987 -8078.9987 -8158.5986 -8158.5986 308.05964 308.05964 23387.712 23387.712 -849.50263 -849.50263 153000 -8073.4817 -8073.4817 -8157.196 -8157.196 323.983 323.983 23368.335 23368.335 1074.5506 1074.5506 Loop time of 15.4465 on 1 procs for 1000 steps with 2000 atoms Performance: 5.593 ns/day, 4.291 hours/ns, 64.739 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.196 | 15.196 | 15.196 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051649 | 0.051649 | 0.051649 | 0.0 | 0.33 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1872 | 0.1872 | 0.1872 | 0.0 | 1.21 Other | | 0.01214 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138736 ave 138736 max 138736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138736 Ave neighs/atom = 69.368 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.770465671362, Press = 0.106437978384573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8073.4817 -8073.4817 -8157.196 -8157.196 323.983 323.983 23368.335 23368.335 1074.5506 1074.5506 154000 -8080.1656 -8080.1656 -8162.6845 -8162.6845 319.35668 319.35668 23349.499 23349.499 1721.0284 1721.0284 Loop time of 14.4302 on 1 procs for 1000 steps with 2000 atoms Performance: 5.987 ns/day, 4.008 hours/ns, 69.299 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.157 | 14.157 | 14.157 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07098 | 0.07098 | 0.07098 | 0.0 | 0.49 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.1893 | 0.1893 | 0.1893 | 0.0 | 1.31 Other | | 0.01242 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138956 ave 138956 max 138956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138956 Ave neighs/atom = 69.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.789468848254, Press = -0.630544440345472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8080.1656 -8080.1656 -8162.6845 -8162.6845 319.35668 319.35668 23349.499 23349.499 1721.0284 1721.0284 155000 -8079.5747 -8079.5747 -8158.8458 -8158.8458 306.78739 306.78739 23404.986 23404.986 -1902.9468 -1902.9468 Loop time of 15.0894 on 1 procs for 1000 steps with 2000 atoms Performance: 5.726 ns/day, 4.192 hours/ns, 66.272 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.836 | 14.836 | 14.836 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051386 | 0.051386 | 0.051386 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18999 | 0.18999 | 0.18999 | 0.0 | 1.26 Other | | 0.01231 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138799 ave 138799 max 138799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138799 Ave neighs/atom = 69.3995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.788825638235, Press = -0.455206432893346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8079.5747 -8079.5747 -8158.8458 -8158.8458 306.78739 306.78739 23404.986 23404.986 -1902.9468 -1902.9468 156000 -8080.5871 -8080.5871 -8159.127 -8159.127 303.95741 303.95741 23346.767 23346.767 1560.8048 1560.8048 Loop time of 15.4683 on 1 procs for 1000 steps with 2000 atoms Performance: 5.586 ns/day, 4.297 hours/ns, 64.648 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.168 | 15.168 | 15.168 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061256 | 0.061256 | 0.061256 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20648 | 0.20648 | 0.20648 | 0.0 | 1.33 Other | | 0.03233 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138660 ave 138660 max 138660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138660 Ave neighs/atom = 69.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.780847833889, Press = 0.374211513446645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8080.5871 -8080.5871 -8159.127 -8159.127 303.95741 303.95741 23346.767 23346.767 1560.8048 1560.8048 157000 -8073.6179 -8073.6179 -8158.5621 -8158.5621 328.74306 328.74306 23356.047 23356.047 1943.2013 1943.2013 Loop time of 15.3458 on 1 procs for 1000 steps with 2000 atoms Performance: 5.630 ns/day, 4.263 hours/ns, 65.164 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.094 | 15.094 | 15.094 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070901 | 0.070901 | 0.070901 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16892 | 0.16892 | 0.16892 | 0.0 | 1.10 Other | | 0.01213 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139004 ave 139004 max 139004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139004 Ave neighs/atom = 69.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.795246803099, Press = -0.6516276727574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8073.6179 -8073.6179 -8158.5621 -8158.5621 328.74306 328.74306 23356.047 23356.047 1943.2013 1943.2013 158000 -8077.7707 -8077.7707 -8160.2332 -8160.2332 319.13848 319.13848 23388.185 23388.185 -479.36284 -479.36284 Loop time of 15.4494 on 1 procs for 1000 steps with 2000 atoms Performance: 5.592 ns/day, 4.292 hours/ns, 64.727 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.178 | 15.178 | 15.178 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10845 | 0.10845 | 0.10845 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15057 | 0.15057 | 0.15057 | 0.0 | 0.97 Other | | 0.01232 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138945 ave 138945 max 138945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138945 Ave neighs/atom = 69.4725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.804446667596, Press = -0.422068428070299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8077.7707 -8077.7707 -8160.2332 -8160.2332 319.13848 319.13848 23388.185 23388.185 -479.36284 -479.36284 159000 -8079.2026 -8079.2026 -8159.6679 -8159.6679 311.40894 311.40894 23358.083 23358.083 1274.3684 1274.3684 Loop time of 13.1539 on 1 procs for 1000 steps with 2000 atoms Performance: 6.568 ns/day, 3.654 hours/ns, 76.023 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.022 | 13.022 | 13.022 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030629 | 0.030629 | 0.030629 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.089289 | 0.089289 | 0.089289 | 0.0 | 0.68 Other | | 0.01213 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138732 ave 138732 max 138732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138732 Ave neighs/atom = 69.