# 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 ${latticeconst_converted} lattice bcc 2.85532459616661 Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000330925 secs variable mass_converted equal 55.845*${_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_237089298463_000-files/b'FeCr_d.eam.alloy' Fe pair_coeff * * eam/fs ./SM_237089298463_000-files/b'FeCr_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 34.1554 on 1 procs for 1000 steps with 2000 atoms Performance: 2.530 ns/day, 9.488 hours/ns, 29.278 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 | 33.749 | 33.749 | 33.749 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15382 | 0.15382 | 0.15382 | 0.0 | 0.45 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.2396 | 0.2396 | 0.2396 | 0.0 | 0.70 Other | | 0.01305 | | | 0.04 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8077.9134 -8077.9134 -8153.1836 -8153.1836 291.3035 291.3035 23361.498 23361.498 908.90798 908.90798 2000 -8078.0655 -8078.0655 -8158.5651 -8158.5651 311.54152 311.54152 23342.075 23342.075 2212.7573 2212.7573 Loop time of 39.1553 on 1 procs for 1000 steps with 2000 atoms Performance: 2.207 ns/day, 10.876 hours/ns, 25.539 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.663 | 38.663 | 38.663 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12534 | 0.12534 | 0.12534 | 0.0 | 0.32 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.29341 | 0.29341 | 0.29341 | 0.0 | 0.75 Other | | 0.07346 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139451 ave 139451 max 139451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139451 Ave neighs/atom = 69.7255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8078.0655 -8078.0655 -8158.5651 -8158.5651 311.54152 311.54152 23342.075 23342.075 2212.7573 2212.7573 3000 -8078.6504 -8078.6504 -8155.7099 -8155.7099 298.22819 298.22819 23385.329 23385.329 -726.08263 -726.08263 Loop time of 36.5165 on 1 procs for 1000 steps with 2000 atoms Performance: 2.366 ns/day, 10.143 hours/ns, 27.385 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.982 | 35.982 | 35.982 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12455 | 0.12455 | 0.12455 | 0.0 | 0.34 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.3655 | 0.3655 | 0.3655 | 0.0 | 1.00 Other | | 0.04393 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139035 ave 139035 max 139035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139035 Ave neighs/atom = 69.5175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8078.6504 -8078.6504 -8155.7099 -8155.7099 298.22819 298.22819 23385.329 23385.329 -726.08263 -726.08263 4000 -8077.4321 -8077.4321 -8156.9848 -8156.9848 307.8772 307.8772 23387.366 23387.366 -357.97206 -357.97206 Loop time of 36.5404 on 1 procs for 1000 steps with 2000 atoms Performance: 2.365 ns/day, 10.150 hours/ns, 27.367 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.976 | 35.976 | 35.976 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21964 | 0.21964 | 0.21964 | 0.0 | 0.60 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.29996 | 0.29996 | 0.29996 | 0.0 | 0.82 Other | | 0.04455 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138961 ave 138961 max 138961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138961 Ave neighs/atom = 69.4805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8077.4321 -8077.4321 -8156.9848 -8156.9848 307.8772 307.8772 23387.366 23387.366 -357.97206 -357.97206 5000 -8079.0946 -8079.0946 -8162.1899 -8162.1899 321.5875 321.5875 23332.537 23332.537 2795.0392 2795.0392 Loop time of 36.143 on 1 procs for 1000 steps with 2000 atoms Performance: 2.391 ns/day, 10.040 hours/ns, 27.668 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.643 | 35.643 | 35.643 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18715 | 0.18715 | 0.18715 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29985 | 0.29985 | 0.29985 | 0.0 | 0.83 Other | | 0.01291 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138831 ave 138831 max 138831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138831 Ave neighs/atom = 69.4155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.470035886142, Press = -840.513897566527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8079.0946 -8079.0946 -8162.1899 -8162.1899 321.5875 321.5875 23332.537 23332.537 2795.0392 2795.0392 6000 -8076.9112 -8076.9112 -8156.3899 -8156.3899 307.59056 307.59056 23371.495 23371.495 60.654241 60.654241 Loop time of 35.0453 on 1 procs for 1000 steps with 2000 atoms Performance: 2.465 ns/day, 9.735 hours/ns, 28.535 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.607 | 34.607 | 34.607 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063089 | 0.063089 | 0.063089 | 0.0 | 0.18 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.33182 | 0.33182 | 0.33182 | 0.0 | 0.95 Other | | 0.04296 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138852 ave 138852 max 138852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138852 Ave neighs/atom = 69.426 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.223387126308, Press = -124.029428727701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8076.9112 -8076.9112 -8156.3899 -8156.3899 307.59056 307.59056 23371.495 23371.495 60.654241 60.654241 7000 -8085.1128 -8085.1128 -8164.0522 -8164.0522 305.50354 305.50354 23379.436 23379.436 -895.55709 -895.55709 Loop time of 35.1701 on 1 procs for 1000 steps with 2000 atoms Performance: 2.457 ns/day, 9.769 hours/ns, 28.433 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.693 | 34.693 | 34.693 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12299 | 0.12299 | 0.12299 | 0.0 | 0.35 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.31124 | 0.31124 | 0.31124 | 0.0 | 0.88 Other | | 0.04297 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139130 ave 139130 max 139130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139130 Ave neighs/atom = 69.565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.390570101819, Press = -11.1031875612515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8085.1128 -8085.1128 -8164.0522 -8164.0522 305.50354 305.50354 23379.436 23379.436 -895.55709 -895.55709 8000 -8077.239 -8077.239 -8159.8457 -8159.8457 319.69656 319.69656 23350.448 23350.448 1163.3391 1163.3391 Loop time of 34.8782 on 1 procs for 1000 steps with 2000 atoms Performance: 2.477 ns/day, 9.688 hours/ns, 28.671 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.41 | 34.41 | 34.41 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18268 | 0.18268 | 0.18268 | 0.0 | 0.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24226 | 0.24226 | 0.24226 | 0.0 | 0.69 Other | | 0.04283 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138534 ave 138534 max 138534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138534 Ave neighs/atom = 69.267 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.712635396237, Press = -29.4202047672417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8077.239 -8077.239 -8159.8457 -8159.8457 319.69656 319.69656 23350.448 23350.448 1163.3391 1163.3391 9000 -8078.1891 -8078.1891 -8160.2514 -8160.2514 317.58924 317.58924 23405.161 23405.161 -2024.6313 -2024.6313 Loop time of 35.0559 on 1 procs for 1000 steps with 2000 atoms Performance: 2.465 ns/day, 9.738 hours/ns, 28.526 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.379 | 34.379 | 34.379 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27328 | 0.27328 | 0.27328 | 0.0 | 0.78 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.36113 | 0.36113 | 0.36113 | 0.0 | 1.03 Other | | 0.04276 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139173 ave 139173 max 139173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139173 Ave neighs/atom = 69.5865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.888673208992, Press = -29.4288518449876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8078.1891 -8078.1891 -8160.2514 -8160.2514 317.58924 317.58924 23405.161 23405.161 -2024.6313 -2024.6313 10000 -8078.5118 -8078.5118 -8159.4441 -8159.4441 313.21647 313.21647 23388.883 23388.883 -895.14223 -895.14223 Loop time of 34.8656 on 1 procs for 1000 steps with 2000 atoms Performance: 2.478 ns/day, 9.685 hours/ns, 28.682 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.58 | 34.58 | 34.58 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032473 | 0.032473 | 0.032473 | 0.0 | 0.09 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21071 | 0.21071 | 0.21071 | 0.0 | 0.60 Other | | 0.04255 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138583 ave 138583 max 138583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138583 Ave neighs/atom = 69.2915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.258248900246, Press = -4.02611027415391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8078.5118 -8078.5118 -8159.4441 -8159.4441 313.21647 313.21647 23388.883 23388.883 -895.14223 -895.14223 11000 -8078.8678 -8078.8678 -8159.1101 -8159.1101 310.54607 310.54607 23361.448 23361.448 893.82196 893.82196 Loop time of 35.0681 on 1 procs for 1000 steps with 2000 atoms Performance: 2.464 ns/day, 9.741 hours/ns, 28.516 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.49 | 34.49 | 34.49 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18325 | 0.18325 | 0.18325 | 0.0 | 0.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.35184 | 0.35184 | 0.35184 | 0.0 | 1.00 Other | | 0.04261 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138695 ave 138695 max 138695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138695 Ave neighs/atom = 69.3475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.580875492418, Press = -13.4752002309305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8078.8678 -8078.8678 -8159.1101 -8159.1101 310.54607 310.54607 23361.448 23361.448 893.82196 893.82196 12000 -8075.6532 -8075.6532 -8158.5172 -8158.5172 320.6921 320.6921 23415.035 23415.035 -2440.2491 -2440.2491 Loop time of 35.0339 on 1 procs for 1000 steps with 2000 atoms Performance: 2.466 ns/day, 9.732 hours/ns, 28.544 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.537 | 34.537 | 34.537 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1227 | 0.1227 | 0.1227 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30115 | 0.30115 | 0.30115 | 0.0 | 0.86 Other | | 0.07284 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139005 ave 139005 max 139005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139005 Ave neighs/atom = 69.5025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.696056053087, Press = -19.1176585530968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8075.6532 -8075.6532 -8158.5172 -8158.5172 320.6921 320.6921 23415.035 23415.035 -2440.2491 -2440.2491 13000 -8079.1838 -8079.1838 -8160.3771 -8160.3771 314.22632 314.22632 23403.51 23403.51 -2166.2314 -2166.2314 Loop time of 34.8026 on 1 procs for 1000 steps with 2000 atoms Performance: 2.483 ns/day, 9.667 hours/ns, 28.734 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.247 | 34.247 | 34.247 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093104 | 0.093104 | 0.093104 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.4501 | 0.4501 | 0.4501 | 0.0 | 1.29 Other | | 0.01271 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138370 ave 138370 max 138370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138370 Ave neighs/atom = 69.185 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.850096514209, Press = 4.17003027780789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8079.1838 -8079.1838 -8160.3771 -8160.3771 314.22632 314.22632 23403.51 23403.51 -2166.2314 -2166.2314 14000 -8077.849 -8077.849 -8159.3712 -8159.3712 315.49903 315.49903 23360.937 23360.937 1038.0417 1038.0417 Loop time of 34.94 on 1 procs for 1000 steps with 2000 atoms Performance: 2.473 ns/day, 9.706 hours/ns, 28.620 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.343 | 34.343 | 34.343 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062738 | 0.062738 | 0.062738 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.4815 | 0.4815 | 0.4815 | 0.0 | 1.38 Other | | 0.05261 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138661 ave 138661 max 138661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138661 Ave neighs/atom = 69.3305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.687560594358, Press = -5.90025907053673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8077.849 -8077.849 -8159.3712 -8159.3712 315.49903 315.49903 23360.937 23360.937 1038.0417 1038.0417 15000 -8078.8999 -8078.8999 -8159.7858 -8159.7858 313.03663 313.03663 23382.412 23382.412 -610.01188 -610.01188 Loop time of 34.8687 on 1 procs for 1000 steps with 2000 atoms Performance: 2.478 ns/day, 9.686 hours/ns, 28.679 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.372 | 34.372 | 34.372 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21309 | 0.21309 | 0.21309 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27071 | 0.27071 | 0.27071 | 0.0 | 0.78 Other | | 0.01247 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138908 ave 138908 max 138908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138908 Ave neighs/atom = 69.454 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.449573703716, Press = -6.71365551824156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8078.8999 -8078.8999 -8159.7858 -8159.7858 313.03663 313.03663 23382.412 23382.412 -610.01188 -610.01188 16000 -8077.1129 -8077.1129 -8159.5097 -8159.5097 318.88383 318.88383 23379.904 23379.904 -118.67677 -118.67677 Loop time of 34.9113 on 1 procs for 1000 steps with 2000 atoms Performance: 2.475 ns/day, 9.698 hours/ns, 28.644 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.415 | 34.415 | 34.415 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032497 | 0.032497 | 0.032497 | 0.0 | 0.09 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.42158 | 0.42158 | 0.42158 | 0.0 | 1.21 Other | | 0.04249 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138761 ave 138761 max 138761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138761 Ave neighs/atom = 69.3805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.568009601208, Press = -0.520486384177113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8077.1129 -8077.1129 -8159.5097 -8159.5097 318.88383 318.88383 23379.904 23379.904 -118.67677 -118.67677 17000 -8074.479 -8074.479 -8156.6693 -8156.6693 318.08507 318.08507 23337.469 23337.469 3066.772 3066.772 Loop time of 35.0936 on 1 procs for 1000 steps with 2000 atoms Performance: 2.462 ns/day, 9.748 hours/ns, 28.495 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.577 | 34.577 | 34.577 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032703 | 0.032703 | 0.032703 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.41141 | 0.41141 | 0.41141 | 0.0 | 1.17 Other | | 0.07279 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138779 ave 138779 max 138779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138779 Ave neighs/atom = 69.3895 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.552705694852, Press = -2.72900750994318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8074.479 -8074.479 -8156.6693 -8156.6693 318.08507 318.08507 23337.469 23337.469 3066.772 3066.772 18000 -8079.4675 -8079.4675 -8159.2654 -8159.2654 308.82609 308.82609 23391.016 23391.016 -1074.6636 -1074.6636 Loop time of 34.7171 on 1 procs for 1000 steps with 2000 atoms Performance: 2.489 ns/day, 9.644 hours/ns, 28.804 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.311 | 34.311 | 34.311 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062193 | 0.062193 | 0.062193 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27129 | 0.27129 | 0.27129 | 0.0 | 0.78 Other | | 0.07266 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139024 ave 139024 max 139024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139024 Ave neighs/atom = 69.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.729039180952, Press = -14.0553897738506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8079.4675 -8079.4675 -8159.2654 -8159.2654 308.82609 308.82609 23391.016 23391.016 -1074.6636 -1074.6636 19000 -8075.7144 -8075.7144 -8157.9898 -8157.9898 318.41411 318.41411 23393.66 23393.66 -967.18169 -967.18169 Loop time of 34.9732 on 1 procs for 1000 steps with 2000 atoms Performance: 2.470 ns/day, 9.715 hours/ns, 28.593 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.356 | 34.356 | 34.356 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062476 | 0.062476 | 0.062476 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.42186 | 0.42186 | 0.42186 | 0.0 | 1.21 Other | | 0.1328 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138787 ave 138787 max 138787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138787 Ave neighs/atom = 69.3935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.898162211894, Press = -2.10324853425937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8075.7144 -8075.7144 -8157.9898 -8157.9898 318.41411 318.41411 23393.66 23393.66 -967.18169 -967.18169 20000 -8080.5171 -8080.5171 -8159.5151 -8159.5151 305.7305 305.7305 23359.011 23359.011 932.10593 932.10593 Loop time of 34.4064 on 1 procs for 1000 steps with 2000 atoms Performance: 2.511 ns/day, 9.557 hours/ns, 29.064 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.761 | 33.761 | 33.761 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21246 | 0.21246 | 0.21246 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39026 | 0.39026 | 0.39026 | 0.0 | 1.13 Other | | 0.04269 