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.815028786798, Press = -0.211253633100207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8079.2026 -8079.2026 -8159.6679 -8159.6679 311.40894 311.40894 23358.083 23358.083 1274.3684 1274.3684 160000 -8079.0538 -8079.0538 -8159.4712 -8159.4712 311.22394 311.22394 23354.495 23354.495 1581.5941 1581.5941 Loop time of 16.4121 on 1 procs for 1000 steps with 2000 atoms Performance: 5.264 ns/day, 4.559 hours/ns, 60.931 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.103 | 16.103 | 16.103 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11114 | 0.11114 | 0.11114 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18555 | 0.18555 | 0.18555 | 0.0 | 1.13 Other | | 0.01233 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138856 ave 138856 max 138856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138856 Ave neighs/atom = 69.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.799149355219, Press = -0.523612901988649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8079.0538 -8079.0538 -8159.4712 -8159.4712 311.22394 311.22394 23354.495 23354.495 1581.5941 1581.5941 161000 -8077.0301 -8077.0301 -8158.9278 -8158.9278 316.9529 316.9529 23436.962 23436.962 -3768.6961 -3768.6961 Loop time of 14.543 on 1 procs for 1000 steps with 2000 atoms Performance: 5.941 ns/day, 4.040 hours/ns, 68.761 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.369 | 14.369 | 14.369 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031056 | 0.031056 | 0.031056 | 0.0 | 0.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13053 | 0.13053 | 0.13053 | 0.0 | 0.90 Other | | 0.01235 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138998 ave 138998 max 138998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138998 Ave neighs/atom = 69.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.791150633306, Press = -0.887600214100539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8077.0301 -8077.0301 -8158.9278 -8158.9278 316.9529 316.9529 23436.962 23436.962 -3768.6961 -3768.6961 162000 -8080.5188 -8080.5188 -8160.024 -8160.024 307.69337 307.69337 23378.253 23378.253 -249.551 -249.551 Loop time of 15.7891 on 1 procs for 1000 steps with 2000 atoms Performance: 5.472 ns/day, 4.386 hours/ns, 63.335 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.597 | 15.597 | 15.597 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050912 | 0.050912 | 0.050912 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12924 | 0.12924 | 0.12924 | 0.0 | 0.82 Other | | 0.01241 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138390 ave 138390 max 138390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138390 Ave neighs/atom = 69.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.779891108581, Press = 0.225473294477385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8080.5188 -8080.5188 -8160.024 -8160.024 307.69337 307.69337 23378.253 23378.253 -249.551 -249.551 163000 -8077.9148 -8077.9148 -8160.5498 -8160.5498 319.80584 319.80584 23334.258 23334.258 2830.1057 2830.1057 Loop time of 14.286 on 1 procs for 1000 steps with 2000 atoms Performance: 6.048 ns/day, 3.968 hours/ns, 69.999 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.073 | 14.073 | 14.073 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050773 | 0.050773 | 0.050773 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14992 | 0.14992 | 0.14992 | 0.0 | 1.05 Other | | 0.01231 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138719 ave 138719 max 138719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138719 Ave neighs/atom = 69.3595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.785595156989, Press = -0.449327836100655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8077.9148 -8077.9148 -8160.5498 -8160.5498 319.80584 319.80584 23334.258 23334.258 2830.1057 2830.1057 164000 -8079.6523 -8079.6523 -8159.0704 -8159.0704 307.35623 307.35623 23381.487 23381.487 -302.50371 -302.50371 Loop time of 14.7942 on 1 procs for 1000 steps with 2000 atoms Performance: 5.840 ns/day, 4.110 hours/ns, 67.594 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.59 | 14.59 | 14.59 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051178 | 0.051178 | 0.051178 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14071 | 0.14071 | 0.14071 | 0.0 | 0.95 Other | | 0.01251 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139024 ave 139024 max 139024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139024 Ave neighs/atom = 69.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.787507925124, Press = -0.689953127101694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8079.6523 -8079.6523 -8159.0704 -8159.0704 307.35623 307.35623 23381.487 23381.487 -302.50371 -302.50371 165000 -8081.5882 -8081.5882 -8160.143 -8160.143 304.01539 304.01539 23370.965 23370.965 126.16361 126.16361 Loop time of 12.4744 on 1 procs for 1000 steps with 2000 atoms Performance: 6.926 ns/day, 3.465 hours/ns, 80.164 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.24 | 12.24 | 12.24 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051189 | 0.051189 | 0.051189 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13114 | 0.13114 | 0.13114 | 0.0 | 1.05 Other | | 0.05246 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138656 ave 138656 max 138656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138656 Ave neighs/atom = 69.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.791954280776, Press = -0.148064003255064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8081.5882 -8081.5882 -8160.143 -8160.143 304.01539 304.01539 23370.965 23370.965 126.16361 126.16361 166000 -8075.8352 -8075.8352 -8159.0103 -8159.0103 321.89615 321.89615 23358.069 23358.069 1560.3382 1560.3382 Loop time of 13.4013 on 1 procs for 1000 steps with 2000 atoms Performance: 6.447 ns/day, 3.723 hours/ns, 74.620 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.109 | 13.109 | 13.109 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030814 | 0.030814 | 0.030814 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24948 | 0.24948 | 0.24948 | 0.0 | 1.86 Other | | 0.01215 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138757 ave 138757 max 138757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138757 Ave neighs/atom = 69.3785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.78632437876, Press = -0.275584623706605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8075.8352 -8075.8352 -8159.0103 -8159.0103 321.89615 321.89615 23358.069 23358.069 1560.3382 1560.3382 167000 -8078.1895 -8078.1895 -8160.6879 -8160.6879 319.27736 319.27736 23393.998 23393.998 -1115.6418 -1115.6418 Loop time of 14.811 on 1 procs for 1000 steps with 2000 atoms Performance: 5.833 ns/day, 4.114 hours/ns, 67.517 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.537 | 14.537 | 14.537 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051181 | 0.051181 | 0.051181 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19032 | 0.19032 | 0.19032 | 0.0 | 1.28 Other | | 0.03231 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138853 ave 138853 max 138853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138853 Ave neighs/atom = 69.4265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.799526120875, Press = -1.15127928462265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8078.1895 -8078.1895 -8160.6879 -8160.6879 319.27736 319.27736 23393.998 23393.998 -1115.6418 -1115.6418 168000 -8080.7081 -8080.7081 -8161.2239 -8161.2239 311.60465 311.60465 23404.593 23404.593 -1866.2381 -1866.2381 Loop time of 14.4223 on 1 procs for 1000 steps with 2000 atoms Performance: 5.991 ns/day, 4.006 hours/ns, 69.337 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.129 | 14.129 | 14.129 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070955 | 0.070955 | 0.070955 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21041 | 0.21041 | 0.21041 | 0.0 | 1.46 Other | | 0.01214 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138661 ave 138661 max 138661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138661 Ave neighs/atom = 69.3305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.803700935944, Press = -0.130796340738345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8080.7081 -8080.7081 -8161.2239 -8161.2239 311.60465 311.60465 23404.593 23404.593 -1866.2381 -1866.2381 169000 -8077.9285 -8077.9285 -8159.2741 -8159.2741 314.81574 314.81574 23351.516 23351.516 1907.9076 1907.9076 Loop time of 15.2037 on 1 procs for 1000 steps with 2000 atoms Performance: 5.683 ns/day, 4.223 hours/ns, 65.773 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.969 | 14.969 | 14.969 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051094 | 0.051094 | 0.051094 | 0.0 | 0.34 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17089 | 0.17089 | 0.17089 | 0.0 | 1.12 Other | | 0.01231 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138478 ave 138478 max 138478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138478 Ave neighs/atom = 69.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.802069392103, Press = -0.0869317355669763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8077.9285 -8077.9285 -8159.2741 -8159.2741 314.81574 314.81574 23351.516 23351.516 1907.9076 1907.9076 170000 -8081.1705 -8081.1705 -8161.9931 -8161.9931 312.79155 312.79155 23374.984 23374.984 -40.882715 -40.882715 Loop time of 16.6892 on 1 procs for 1000 steps with 2000 atoms Performance: 5.177 ns/day, 4.636 hours/ns, 59.919 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.294 | 16.294 | 16.294 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11096 | 0.11096 | 0.11096 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23127 | 0.23127 | 0.23127 | 0.0 | 1.39 Other | | 0.05248 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138895 ave 138895 max 138895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138895 Ave neighs/atom = 69.4475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.787572939508, Press = -0.676890238279964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8081.1705 -8081.1705 -8161.9931 -8161.9931 312.79155 312.79155 23374.984 23374.984 -40.882715 -40.882715 171000 -8076.3804 -8076.3804 -8161.2709 -8161.2709 328.53494 328.53494 23403.166 23403.166 -1829.4412 -1829.4412 Loop time of 15.0389 on 1 procs for 1000 steps with 2000 atoms Performance: 5.745 ns/day, 4.177 hours/ns, 66.494 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.845 | 14.845 | 14.845 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051459 | 0.051459 | 0.051459 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13 | 0.13 | 0.13 | 0.0 | 0.86 Other | | 0.01226 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138634 ave 138634 max 138634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138634 Ave neighs/atom = 69.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.783842503506, Press = -0.356794038485446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8076.3804 -8076.3804 -8161.2709 -8161.2709 328.53494 328.53494 23403.166 23403.166 -1829.4412 -1829.4412 172000 -8080.3963 -8080.3963 -8158.9767 -8158.9767 304.11434 304.11434 23377.825 23377.825 -137.1834 -137.1834 Loop time of 16.2367 on 1 procs for 1000 steps with 2000 atoms Performance: 5.321 ns/day, 4.510 hours/ns, 61.589 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.064 | 16.064 | 16.064 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050974 | 0.050974 | 0.050974 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10922 | 0.10922 | 0.10922 | 0.0 | 0.67 Other | | 0.01222 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138578 ave 138578 max 138578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138578 Ave neighs/atom = 69.289 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.777288886613, Press = -0.319016998257596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8080.3963 -8080.3963 -8158.9767 -8158.9767 304.11434 304.11434 23377.825 23377.825 -137.1834 -137.1834 173000 -8073.5699 -8073.5699 -8156.3352 -8156.3352 320.31035 320.31035 23380.872 23380.872 475.62269 475.62269 Loop time of 15.4673 on 1 procs for 1000 steps with 2000 atoms Performance: 5.586 ns/day, 4.296 hours/ns, 64.653 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.335 | 15.335 | 15.335 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030985 | 0.030985 | 0.030985 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.089279 | 0.089279 | 0.089279 | 0.0 | 0.58 Other | | 0.0122 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138729 ave 138729 max 138729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138729 Ave neighs/atom = 69.3645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.787666273005, Press = -0.20877694652762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8073.5699 -8073.5699 -8156.3352 -8156.3352 320.31035 320.31035 23380.872 23380.872 475.62269 475.62269 174000 -8079.1413 -8079.1413 -8159.1466 -8159.1466 309.62878 309.62878 23359.619 23359.619 955.63297 955.63297 Loop time of 16.8638 on 1 procs for 1000 steps with 2000 atoms Performance: 5.123 ns/day, 4.684 hours/ns, 59.299 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.671 | 16.671 | 16.671 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031098 | 0.031098 | 0.031098 | 0.0 | 0.18 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14958 | 0.14958 | 0.14958 | 0.0 | 0.89 Other | | 0.01211 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138868 ave 138868 max 