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138710 ave 138710 max 138710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138710 Ave neighs/atom = 69.355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.856046209674, Press = -2.1996271820369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8080.5171 -8080.5171 -8159.5151 -8159.5151 305.7305 305.7305 23359.011 23359.011 932.10593 932.10593 21000 -8075.8493 -8075.8493 -8155.4188 -8155.4188 307.94223 307.94223 23369.69 23369.69 940.23506 940.23506 Loop time of 34.9506 on 1 procs for 1000 steps with 2000 atoms Performance: 2.472 ns/day, 9.708 hours/ns, 28.612 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.375 | 34.375 | 34.375 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17218 | 0.17218 | 0.17218 | 0.0 | 0.49 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.39077 | 0.39077 | 0.39077 | 0.0 | 1.12 Other | | 0.01235 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138881 ave 138881 max 138881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138881 Ave neighs/atom = 69.4405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.879099086921, Press = -3.30349012551445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8075.8493 -8075.8493 -8155.4188 -8155.4188 307.94223 307.94223 23369.69 23369.69 940.23506 940.23506 22000 -8079.2153 -8079.2153 -8160.6309 -8160.6309 315.08671 315.08671 23376.704 23376.704 -372.62187 -372.62187 Loop time of 34.3791 on 1 procs for 1000 steps with 2000 atoms Performance: 2.513 ns/day, 9.550 hours/ns, 29.087 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.883 | 33.883 | 33.883 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092237 | 0.092237 | 0.092237 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.39103 | 0.39103 | 0.39103 | 0.0 | 1.14 Other | | 0.01261 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139024 ave 139024 max 139024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139024 Ave neighs/atom = 69.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.861509752179, Press = -5.50198125345396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8079.2153 -8079.2153 -8160.6309 -8160.6309 315.08671 315.08671 23376.704 23376.704 -372.62187 -372.62187 23000 -8076.698 -8076.698 -8157.8308 -8157.8308 313.9923 313.9923 23395.747 23395.747 -1145.528 -1145.528 Loop time of 34.6794 on 1 procs for 1000 steps with 2000 atoms Performance: 2.491 ns/day, 9.633 hours/ns, 28.836 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.928 | 33.928 | 33.928 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27274 | 0.27274 | 0.27274 | 0.0 | 0.79 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.40639 | 0.40639 | 0.40639 | 0.0 | 1.17 Other | | 0.0725 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138775 ave 138775 max 138775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138775 Ave neighs/atom = 69.3875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.874686348833, Press = -2.78693310365494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8076.698 -8076.698 -8157.8308 -8157.8308 313.9923 313.9923 23395.747 23395.747 -1145.528 -1145.528 24000 -8080.0736 -8080.0736 -8161.3922 -8161.3922 314.71127 314.71127 23352.307 23352.307 1486.2281 1486.2281 Loop time of 34.6861 on 1 procs for 1000 steps with 2000 atoms Performance: 2.491 ns/day, 9.635 hours/ns, 28.830 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.311 | 34.311 | 34.311 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032219 | 0.032219 | 0.032219 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.3304 | 0.3304 | 0.3304 | 0.0 | 0.95 Other | | 0.01239 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138798 ave 138798 max 138798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138798 Ave neighs/atom = 69.399 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.782635016284, Press = -1.13783735570719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8080.0736 -8080.0736 -8161.3922 -8161.3922 314.71127 314.71127 23352.307 23352.307 1486.2281 1486.2281 25000 -8077.2189 -8077.2189 -8156.2782 -8156.2782 305.96755 305.96755 23355.759 23355.759 1233.3551 1233.3551 Loop time of 33.613 on 1 procs for 1000 steps with 2000 atoms Performance: 2.570 ns/day, 9.337 hours/ns, 29.750 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.946 | 32.946 | 32.946 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23255 | 0.23255 | 0.23255 | 0.0 | 0.69 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.27145 | 0.27145 | 0.27145 | 0.0 | 0.81 Other | | 0.1627 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138800 ave 138800 max 138800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138800 Ave neighs/atom = 69.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.651800338196, Press = -5.38869435308605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8077.2189 -8077.2189 -8156.2782 -8156.2782 305.96755 305.96755 23355.759 23355.759 1233.3551 1233.3551 26000 -8079.106 -8079.106 -8159.6913 -8159.6913 311.87325 311.87325 23431.008 23431.008 -3710.0782 -3710.0782 Loop time of 34.1927 on 1 procs for 1000 steps with 2000 atoms Performance: 2.527 ns/day, 9.498 hours/ns, 29.246 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.697 | 33.697 | 33.697 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062324 | 0.062324 | 0.062324 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36091 | 0.36091 | 0.36091 | 0.0 | 1.06 Other | | 0.07273 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139168 ave 139168 max 139168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139168 Ave neighs/atom = 69.584 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.628544197893, Press = -4.10162464013284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8079.106 -8079.106 -8159.6913 -8159.6913 311.87325 311.87325 23431.008 23431.008 -3710.0782 -3710.0782 27000 -8075.244 -8075.244 -8157.4556 -8157.4556 318.16767 318.16767 23358.728 23358.728 1503.5879 1503.5879 Loop time of 32.5619 on 1 procs for 1000 steps with 2000 atoms Performance: 2.653 ns/day, 9.045 hours/ns, 30.711 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.035 | 32.035 | 32.035 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13254 | 0.13254 | 0.13254 | 0.0 | 0.41 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.38158 | 0.38158 | 0.38158 | 0.0 | 1.17 Other | | 0.01243 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138312 ave 138312 max 138312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138312 Ave neighs/atom = 69.156 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.611225118935, Press = -0.323045968132034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8075.244 -8075.244 -8157.4556 -8157.4556 318.16767 318.16767 23358.728 23358.728 1503.5879 1503.5879 28000 -8078.6972 -8078.6972 -8158.2122 -8158.2122 307.73123 307.73123 23376.001 23376.001 141.631 141.631 Loop time of 32.9244 on 1 procs for 1000 steps with 2000 atoms Performance: 2.624 ns/day, 9.146 hours/ns, 30.373 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.521 | 32.521 | 32.521 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082557 | 0.082557 | 0.082557 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25139 | 0.25139 | 0.25139 | 0.0 | 0.76 Other | | 0.06896 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138891 ave 138891 max 138891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138891 Ave neighs/atom = 69.4455 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.626201914142, Press = -2.12728307985705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8078.6972 -8078.6972 -8158.2122 -8158.2122 307.73123 307.73123 23376.001 23376.001 141.631 141.631 29000 -8076.3517 -8076.3517 -8156.5688 -8156.5688 310.44845 310.44845 23366.29 23366.29 701.47316 701.47316 Loop time of 32.4502 on 1 procs for 1000 steps with 2000 atoms Performance: 2.663 ns/day, 9.014 hours/ns, 30.816 timesteps/s 26.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.804 | 31.804 | 31.804 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15253 | 0.15253 | 0.15253 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.42131 | 0.42131 | 0.42131 | 0.0 | 1.30 Other | | 0.0726 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138817 ave 138817 max 138817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138817 Ave neighs/atom = 69.4085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.638983505186, Press = -2.06423465268101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8076.3517 -8076.3517 -8156.5688 -8156.5688 310.44845 310.44845 23366.29 23366.29 701.47316 701.47316 30000 -8083.8041 -8083.8041 -8162.5218 -8162.5218 304.64553 304.64553 23376.579 23376.579 -313.82168 -313.82168 Loop time of 32.1335 on 1 procs for 1000 steps with 2000 atoms Performance: 2.689 ns/day, 8.926 hours/ns, 31.120 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.555 | 31.555 | 31.555 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062356 | 0.062356 | 0.062356 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.47355 | 0.47355 | 0.47355 | 0.0 | 1.47 Other | | 0.04266 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138906 ave 138906 max 138906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138906 Ave neighs/atom = 69.453 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.606628232009, Press = -3.87475588581304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8083.8041 -8083.8041 -8162.5218 -8162.5218 304.64553 304.64553 23376.579 23376.579 -313.82168 -313.82168 31000 -8076.1162 -8076.1162 -8159.1692 -8159.1692 321.42349 321.42349 23398.579 23398.579 -1249.8133 -1249.8133 Loop time of 32.9498 on 1 procs for 1000 steps with 2000 atoms Performance: 2.622 ns/day, 9.153 hours/ns, 30.349 timesteps/s 26.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.543 | 32.543 | 32.543 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22243 | 0.22243 | 0.22243 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15136 | 0.15136 | 0.15136 | 0.0 | 0.46 Other | | 0.03271 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138664 ave 138664 max 138664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138664 Ave neighs/atom = 69.332 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.546515043578, Press = -1.0052111912812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8076.1162 -8076.1162 -8159.1692 -8159.1692 321.42349 321.42349 23398.579 23398.579 -1249.8133 -1249.8133 32000 -8081.0523 -8081.0523 -8159.8159 -8159.8159 304.82316 304.82316 23342.505 23342.505 2217.7663 2217.7663 Loop time of 31.2043 on 1 procs for 1000 steps with 2000 atoms Performance: 2.769 ns/day, 8.668 hours/ns, 32.047 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.669 | 30.669 | 30.669 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14224 | 0.14224 | 0.14224 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.35067 | 0.35067 | 0.35067 | 0.0 | 1.12 Other | | 0.04269 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138686 ave 138686 max 138686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138686 Ave neighs/atom = 69.343 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.554869977314, Press = -1.45664340609888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8081.0523 -8081.0523 -8159.8159 -8159.8159 304.82316 304.82316 23342.505 23342.505 2217.7663 2217.7663 33000 -8078.2722 -8078.2722 -8157.6469 -8157.6469 307.18807 307.18807 23388.254 23388.254 -872.46695 -872.46695 Loop time of 33.398 on 1 procs for 1000 steps with 2000 atoms Performance: 2.587 ns/day, 9.277 hours/ns, 29.942 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.991 | 32.991 | 32.991 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1225 | 0.1225 | 0.1225 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27169 | 0.27169 | 0.27169 | 0.0 | 0.81 Other | | 0.01264 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138942 ave 138942 max 138942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138942 Ave neighs/atom = 69.471 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.470156336283, Press = -4.81458824115291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8078.2722 -8078.2722 -8157.6469 -8157.6469 307.18807 307.18807 23388.254 23388.254 -872.46695 -872.46695 34000 -8080.281 -8080.281 -8160.0057 -8160.0057 308.54277 308.54277 23399.414 23399.414 -1854.9405 -1854.9405 Loop time of 30.9852 on 1 procs for 1000 steps with 2000 atoms Performance: 2.788 ns/day, 8.607 hours/ns, 32.274 timesteps/s 27.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.509 | 30.509 | 30.509 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10214 | 0.10214 | 0.10214 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.36175 | 0.36175 | 0.36175 | 0.0 | 1.17 Other | | 0.01251 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138792 ave 138792 max 138792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138792 Ave neighs/atom = 69.396 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.47264629899, Press = -0.306042078507036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8080.281 -8080.281 -8160.0057 -8160.0057 308.54277 308.54277 23399.414 23399.414 -1854.9405 -1854.9405 35000 -8076.3124 -8076.3124 -8159.7884 -8159.7884 323.0607 323.0607 23358.074 23358.074 1366.0929 1366.0929 Loop time of 32.0753 on 1 procs for 1000 steps with 2000 atoms Performance: 2.694 ns/day, 8.910 hours/ns, 31.177 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.549 | 31.549 | 31.549 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10236 | 0.10236 | 0.10236 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39179 | 0.39179 | 0.39179 | 0.0 | 1.22 Other | | 0.03258 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138583 ave 138583 max 138583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138583 Ave neighs/atom = 69.2915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.403125805178, Press = -0.96779455454337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8076.3124 -8076.3124 -8159.7884 -8159.7884 323.0607 323.0607 23358.074 23358.074 1366.0929 1366.0929 36000 -8080.0443 -8080.0443 -8160.5546 -8160.5546 311.58316 311.58316 23371.395 23371.395 700.12235 700.12235 Loop time of 31.8574 on 1 procs for 1000 steps with 2000 atoms Performance: 2.712 ns/day, 8.849 hours/ns, 31.390 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.182 | 31.182 | 31.182 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19224 | 0.19224 | 0.19224 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.44103 | 0.44103 | 0.44103 | 0.0 | 1.38 Other | | 0.04256 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138887 ave 138887 max 138887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138887 Ave neighs/atom = 69.4435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.42456321338, Press = -2.9453536962249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8080.0443 -8080.0443 -8160.5546 -8160.5546 311.58316 311.58316 23371.395 23371.395 700.12235 700.12235 37000 -8073.6183 -8073.6183 -8155.5537 -8155.5537 317.0986 317.0986 23386.043 23386.043 -441.06337 -441.06337 Loop time of 32.9883 on 1 procs for 1000 steps with 2000 atoms Performance: 2.619 ns/day, 9.163 hours/ns, 30.314 timesteps/s 26.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.541 | 32.541 | 32.541 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052449 | 0.052449 | 0.052449 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32217 | 0.32217 | 0.32217 | 0.0 | 0.98 Other | | 0.0727 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138716 ave 138716 max 138716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138716 Ave neighs/atom = 69.358 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.519469650732, Press = -2.5202402642981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8073.6183 -8073.6183 -8155.5537 -8155.5537 317.0986 317.0986 23386.043 23386.043 -441.06337 -441.06337 38000 -8079.7949 -8079.7949 -8160.2578 -8160.2578 311.40004 311.40004 23377.426 23377.426 -198.94417 -198.94417 Loop time of 31.4785 on 1 procs for 1000 steps with 2000 atoms Performance: 2.745 ns/day, 8.744 hours/ns, 31.768 timesteps/s 27.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.123 | 31.123 | 31.123 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062475 | 0.062475 | 0.062475 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28081 | 0.28081 | 0.28081 | 0.0 | 0.89 Other | | 0.01259 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139013 ave 139013 max 139013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139013 Ave neighs/atom = 69.5065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.56227058459, Press = -1.04938595379921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8079.7949 -8079.7949 -8160.2578 -8160.2578 311.40004 311.40004 23377.426 23377.426 -198.94417 -198.94417 39000 -8076.0551 -8076.0551 -8158.1682 -8158.1682 317.7865 317.7865 23334.003 23334.003 2957.561 2957.561 Loop time of 30.181 on 1 procs for 1000 steps with 2000 atoms Performance: 2.863 ns/day, 8.384 hours/ns, 33.133 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.624 | 29.624 | 29.624 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13231 | 0.13231 | 0.13231 | 0.0 | 0.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.36191 | 0.36191 | 0.36191 | 0.0 | 1.20 Other | | 0.06274 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138822 ave 138822 max 138822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138822 Ave neighs/atom = 69.