138868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138868 Ave neighs/atom = 69.434 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.797351492773, Press = -0.357017356050542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8079.1413 -8079.1413 -8159.1466 -8159.1466 309.62878 309.62878 23359.619 23359.619 955.63297 955.63297 175000 -8080.0202 -8080.0202 -8159.1105 -8159.1105 306.08758 306.08758 23398.535 23398.535 -1423.4186 -1423.4186 Loop time of 15.8726 on 1 procs for 1000 steps with 2000 atoms Performance: 5.443 ns/day, 4.409 hours/ns, 63.002 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.679 | 15.679 | 15.679 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050891 | 0.050891 | 0.050891 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13015 | 0.13015 | 0.13015 | 0.0 | 0.82 Other | | 0.01222 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138805 ave 138805 max 138805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138805 Ave neighs/atom = 69.4025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.79949952409, Press = -0.626674357533818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8080.0202 -8080.0202 -8159.1105 -8159.1105 306.08758 306.08758 23398.535 23398.535 -1423.4186 -1423.4186 176000 -8078.4812 -8078.4812 -8159.0851 -8159.0851 311.9451 311.9451 23400.237 23400.237 -1599.9927 -1599.9927 Loop time of 16.816 on 1 procs for 1000 steps with 2000 atoms Performance: 5.138 ns/day, 4.671 hours/ns, 59.467 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.582 | 16.582 | 16.582 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051248 | 0.051248 | 0.051248 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13017 | 0.13017 | 0.13017 | 0.0 | 0.77 Other | | 0.0524 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138559 ave 138559 max 138559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138559 Ave neighs/atom = 69.2795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.782627835465, Press = 0.191067399665121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8078.4812 -8078.4812 -8159.0851 -8159.0851 311.9451 311.9451 23400.237 23400.237 -1599.9927 -1599.9927 177000 -8078.3435 -8078.3435 -8159.0658 -8159.0658 312.4039 312.4039 23344.837 23344.837 2234.4295 2234.4295 Loop time of 15.7486 on 1 procs for 1000 steps with 2000 atoms Performance: 5.486 ns/day, 4.375 hours/ns, 63.498 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.474 | 15.474 | 15.474 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071168 | 0.071168 | 0.071168 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17001 | 0.17001 | 0.17001 | 0.0 | 1.08 Other | | 0.03296 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138681 ave 138681 max 138681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138681 Ave neighs/atom = 69.3405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.775839343013, Press = -0.24464811215152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8078.3435 -8078.3435 -8159.0658 -8159.0658 312.4039 312.4039 23344.837 23344.837 2234.4295 2234.4295 178000 -8075.2428 -8075.2428 -8157.6178 -8157.6178 318.79976 318.79976 23391.338 23391.338 -683.92892 -683.92892 Loop time of 14.977 on 1 procs for 1000 steps with 2000 atoms Performance: 5.769 ns/day, 4.160 hours/ns, 66.769 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.684 | 14.684 | 14.684 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11095 | 0.11095 | 0.11095 | 0.0 | 0.74 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16989 | 0.16989 | 0.16989 | 0.0 | 1.13 Other | | 0.01227 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138985 ave 138985 max 138985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138985 Ave neighs/atom = 69.4925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.769164120504, Press = -0.683879406434293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8075.2428 -8075.2428 -8157.6178 -8157.6178 318.79976 318.79976 23391.338 23391.338 -683.92892 -683.92892 179000 -8079.5145 -8079.5145 -8160.9568 -8160.9568 315.19019 315.19019 23382.775 23382.775 -452.90287 -452.90287 Loop time of 14.5054 on 1 procs for 1000 steps with 2000 atoms Performance: 5.956 ns/day, 4.029 hours/ns, 68.940 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.331 | 14.331 | 14.331 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031395 | 0.031395 | 0.031395 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11023 | 0.11023 | 0.11023 | 0.0 | 0.76 Other | | 0.03236 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138632 ave 138632 max 138632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138632 Ave neighs/atom = 69.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.772660405455, Press = -0.150495377863987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8079.5145 -8079.5145 -8160.9568 -8160.9568 315.19019 315.19019 23382.775 23382.775 -452.90287 -452.90287 180000 -8076.5145 -8076.5145 -8157.4413 -8157.4413 313.19504 313.19504 23351.366 23351.366 1972.8959 1972.8959 Loop time of 15.4241 on 1 procs for 1000 steps with 2000 atoms Performance: 5.602 ns/day, 4.284 hours/ns, 64.833 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.151 | 15.151 | 15.151 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051243 | 0.051243 | 0.051243 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2094 | 0.2094 | 0.2094 | 0.0 | 1.36 Other | | 0.01217 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138653 ave 138653 max 138653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138653 Ave neighs/atom = 69.3265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.774051768322, Press = -0.374597026589602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8076.5145 -8076.5145 -8157.4413 -8157.4413 313.19504 313.19504 23351.366 23351.366 1972.8959 1972.8959 181000 -8077.5899 -8077.5899 -8159.4303 -8159.4303 316.73116 316.73116 23408.962 23408.962 -2155.5102 -2155.5102 Loop time of 14.3471 on 1 procs for 1000 steps with 2000 atoms Performance: 6.022 ns/day, 3.985 hours/ns, 69.700 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.113 | 14.113 | 14.113 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11092 | 0.11092 | 0.11092 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.111 | 0.111 | 0.111 | 0.0 | 0.77 Other | | 0.01208 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139078 ave 139078 max 139078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139078 Ave neighs/atom = 69.539 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.793739886807, Press = -0.895382397996014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8077.5899 -8077.5899 -8159.4303 -8159.4303 316.73116 316.73116 23408.962 23408.962 -2155.5102 -2155.5102 182000 -8077.317 -8077.317 -8158.5529 -8158.5529 314.39136 314.39136 23401.159 23401.159 -1632.0979 -1632.0979 Loop time of 15.59 on 1 procs for 1000 steps with 2000 atoms Performance: 5.542 ns/day, 4.331 hours/ns, 64.144 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.278 | 15.278 | 15.278 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05116 | 0.05116 | 0.05116 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2488 | 0.2488 | 0.2488 | 0.0 | 1.60 Other | | 0.01227 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138584 ave 138584 max 138584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138584 Ave neighs/atom = 69.292 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.79686731015, Press = 0.236470939961287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8077.317 -8077.317 -8158.5529 -8158.5529 314.39136 314.39136 23401.159 23401.159 -1632.0979 -1632.0979 183000 -8077.2927 -8077.2927 -8159.1971 -8159.1971 316.97829 316.97829 23351.611 23351.611 1825.5444 1825.5444 Loop time of 16.3754 on 1 procs for 1000 steps with 2000 atoms Performance: 5.276 ns/day, 4.549 hours/ns, 61.067 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.142 | 16.142 | 16.142 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051061 | 0.051061 | 0.051061 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.91 Other | | 0.03227 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138691 ave 138691 max 138691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138691 Ave neighs/atom = 69.3455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.81660339149, Press = -0.246565427666136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8077.2927 -8077.2927 -8159.1971 -8159.1971 316.97829 316.97829 23351.611 23351.611 1825.5444 1825.5444 184000 -8078.3276 -8078.3276 -8159.9551 -8159.9551 315.90684 315.90684 23386.173 23386.173 -689.51796 -689.51796 Loop time of 16.2276 on 1 procs for 1000 steps with 2000 atoms Performance: 5.324 ns/day, 4.508 hours/ns, 61.624 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.973 | 15.973 | 15.973 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070911 | 0.070911 | 0.070911 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15024 | 0.15024 | 0.15024 | 0.0 | 0.93 Other | | 0.03375 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138954 ave 138954 max 138954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138954 Ave neighs/atom = 69.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.820652653639, Press = -0.718210107716605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8078.3276 -8078.3276 -8159.9551 -8159.9551 315.90684 315.90684 23386.173 23386.173 -689.51796 -689.51796 185000 -8077.6255 -8077.6255 -8161.0181 -8161.0181 322.73809 322.73809 23409.91 23409.91 -2407.3683 -2407.3683 Loop time of 16.5676 on 1 procs for 1000 steps with 2000 atoms Performance: 5.215 ns/day, 4.602 hours/ns, 60.359 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.374 | 16.374 | 16.374 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031008 | 0.031008 | 0.031008 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13009 | 0.13009 | 0.13009 | 0.0 | 0.79 Other | | 0.03268 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138715 ave 138715 max 138715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138715 Ave neighs/atom = 69.3575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.829932845837, Press = -0.150523160043303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8077.6255 -8077.6255 -8161.0181 -8161.0181 322.73809 322.73809 23409.91 23409.91 -2407.3683 -2407.3683 186000 -8081.0135 -8081.0135 -8160.0053 -8160.0053 305.70638 305.70638 23372.009 23372.009 75.362856 75.362856 Loop time of 16.5733 on 1 procs for 1000 steps with 2000 atoms Performance: 5.213 ns/day, 4.604 hours/ns, 60.338 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.36 | 16.36 | 16.36 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070911 | 0.070911 | 0.070911 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13 | 0.13 | 0.13 | 0.0 | 0.78 Other | | 0.0122 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138646 ave 138646 max 138646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138646 Ave neighs/atom = 69.323 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.831622056964, Press = -0.190743356802472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -8081.0135 -8081.0135 -8160.0053 -8160.0053 305.70638 305.70638 23372.009 23372.009 75.362856 75.362856 187000 -8077.4644 -8077.4644 -8159.1041 -8159.1041 315.95418 315.95418 23379.959 23379.959 -113.26796 -113.26796 Loop time of 15.4132 on 1 procs for 1000 steps with 2000 atoms Performance: 5.606 ns/day, 4.281 hours/ns, 64.879 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.139 | 15.139 | 15.139 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031309 | 0.031309 | 0.031309 | 0.0 | 0.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20048 | 0.20048 | 0.20048 | 0.0 | 1.30 Other | | 0.04242 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138801 ave 138801 max 138801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138801 Ave neighs/atom = 69.4005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.827048846407, Press = -0.410247945657578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -8077.4644 -8077.4644 -8159.1041 -8159.1041 315.95418 315.95418 23379.959 23379.959 -113.26796 -113.26796 188000 -8081.632 -8081.632 -8160.5477 -8160.5477 305.41215 305.41215 23418.582 23418.582 -3072.8122 -3072.8122 Loop time of 15.3915 on 1 procs for 1000 steps with 2000 atoms Performance: 5.613 ns/day, 4.275 hours/ns, 64.971 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.199 | 15.199 | 15.199 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030938 | 0.030938 | 0.030938 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12931 | 0.12931 | 0.12931 | 0.0 | 0.84 Other | | 0.0322 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138937 ave 138937 max 138937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138937 Ave neighs/atom = 69.4685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.813087213107, Press = -0.185708058967389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -8081.632 -8081.632 -8160.5477 -8160.5477 305.41215 305.41215 23418.582 23418.582 -3072.8122 -3072.8122 189000 -8077.0399 -8077.0399 -8158.4072 -8158.4072 314.89976 314.89976 23349.993 23349.993 1830.0817 1830.0817 Loop time of 15.86 on 1 procs for 1000 steps