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.570048762634, Press = -2.43143785643979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8076.0551 -8076.0551 -8158.1682 -8158.1682 317.7865 317.7865 23334.003 23334.003 2957.561 2957.561 40000 -8082.2989 -8082.2989 -8161.3576 -8161.3576 305.96539 305.96539 23397.345 23397.345 -1644.895 -1644.895 Loop time of 30.1192 on 1 procs for 1000 steps with 2000 atoms Performance: 2.869 ns/day, 8.366 hours/ns, 33.201 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.721 | 29.721 | 29.721 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052623 | 0.052623 | 0.052623 | 0.0 | 0.17 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.33136 | 0.33136 | 0.33136 | 0.0 | 1.10 Other | | 0.01456 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139157 ave 139157 max 139157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139157 Ave neighs/atom = 69.5785 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.544407389942, Press = -4.51593675425128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8082.2989 -8082.2989 -8161.3576 -8161.3576 305.96539 305.96539 23397.345 23397.345 -1644.895 -1644.895 41000 -8077.7341 -8077.7341 -8158.2721 -8158.2721 311.69056 311.69056 23395.658 23395.658 -1102.8234 -1102.8234 Loop time of 29.3392 on 1 procs for 1000 steps with 2000 atoms Performance: 2.945 ns/day, 8.150 hours/ns, 34.084 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.872 | 28.872 | 28.872 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13279 | 0.13279 | 0.13279 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29243 | 0.29243 | 0.29243 | 0.0 | 1.00 Other | | 0.04246 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138603 ave 138603 max 138603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138603 Ave neighs/atom = 69.3015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.511706005158, Press = -0.140515735217617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8077.7341 -8077.7341 -8158.2721 -8158.2721 311.69056 311.69056 23395.658 23395.658 -1102.8234 -1102.8234 42000 -8083.735 -8083.735 -8161.6291 -8161.6291 301.45848 301.45848 23352.101 23352.101 1300.7118 1300.7118 Loop time of 28.4299 on 1 procs for 1000 steps with 2000 atoms Performance: 3.039 ns/day, 7.897 hours/ns, 35.174 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.072 | 28.072 | 28.072 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1629 | 0.1629 | 0.1629 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18001 | 0.18001 | 0.18001 | 0.0 | 0.63 Other | | 0.01493 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138763 ave 138763 max 138763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138763 Ave neighs/atom = 69.3815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.460759085074, Press = -1.08492284851583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8083.735 -8083.735 -8161.6291 -8161.6291 301.45848 301.45848 23352.101 23352.101 1300.7118 1300.7118 43000 -8076.8113 -8076.8113 -8159.5392 -8159.5392 320.16576 320.16576 23373.805 23373.805 354.39355 354.39355 Loop time of 28.8868 on 1 procs for 1000 steps with 2000 atoms Performance: 2.991 ns/day, 8.024 hours/ns, 34.618 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.435 | 28.435 | 28.435 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071905 | 0.071905 | 0.071905 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.33719 | 0.33719 | 0.33719 | 0.0 | 1.17 Other | | 0.04255 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138928 ave 138928 max 138928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138928 Ave neighs/atom = 69.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.464555556822, Press = -3.54281604737974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8076.8113 -8076.8113 -8159.5392 -8159.5392 320.16576 320.16576 23373.805 23373.805 354.39355 354.39355 44000 -8081.029 -8081.029 -8160.7069 -8160.7069 308.36163 308.36163 23390.062 23390.062 -1176.2933 -1176.2933 Loop time of 29.6184 on 1 procs for 1000 steps with 2000 atoms Performance: 2.917 ns/day, 8.227 hours/ns, 33.763 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.202 | 29.202 | 29.202 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14241 | 0.14241 | 0.14241 | 0.0 | 0.48 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.26105 | 0.26105 | 0.26105 | 0.0 | 0.88 Other | | 0.01253 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138746 ave 138746 max 138746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138746 Ave neighs/atom = 69.373 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.417061601612, Press = -0.675287623476869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8081.029 -8081.029 -8160.7069 -8160.7069 308.36163 308.36163 23390.062 23390.062 -1176.2933 -1176.2933 45000 -8077.2631 -8077.2631 -8158.3804 -8158.3804 313.93246 313.93246 23346.134 23346.134 2126.8654 2126.8654 Loop time of 29.7875 on 1 procs for 1000 steps with 2000 atoms Performance: 2.901 ns/day, 8.274 hours/ns, 33.571 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.211 | 29.211 | 29.211 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11238 | 0.11238 | 0.11238 | 0.0 | 0.38 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.45114 | 0.45114 | 0.45114 | 0.0 | 1.51 Other | | 0.01249 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138693 ave 138693 max 138693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138693 Ave neighs/atom = 69.3465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.406628753219, Press = -0.427916645873606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8077.2631 -8077.2631 -8158.3804 -8158.3804 313.93246 313.93246 23346.134 23346.134 2126.8654 2126.8654 46000 -8080.4289 -8080.4289 -8158.751 -8158.751 303.11461 303.11461 23366.327 23366.327 324.73834 324.73834 Loop time of 28.981 on 1 procs for 1000 steps with 2000 atoms Performance: 2.981 ns/day, 8.050 hours/ns, 34.505 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.503 | 28.503 | 28.503 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11258 | 0.11258 | 0.11258 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30257 | 0.30257 | 0.30257 | 0.0 | 1.04 Other | | 0.06275 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139022 ave 139022 max 139022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139022 Ave neighs/atom = 69.511 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.408436326806, Press = -3.9125554861643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8080.4289 -8080.4289 -8158.751 -8158.751 303.11461 303.11461 23366.327 23366.327 324.73834 324.73834 47000 -8077.1908 -8077.1908 -8158.6133 -8158.6133 315.11352 315.11352 23455.528 23455.528 -5162.6261 -5162.6261 Loop time of 29.9658 on 1 procs for 1000 steps with 2000 atoms Performance: 2.883 ns/day, 8.324 hours/ns, 33.371 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.491 | 29.491 | 29.491 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052407 | 0.052407 | 0.052407 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40945 | 0.40945 | 0.40945 | 0.0 | 1.37 Other | | 0.01256 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138928 ave 138928 max 138928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138928 Ave neighs/atom = 69.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.411814524535, Press = -1.46102809805154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8077.1908 -8077.1908 -8158.6133 -8158.6133 315.11352 315.11352 23455.528 23455.528 -5162.6261 -5162.6261 48000 -8082.3447 -8082.3447 -8162.8905 -8162.8905 311.72087 311.72087 23365.07 23365.07 330.29535 330.29535 Loop time of 27.5467 on 1 procs for 1000 steps with 2000 atoms Performance: 3.136 ns/day, 7.652 hours/ns, 36.302 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.04 | 27.04 | 27.04 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082842 | 0.082842 | 0.082842 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.41087 | 0.41087 | 0.41087 | 0.0 | 1.49 Other | | 0.01264 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138323 ave 138323 max 138323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138323 Ave neighs/atom = 69.1615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.380021399592, Press = -0.208933577148878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8082.3447 -8082.3447 -8162.8905 -8162.8905 311.72087 311.72087 23365.07 23365.07 330.29535 330.29535 49000 -8077.2773 -8077.2773 -8158.3776 -8158.3776 313.86632 313.86632 23350.028 23350.028 1770.3803 1770.3803 Loop time of 26.5092 on 1 procs for 1000 steps with 2000 atoms Performance: 3.259 ns/day, 7.364 hours/ns, 37.723 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.244 | 26.244 | 26.244 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052259 | 0.052259 | 0.052259 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20056 | 0.20056 | 0.20056 | 0.0 | 0.76 Other | | 0.0124 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138822 ave 138822 max 138822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138822 Ave neighs/atom = 69.