with 2000 atoms Performance: 5.448 ns/day, 4.406 hours/ns, 63.052 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.628 | 15.628 | 15.628 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030817 | 0.030817 | 0.030817 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18928 | 0.18928 | 0.18928 | 0.0 | 1.19 Other | | 0.0121 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138601 ave 138601 max 138601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138601 Ave neighs/atom = 69.3005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.804741028219, Press = 0.12704018958897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -8077.0399 -8077.0399 -8158.4072 -8158.4072 314.89976 314.89976 23349.993 23349.993 1830.0817 1830.0817 190000 -8078.7393 -8078.7393 -8159.7398 -8159.7398 313.48012 313.48012 23362.359 23362.359 1191.31 1191.31 Loop time of 15.5134 on 1 procs for 1000 steps with 2000 atoms Performance: 5.569 ns/day, 4.309 hours/ns, 64.460 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.259 | 15.259 | 15.259 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031025 | 0.031025 | 0.031025 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1907 | 0.1907 | 0.1907 | 0.0 | 1.23 Other | | 0.03242 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139064 ave 139064 max 139064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139064 Ave neighs/atom = 69.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.79987801738, Press = -0.50396947152486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -8078.7393 -8078.7393 -8159.7398 -8159.7398 313.48012 313.48012 23362.359 23362.359 1191.31 1191.31 191000 -8075.5537 -8075.5537 -8157.6676 -8157.6676 317.78939 317.78939 23403.259 23403.259 -1120.7128 -1120.7128 Loop time of 15.5758 on 1 procs for 1000 steps with 2000 atoms Performance: 5.547 ns/day, 4.327 hours/ns, 64.202 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.353 | 15.353 | 15.353 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080965 | 0.080965 | 0.080965 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1098 | 0.1098 | 0.1098 | 0.0 | 0.70 Other | | 0.03227 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138962 ave 138962 max 138962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138962 Ave neighs/atom = 69.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.800298985535, Press = -0.315828177394659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -8075.5537 -8075.5537 -8157.6676 -8157.6676 317.78939 317.78939 23403.259 23403.259 -1120.7128 -1120.7128 192000 -8080.8741 -8080.8741 -8159.7934 -8159.7934 305.42611 305.42611 23363.242 23363.242 696.52555 696.52555 Loop time of 14.1117 on 1 procs for 1000 steps with 2000 atoms Performance: 6.123 ns/day, 3.920 hours/ns, 70.863 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.919 | 13.919 | 13.919 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050801 | 0.050801 | 0.050801 | 0.0 | 0.36 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10943 | 0.10943 | 0.10943 | 0.0 | 0.78 Other | | 0.03228 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138700 ave 138700 max 138700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138700 Ave neighs/atom = 69.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.802692887597, Press = -0.0925302911250653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -8080.8741 -8080.8741 -8159.7934 -8159.7934 305.42611 305.42611 23363.242 23363.242 696.52555 696.52555 193000 -8077.2526 -8077.2526 -8156.8708 -8156.8708 308.13039 308.13039 23379.561 23379.561 198.14293 198.14293 Loop time of 13.5041 on 1 procs for 1000 steps with 2000 atoms Performance: 6.398 ns/day, 3.751 hours/ns, 74.052 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.271 | 13.271 | 13.271 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091204 | 0.091204 | 0.091204 | 0.0 | 0.68 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12935 | 0.12935 | 0.12935 | 0.0 | 0.96 Other | | 0.01218 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138851 ave 138851 max 138851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138851 Ave neighs/atom = 69.4255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.815908776596, Press = -0.360547722194367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -8077.2526 -8077.2526 -8156.8708 -8156.8708 308.13039 308.13039 23379.561 23379.561 198.14293 198.14293 194000 -8076.8413 -8076.8413 -8157.6634 -8157.6634 312.78987 312.78987 23381.79 23381.79 -39.049194 -39.049194 Loop time of 11.9917 on 1 procs for 1000 steps with 2000 atoms Performance: 7.205 ns/day, 3.331 hours/ns, 83.391 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.779 | 11.779 | 11.779 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050934 | 0.050934 | 0.050934 | 0.0 | 0.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14963 | 0.14963 | 0.14963 | 0.0 | 1.25 Other | | 0.01221 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138836 ave 138836 max 138836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138836 Ave neighs/atom = 69.418 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.822087782097, Press = -0.263746435192478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -8076.8413 -8076.8413 -8157.6634 -8157.6634 312.78987 312.78987 23381.79 23381.79 -39.049194 -39.049194 195000 -8078.5508 -8078.5508 -8159.6555 -8159.6555 313.88346 313.88346 23358.968 23358.968 1334.0669 1334.0669 Loop time of 12.2054 on 1 procs for 1000 steps with 2000 atoms Performance: 7.079 ns/day, 3.390 hours/ns, 81.931 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.034 | 12.034 | 12.034 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050675 | 0.050675 | 0.050675 | 0.0 | 0.42 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10886 | 0.10886 | 0.10886 | 0.0 | 0.89 Other | | 0.01206 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138833 ave 138833 max 138833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138833 Ave neighs/atom = 69.4165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.836413628724, Press = -0.278949955389993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -8078.5508 -8078.5508 -8159.6555 -8159.6555 313.88346 313.88346 23358.968 23358.968 1334.0669 1334.0669 196000 -8076.9782 -8076.9782 -8156.6155 -8156.6155 308.20477 308.20477 23399.24 23399.24 -1116.6977 -1116.6977 Loop time of 10.8844 on 1 procs for 1000 steps with 2000 atoms Performance: 7.938 ns/day, 3.023 hours/ns, 91.875 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.706 | 10.706 | 10.706 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030814 | 0.030814 | 0.030814 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11542 | 0.11542 | 0.11542 | 0.0 | 1.06 Other | | 0.03215 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138852 ave 138852 max 138852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138852 Ave neighs/atom = 69.426 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.8386146136, Press = -0.549251177206119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -8076.9782 -8076.9782 -8156.6155 -8156.6155 308.20477 308.20477 23399.24 23399.24 -1116.6977 -1116.6977 197000 -8074.1646 -8074.1646 -8155.1917 -8155.1917 313.58324 313.58324 23412.955 23412.955 -1633.4718 -1633.4718 Loop time of 13.9092 on 1 procs for 1000 steps with 2000 atoms Performance: 6.212 ns/day, 3.864 hours/ns, 71.895 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.696 | 13.696 | 13.696 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05117 | 0.05117 | 0.05117 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15015 | 0.15015 | 0.15015 | 0.0 | 1.08 Other | | 0.0122 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138773 ave 138773 max 138773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138773 Ave neighs/atom = 69.3865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.840166518361, Press = -0.000896031803345619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -8074.1646 -8074.1646 -8155.1917 -8155.1917 313.58324 313.58324 23412.955 23412.955 -1633.4718 -1633.4718 198000 -8079.2186 -8079.2186 -8158.2586 -8158.2586 305.89319 305.89319 23327.226 23327.226 3853.1521 3853.1521 Loop time of 13.5317 on 1 procs for 1000 steps with 2000 atoms Performance: 6.385 ns/day, 3.759 hours/ns, 73.900 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.339 | 13.339 | 13.339 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030713 | 0.030713 | 0.030713 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14971 | 0.14971 | 0.14971 | 0.0 | 1.11 Other | | 0.01226 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138718 ave 138718 max 138718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138718 Ave neighs/atom = 69.359 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.851684978387, Press = -0.0938350695088585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -8079.2186 -8079.2186 -8158.2586 -8158.2586 305.89319 305.89319 23327.226 23327.226 3853.1521 3853.1521 199000 -8075.0895 -8075.0895 -8158.1693 -8158.1693 321.52712 321.52712 23381.927 23381.927 -71.620397 -71.620397 Loop time of 12.1198 on 1 procs for 1000 steps with 2000 atoms Performance: 7.129 ns/day, 3.367 hours/ns, 82.509 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.948 | 11.948 | 11.948 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050592 | 0.050592 | 0.050592 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10922 | 0.10922 | 0.10922 | 0.0 | 0.90 Other | | 0.01231 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139154 ave 139154 max 139154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139154 Ave neighs/atom = 69.577 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.866074881562, Press = -0.512813847560217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -8075.0895 -8075.0895 -8158.1693 -8158.1693 321.52712 321.52712 23381.927 23381.927 -71.620397 -71.620397 200000 -8078.9034 -8078.9034 -8158.99 -8158.99 309.94334 309.94334 23375.518 23375.518 343.86758 343.86758 Loop time of 12.3398 on 1 procs for 1000 steps with 2000 atoms Performance: 7.002 ns/day, 3.428 hours/ns, 81.039 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.126 | 12.126 | 12.126 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051344 | 0.051344 | 0.051344 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15039 | 0.15039 | 0.15039 | 0.0 | 1.22 Other | | 0.01231 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138865 ave 138865 max 138865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138865 Ave neighs/atom = 69.4325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.880893070485, Press = -0.144203706224617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -8078.9034 -8078.9034 -8158.99 -8158.99 309.94334 309.94334 23375.518 23375.518 343.86758 343.86758 201000 -8075.6644 -8075.6644 -8156.9116 -8156.9116 314.43514 314.43514 23358.071 23358.071 1940.6312 1940.6312 Loop time of 12.743 on 1 procs for 1000 steps with 2000 atoms Performance: 6.780 ns/day, 3.540 hours/ns, 78.475 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.55 | 12.55 | 12.55 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03077 | 0.03077 | 0.03077 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14989 | 0.14989 | 0.14989 | 0.0 | 1.18 Other | | 0.01233 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138813 ave 138813 max 138813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138813 Ave neighs/atom = 69.4065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.884487667357, Press = -0.385329948515066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -8075.6644 -8075.6644 -8156.9116 -8156.9116 314.43514 314.43514 23358.071 23358.071 1940.6312 1940.6312 202000 -8078.1903 -8078.1903 -8158.8977 -8158.8977 312.3461 312.3461 23406.714 23406.714 -1622.0389 -1622.0389 Loop time of 12.9955 on 1 procs for 1000 steps with 2000 atoms Performance: 6.648 ns/day, 3.610 hours/ns, 76.950 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.762 | 12.762 | 12.762 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030821 | 0.030821 | 0.030821 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17041 | 0.17041 | 0.17041 | 0.0 | 1.31 Other | | 0.0322 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138950 ave 138950 max 138950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138950 Ave neighs/atom = 69.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.889057876386, Press = -0.535361564221127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -8078.1903 -8078.1903 -8158.8977 -8158.8977 312.3461 312.3461 23406.714 23406.714 -1622.0389 -1622.0389 203000 -8076.6175 -8076.6175 -8156.7489 -8156.7489 310.11661 310.11661 23400.495 23400.495 -1467.5172 -1467.5172 Loop time of 12.2318 on 1 procs for 1000 steps with 2000 atoms Performance: 7.064 ns/day, 3.398 hours/ns, 81.754 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.059 | 12.059 | 12.059 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050888 | 0.050888 | 0.050888 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10969 | 0.10969 | 0.10969 | 0.0 | 0.90 Other | | 0.01209 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138560 ave 138560 max 138560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138560 Ave neighs/atom = 69.