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.373006408925, Press = -1.1462636299044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8077.2773 -8077.2773 -8158.3776 -8158.3776 313.86632 313.86632 23350.028 23350.028 1770.3803 1770.3803 50000 -8081.0183 -8081.0183 -8160.1462 -8160.1462 306.23293 306.23293 23394.174 23394.174 -1346.0714 -1346.0714 Loop time of 25.3323 on 1 procs for 1000 steps with 2000 atoms Performance: 3.411 ns/day, 7.037 hours/ns, 39.475 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.973 | 24.973 | 24.973 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091976 | 0.091976 | 0.091976 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25505 | 0.25505 | 0.25505 | 0.0 | 1.01 Other | | 0.01259 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139125 ave 139125 max 139125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139125 Ave neighs/atom = 69.5625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.353472333687, Press = -2.90879224718386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8081.0183 -8081.0183 -8160.1462 -8160.1462 306.23293 306.23293 23394.174 23394.174 -1346.0714 -1346.0714 51000 -8079.746 -8079.746 -8161.3581 -8161.3581 315.84713 315.84713 23385.847 23385.847 -1279.1826 -1279.1826 Loop time of 24.6157 on 1 procs for 1000 steps with 2000 atoms Performance: 3.510 ns/day, 6.838 hours/ns, 40.624 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.141 | 24.141 | 24.141 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11212 | 0.11212 | 0.11212 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31059 | 0.31059 | 0.31059 | 0.0 | 1.26 Other | | 0.05227 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138567 ave 138567 max 138567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138567 Ave neighs/atom = 69.2835 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.392876195782, Press = -1.01177085484502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8079.746 -8079.746 -8161.3581 -8161.3581 315.84713 315.84713 23385.847 23385.847 -1279.1826 -1279.1826 52000 -8079.7315 -8079.7315 -8159.4646 -8159.4646 308.57565 308.57565 23356.059 23356.059 1020.5931 1020.5931 Loop time of 24.8135 on 1 procs for 1000 steps with 2000 atoms Performance: 3.482 ns/day, 6.893 hours/ns, 40.301 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.436 | 24.436 | 24.436 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092198 | 0.092198 | 0.092198 | 0.0 | 0.37 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.23234 | 0.23234 | 0.23234 | 0.0 | 0.94 Other | | 0.05256 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138791 ave 138791 max 138791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138791 Ave neighs/atom = 69.3955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.457230128884, Press = -0.684397669047276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8079.7315 -8079.7315 -8159.4646 -8159.4646 308.57565 308.57565 23356.059 23356.059 1020.5931 1020.5931 53000 -8076.5778 -8076.5778 -8158.2925 -8158.2925 316.24441 316.24441 23371.155 23371.155 629.15105 629.15105 Loop time of 25.0219 on 1 procs for 1000 steps with 2000 atoms Performance: 3.453 ns/day, 6.951 hours/ns, 39.965 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.667 | 24.667 | 24.667 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13171 | 0.13171 | 0.13171 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17052 | 0.17052 | 0.17052 | 0.0 | 0.68 Other | | 0.05251 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139123 ave 139123 max 139123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139123 Ave neighs/atom = 69.5615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.504282169994, Press = -1.66802959574776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8076.5778 -8076.5778 -8158.2925 -8158.2925 316.24441 316.24441 23371.155 23371.155 629.15105 629.15105 54000 -8080.9052 -8080.9052 -8160.4238 -8160.4238 307.74512 307.74512 23388.652 23388.652 -1043.7835 -1043.7835 Loop time of 24.7296 on 1 procs for 1000 steps with 2000 atoms Performance: 3.494 ns/day, 6.869 hours/ns, 40.437 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.373 | 24.373 | 24.373 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092041 | 0.092041 | 0.092041 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23245 | 0.23245 | 0.23245 | 0.0 | 0.94 Other | | 0.03234 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138916 ave 138916 max 138916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138916 Ave neighs/atom = 69.458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.515980994191, Press = -1.22041933277393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8080.9052 -8080.9052 -8160.4238 -8160.4238 307.74512 307.74512 23388.652 23388.652 -1043.7835 -1043.7835 55000 -8077.5449 -8077.5449 -8158.2045 -8158.2045 312.16102 312.16102 23378.63 23378.63 -205.05808 -205.05808 Loop time of 24.1819 on 1 procs for 1000 steps with 2000 atoms Performance: 3.573 ns/day, 6.717 hours/ns, 41.353 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.847 | 23.847 | 23.847 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13209 | 0.13209 | 0.13209 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19056 | 0.19056 | 0.19056 | 0.0 | 0.79 Other | | 0.01241 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138564 ave 138564 max 138564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138564 Ave neighs/atom = 69.282 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.502435317823, Press = 0.023885556092295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8077.5449 -8077.5449 -8158.2045 -8158.2045 312.16102 312.16102 23378.63 23378.63 -205.05808 -205.05808 56000 -8079.0325 -8079.0325 -8162.1631 -8162.1631 321.72431 321.72431 23314.47 23314.47 4177.5343 4177.5343 Loop time of 24.093 on 1 procs for 1000 steps with 2000 atoms Performance: 3.586 ns/day, 6.692 hours/ns, 41.506 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.778 | 23.778 | 23.778 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051861 | 0.051861 | 0.051861 | 0.0 | 0.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25067 | 0.25067 | 0.25067 | 0.0 | 1.04 Other | | 0.01242 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138899 ave 138899 max 138899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138899 Ave neighs/atom = 69.4495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.486506268204, Press = -1.70394436902645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8079.0325 -8079.0325 -8162.1631 -8162.1631 321.72431 321.72431 23314.47 23314.47 4177.5343 4177.5343 57000 -8077.0834 -8077.0834 -8158.3827 -8158.3827 314.63666 314.63666 23399.965 23399.965 -1754.8735 -1754.8735 Loop time of 23.949 on 1 procs for 1000 steps with 2000 atoms Performance: 3.608 ns/day, 6.653 hours/ns, 41.755 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.653 | 23.653 | 23.653 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052058 | 0.052058 | 0.052058 | 0.0 | 0.22 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23107 | 0.23107 | 0.23107 | 0.0 | 0.96 Other | | 0.01258 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139091 ave 139091 max 139091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139091 Ave neighs/atom = 69.5455 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.494525232529, Press = -2.41982461756122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8077.0834 -8077.0834 -8158.3827 -8158.3827 314.63666 314.63666 23399.965 23399.965 -1754.8735 -1754.8735 58000 -8078.6838 -8078.6838 -8158.6718 -8158.6718 309.56168 309.56168 23393.236 23393.236 -1143.223 -1143.223 Loop time of 24.2563 on 1 procs for 1000 steps with 2000 atoms Performance: 3.562 ns/day, 6.738 hours/ns, 41.226 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.96 | 23.96 | 23.96 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071907 | 0.071907 | 0.071907 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19161 | 0.19161 | 0.19161 | 0.0 | 0.79 Other | | 0.03234 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138769 ave 138769 max 138769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138769 Ave neighs/atom = 69.3845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.565876220421, Press = -0.114444045508093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8078.6838 -8078.6838 -8158.6718 -8158.6718 309.56168 309.56168 23393.236 23393.236 -1143.223 -1143.223 59000 -8079.9903 -8079.9903 -8160.8461 -8160.8461 312.91997 312.91997 23361.971 23361.971 883.33601 883.33601 Loop time of 24.4133 on 1 procs for 1000 steps with 2000 atoms Performance: 3.539 ns/day, 6.781 hours/ns, 40.961 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.138 | 24.138 | 24.138 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071985 | 0.071985 | 0.071985 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17112 | 0.17112 | 0.17112 | 0.0 | 0.70 Other | | 0.03241 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138766 ave 138766 max 138766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138766 Ave neighs/atom = 69.383 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.567962075693, Press = -0.883082590541321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8079.9903 -8079.9903 -8160.8461 -8160.8461 312.91997 312.91997 23361.971 23361.971 883.33601 883.33601 60000 -8080.162 -8080.162 -8161.854 -8161.854 316.15639 316.15639 23380.037 23380.037 -587.37626 -587.37626 Loop time of 23.6089 on 1 procs for 1000 steps with 2000 atoms Performance: 3.660 ns/day, 6.558 hours/ns, 42.357 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.199 | 23.199 | 23.199 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11212 | 0.11212 | 0.11212 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26541 | 0.26541 | 0.26541 | 0.0 | 1.12 Other | | 0.03253 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138930 ave 138930 max 138930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138930 Ave neighs/atom = 69.465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.579259003513, Press = -2.24077300542388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8080.162 -8080.162 -8161.854 -8161.854 316.15639 316.15639 23380.037 23380.037 -587.37626 -587.37626 61000 -8078.4757 -8078.4757 -8160.9748 -8160.9748 319.28023 319.28023 23448.956 23448.956 -5156.2413 -5156.2413 Loop time of 21.9177 on 1 procs for 1000 steps with 2000 atoms Performance: 3.942 ns/day, 6.088 hours/ns, 45.625 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.573 | 21.573 | 21.573 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031959 | 0.031959 | 0.031959 | 0.0 | 0.15 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28069 | 0.28069 | 0.28069 | 0.0 | 1.28 Other | | 0.03237 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138655 ave 138655 max 138655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138655 Ave neighs/atom = 69.3275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.52773753262, Press = 0.163032511432263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8078.4757 -8078.4757 -8160.9748 -8160.9748 319.28023 319.28023 23448.956 23448.956 -5156.2413 -5156.2413 62000 -8077.1948 -8077.1948 -8158.5037 -8158.5037 314.6741 314.6741 23344.725 23344.725 2364.9154 2364.9154 Loop time of 23.038 on 1 procs for 1000 steps with 2000 atoms Performance: 3.750 ns/day, 6.399 hours/ns, 43.407 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.68 | 22.68 | 22.68 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092069 | 0.092069 | 0.092069 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23333 | 0.23333 | 0.23333 | 0.0 | 1.01 Other | | 0.0325 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138349 ave 138349 max 138349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138349 Ave neighs/atom = 69.1745 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.556696767444, Press = 0.0195096801044086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8077.1948 -8077.1948 -8158.5037 -8158.5037 314.6741 314.6741 23344.725 23344.725 2364.9154 2364.9154 63000 -8075.0594 -8075.0594 -8159.0086 -8159.0086 324.89195 324.89195 23364 23364 1031.941 1031.941 Loop time of 22.8115 on 1 procs for 1000 steps with 2000 atoms Performance: 3.788 ns/day, 6.337 hours/ns, 43.837 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.461 | 22.461 | 22.461 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13217 | 0.13217 | 0.13217 | 0.0 | 0.58 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.20547 | 0.20547 | 0.20547 | 0.0 | 0.90 Other | | 0.01258 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139166 ave 139166 max 139166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139166 Ave neighs/atom = 69.583 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.550281659487, Press = -1.82640603182773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8075.0594 -8075.0594 -8159.0086 -8159.0086 324.89195 324.89195 23364 23364 1031.941 1031.941 64000 -8079.3734 -8079.3734 -8158.5386 -8158.5386 306.37754 306.37754 23404.156 23404.156 -1835.6811 -1835.6811 Loop time of 21.6903 on 1 procs for 1000 steps with 2000 atoms Performance: 3.983 ns/day, 6.025 hours/ns, 46.104 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.475 | 21.475 | 21.475 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051764 | 0.051764 | 0.051764 | 0.0 | 0.24 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15074 | 0.15074 | 0.15074 | 0.0 | 0.69 Other | | 0.01248 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138792 ave 138792 max 138792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138792 Ave neighs/atom = 69.396 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.576208430125, Press = -1.09589625094037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8079.3734 -8079.3734 -8158.5386 -8158.5386 306.37754 306.37754 23404.156 23404.156 -1835.6811 -1835.6811 65000 -8076.5198 -8076.5198 -8158.3978 -8158.3978 316.87654 316.87654 23368.581 23368.581 661.44449 661.44449 Loop time of 22.8829 on 1 procs for 1000 steps with 2000 atoms Performance: 3.776 ns/day, 6.356 hours/ns, 43.701 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.531 | 22.531 | 22.531 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092221 | 0.092221 | 0.092221 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24749 | 0.24749 | 0.24749 | 0.0 | 1.08 Other | | 0.01242 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138749 ave 138749 max 138749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138749 Ave neighs/atom = 69.3745 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.587729163427, Press = 0.145186827550724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8076.5198 -8076.5198 -8158.3978 -8158.3978 316.87654 316.87654 23368.581 23368.581 661.44449 661.44449 66000 -8079.0036 -8079.0036 -8159.8793 -8159.8793 312.99738 312.99738 23343.181 23343.181 2259.946 2259.946 Loop time of 22.1801 on 1 procs for 1000 steps with 2000 atoms Performance: 3.895 ns/day, 6.161 hours/ns, 45.085 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.905 | 21.905 | 21.905 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07158 | 0.07158 | 0.07158 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19115 | 0.19115 | 0.19115 | 0.0 | 0.86 Other | | 0.0125 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138918 ave 138918 max 138918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138918 Ave neighs/atom = 69.459 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.630404436989, Press = -2.15917339099098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8079.0036 -8079.0036 -8159.8793 -8159.8793 312.99738 312.99738 23343.181 23343.181 2259.946 2259.946 67000 -8074.1636 -8074.1636 -8156.7594 -8156.7594 319.65428 319.65428 23445.813 23445.813 -4178.4831 -4178.4831 Loop time of 20.8802 on 1 procs for 1000 steps with 2000 atoms Performance: 4.138 ns/day, 5.800 hours/ns, 47.892 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.605 | 20.605 | 20.605 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07184 | 0.07184 | 0.07184 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19082 | 0.19082 | 0.19082 | 0.0 | 0.91 Other | | 0.01234 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138962 ave 138962 max 138962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138962 Ave neighs/atom = 69.481 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.668643779569, Press = -1.48579114672695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8074.1636 -8074.1636 -8156.7594 -8156.7594 319.65428 319.65428 23445.813 23445.813 -4178.4831 -4178.4831 68000 -8077.9184 -8077.9184 -8159.1553 -8159.1553 314.39522 314.39522 23369.011 23369.011 324.10677 324.10677 Loop time of 21.0183 on 1 procs for 1000 steps with 2000 atoms Performance: 4.111 ns/day, 5.838 hours/ns, 47.578 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.743 | 20.743 | 20.743 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091923 | 0.091923 | 0.091923 | 0.0 | 0.44 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.17103 | 0.17103 | 0.17103 | 0.0 | 0.81 Other | | 0.0124 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138451 ave 138451 max 138451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138451 Ave neighs/atom = 69.2255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.67925022069, Press = 0.117670711956255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8077.9184 -8077.9184 -8159.1553 -8159.1553 314.39522 314.39522 23369.011 23369.011 324.10677 324.10677 69000 -8075.9598 -8075.9598 -8157.4613 -8157.4613 315.41957 315.41957 23363.28 23363.28 1163.1991 1163.1991 Loop time of 21.3601 on 1 procs for 1000 steps with 2000 atoms Performance: 4.045 ns/day, 5.933 hours/ns, 46.816 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.045 | 21.045 | 21.045 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072161 | 0.072161 | 0.072161 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23029 | 0.23029 | 0.23029 | 0.0 | 1.08 Other | | 0.01252 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138928 ave 138928 max 138928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138928 Ave neighs/atom = 69.