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.907884161912, Press = -0.200409802218913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -8076.6175 -8076.6175 -8156.7489 -8156.7489 310.11661 310.11661 23400.495 23400.495 -1467.5172 -1467.5172 204000 -8078.1676 -8078.1676 -8158.2499 -8158.2499 309.92675 309.92675 23364.441 23364.441 1149.8423 1149.8423 Loop time of 11.4789 on 1 procs for 1000 steps with 2000 atoms Performance: 7.527 ns/day, 3.189 hours/ns, 87.116 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.267 | 11.267 | 11.267 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090923 | 0.090923 | 0.090923 | 0.0 | 0.79 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10905 | 0.10905 | 0.10905 | 0.0 | 0.95 Other | | 0.01215 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138831 ave 138831 max 138831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138831 Ave neighs/atom = 69.4155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.915243714723, Press = -0.150462298718024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -8078.1676 -8078.1676 -8158.2499 -8158.2499 309.92675 309.92675 23364.441 23364.441 1149.8423 1149.8423 205000 -8078.1904 -8078.1904 -8159.6575 -8159.6575 315.28624 315.28624 23375.6 23375.6 454.18218 454.18218 Loop time of 12.2684 on 1 procs for 1000 steps with 2000 atoms Performance: 7.042 ns/day, 3.408 hours/ns, 81.510 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.096 | 12.096 | 12.096 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030744 | 0.030744 | 0.030744 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12946 | 0.12946 | 0.12946 | 0.0 | 1.06 Other | | 0.01229 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138880 ave 138880 max 138880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138880 Ave neighs/atom = 69.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.922833083211, Press = -0.536524165561404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -8078.1904 -8078.1904 -8159.6575 -8159.6575 315.28624 315.28624 23375.6 23375.6 454.18218 454.18218 206000 -8079.9105 -8079.9105 -8161.1957 -8161.1957 314.58214 314.58214 23432.692 23432.692 -3754.233 -3754.233 Loop time of 12.9042 on 1 procs for 1000 steps with 2000 atoms Performance: 6.695 ns/day, 3.585 hours/ns, 77.494 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.751 | 12.751 | 12.751 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030613 | 0.030613 | 0.030613 | 0.0 | 0.24 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.11019 | 0.11019 | 0.11019 | 0.0 | 0.85 Other | | 0.01222 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138822 ave 138822 max 138822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138822 Ave neighs/atom = 69.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.918842801169, Press = -0.318759504234872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -8079.9105 -8079.9105 -8161.1957 -8161.1957 314.58214 314.58214 23432.692 23432.692 -3754.233 -3754.233 207000 -8079.9034 -8079.9034 -8160.3473 -8160.3473 311.32636 311.32636 23347.731 23347.731 2140.7974 2140.7974 Loop time of 12.5712 on 1 procs for 1000 steps with 2000 atoms Performance: 6.873 ns/day, 3.492 hours/ns, 79.547 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.337 | 12.337 | 12.337 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061526 | 0.061526 | 0.061526 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14007 | 0.14007 | 0.14007 | 0.0 | 1.11 Other | | 0.03217 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138482 ave 138482 max 138482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138482 Ave neighs/atom = 69.241 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.923508913195, Press = 0.0079158305800272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -8079.9034 -8079.9034 -8160.3473 -8160.3473 311.32636 311.32636 23347.731 23347.731 2140.7974 2140.7974 208000 -8073.8981 -8073.8981 -8159.4118 -8159.4118 330.94696 330.94696 23356.11 23356.11 1824.8163 1824.8163 Loop time of 12.4811 on 1 procs for 1000 steps with 2000 atoms Performance: 6.922 ns/day, 3.467 hours/ns, 80.121 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.287 | 12.287 | 12.287 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050946 | 0.050946 | 0.050946 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13055 | 0.13055 | 0.13055 | 0.0 | 1.05 Other | | 0.01212 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138911 ave 138911 max 138911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138911 Ave neighs/atom = 69.4555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.933592217961, Press = -0.489701899724235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -8073.8981 -8073.8981 -8159.4118 -8159.4118 330.94696 330.94696 23356.11 23356.11 1824.8163 1824.8163 209000 -8078.986 -8078.986 -8159.6806 -8159.6806 312.29644 312.29644 23400.468 23400.468 -1390.9184 -1390.9184 Loop time of 11.0567 on 1 procs for 1000 steps with 2000 atoms Performance: 7.814 ns/day, 3.071 hours/ns, 90.443 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.843 | 10.843 | 10.843 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050908 | 0.050908 | 0.050908 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15036 | 0.15036 | 0.15036 | 0.0 | 1.36 Other | | 0.01212 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138801 ave 138801 max 138801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138801 Ave neighs/atom = 69.4005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.94672792059, Press = -0.344936626816189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -8078.986 -8078.986 -8159.6806 -8159.6806 312.29644 312.29644 23400.468 23400.468 -1390.9184 -1390.9184 210000 -8075.4644 -8075.4644 -8155.8917 -8155.8917 311.26222 311.26222 23356.385 23356.385 1754.1981 1754.1981 Loop time of 14.5273 on 1 procs for 1000 steps with 2000 atoms Performance: 5.947 ns/day, 4.035 hours/ns, 68.836 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.309 | 14.309 | 14.309 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036494 | 0.036494 | 0.036494 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16956 | 0.16956 | 0.16956 | 0.0 | 1.17 Other | | 0.0122 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138695 ave 138695 max 138695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138695 Ave neighs/atom = 69.3475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 23376.6889323642 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0