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.646442711073, Press = -1.11852315043671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8075.9598 -8075.9598 -8157.4613 -8157.4613 315.41957 315.41957 23363.28 23363.28 1163.1991 1163.1991 70000 -8078.3487 -8078.3487 -8160.963 -8160.963 319.72592 319.72592 23394.288 23394.288 -1332.3964 -1332.3964 Loop time of 20.9557 on 1 procs for 1000 steps with 2000 atoms Performance: 4.123 ns/day, 5.821 hours/ns, 47.720 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.515 | 20.515 | 20.515 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05187 | 0.05187 | 0.05187 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3568 | 0.3568 | 0.3568 | 0.0 | 1.70 Other | | 0.03243 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139013 ave 139013 max 139013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139013 Ave neighs/atom = 69.5065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.645534290678, Press = -0.923955347683677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8078.3487 -8078.3487 -8160.963 -8160.963 319.72592 319.72592 23394.288 23394.288 -1332.3964 -1332.3964 71000 -8078.2995 -8078.2995 -8158.1524 -8158.1524 309.03923 309.03923 23387.159 23387.159 -419.98125 -419.98125 Loop time of 21.2384 on 1 procs for 1000 steps with 2000 atoms Performance: 4.068 ns/day, 5.900 hours/ns, 47.084 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.873 | 20.873 | 20.873 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07182 | 0.07182 | 0.07182 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28065 | 0.28065 | 0.28065 | 0.0 | 1.32 Other | | 0.01249 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138622 ave 138622 max 138622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138622 Ave neighs/atom = 69.311 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.676179190936, Press = -0.718441376625122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8078.2995 -8078.2995 -8158.1524 -8158.1524 309.03923 309.03923 23387.159 23387.159 -419.98125 -419.98125 72000 -8078.0629 -8078.0629 -8158.985 -8158.985 313.17686 313.17686 23372.885 23372.885 331.50058 331.50058 Loop time of 21.834 on 1 procs for 1000 steps with 2000 atoms Performance: 3.957 ns/day, 6.065 hours/ns, 45.800 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.378 | 21.378 | 21.378 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21224 | 0.21224 | 0.21224 | 0.0 | 0.97 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23121 | 0.23121 | 0.23121 | 0.0 | 1.06 Other | | 0.01237 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138872 ave 138872 max 138872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138872 Ave neighs/atom = 69.436 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.68582300336, Press = -1.00883388056275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8078.0629 -8078.0629 -8158.985 -8158.985 313.17686 313.17686 23372.885 23372.885 331.50058 331.50058 73000 -8082.3772 -8082.3772 -8161.9443 -8161.9443 307.93299 307.93299 23381.982 23381.982 -527.74093 -527.74093 Loop time of 21.8022 on 1 procs for 1000 steps with 2000 atoms Performance: 3.963 ns/day, 6.056 hours/ns, 45.867 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.507 | 21.507 | 21.507 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051511 | 0.051511 | 0.051511 | 0.0 | 0.24 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.1909 | 0.1909 | 0.1909 | 0.0 | 0.88 Other | | 0.05241 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138794 ave 138794 max 138794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138794 Ave neighs/atom = 69.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.648577713159, Press = -0.986620167921356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8082.3772 -8082.3772 -8161.9443 -8161.9443 307.93299 307.93299 23381.982 23381.982 -527.74093 -527.74093 74000 -8076.1454 -8076.1454 -8157.334 -8157.334 314.20812 314.20812 23387.835 23387.835 -721.28668 -721.28668 Loop time of 21.4261 on 1 procs for 1000 steps with 2000 atoms Performance: 4.032 ns/day, 5.952 hours/ns, 46.672 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.138 | 21.138 | 21.138 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091912 | 0.091912 | 0.091912 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1835 | 0.1835 | 0.1835 | 0.0 | 0.86 Other | | 0.01241 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138725 ave 138725 max 138725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138725 Ave neighs/atom = 69.3625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.647089061227, Press = -0.312599228288971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8076.1454 -8076.1454 -8157.334 -8157.334 314.20812 314.20812 23387.835 23387.835 -721.28668 -721.28668 75000 -8080.6186 -8080.6186 -8160.0087 -8160.0087 307.24775 307.24775 23343.44 23343.44 2182.7371 2182.7371 Loop time of 21.3095 on 1 procs for 1000 steps with 2000 atoms Performance: 4.055 ns/day, 5.919 hours/ns, 46.927 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.005 | 21.005 | 21.005 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071913 | 0.071913 | 0.071913 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17035 | 0.17035 | 0.17035 | 0.0 | 0.80 Other | | 0.06244 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138791 ave 138791 max 138791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138791 Ave neighs/atom = 69.3955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.661774073442, Press = -0.0666657226196795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8080.6186 -8080.6186 -8160.0087 -8160.0087 307.24775 307.24775 23343.44 23343.44 2182.7371 2182.7371 76000 -8079.0407 -8079.0407 -8158.8571 -8158.8571 308.89785 308.89785 23366.317 23366.317 580.68808 580.68808 Loop time of 22.3678 on 1 procs for 1000 steps with 2000 atoms Performance: 3.863 ns/day, 6.213 hours/ns, 44.707 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.078 | 22.078 | 22.078 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086659 | 0.086659 | 0.086659 | 0.0 | 0.39 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15098 | 0.15098 | 0.15098 | 0.0 | 0.67 Other | | 0.05235 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138951 ave 138951 max 138951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138951 Ave neighs/atom = 69.4755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.670153577322, Press = -1.92719281645999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8079.0407 -8079.0407 -8158.8571 -8158.8571 308.89785 308.89785 23366.317 23366.317 580.68808 580.68808 77000 -8077.4235 -8077.4235 -8159.6446 -8159.6446 318.2043 318.2043 23418.474 23418.474 -2655.6351 -2655.6351 Loop time of 21.2183 on 1 procs for 1000 steps with 2000 atoms Performance: 4.072 ns/day, 5.894 hours/ns, 47.129 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.792 | 20.792 | 20.792 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041798 | 0.041798 | 0.041798 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33129 | 0.33129 | 0.33129 | 0.0 | 1.56 Other | | 0.05272 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138922 ave 138922 max 138922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138922 Ave neighs/atom = 69.461 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.660280608792, Press = -0.919441948040045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8077.4235 -8077.4235 -8159.6446 -8159.6446 318.2043 318.2043 23418.474 23418.474 -2655.6351 -2655.6351 78000 -8079.8742 -8079.8742 -8161.6173 -8161.6173 316.35432 316.35432 23370.196 23370.196 332.46386 332.46386 Loop time of 20.9439 on 1 procs for 1000 steps with 2000 atoms Performance: 4.125 ns/day, 5.818 hours/ns, 47.747 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.609 | 20.609 | 20.609 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071958 | 0.071958 | 0.071958 | 0.0 | 0.34 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.25054 | 0.25054 | 0.25054 | 0.0 | 1.20 Other | | 0.01248 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138529 ave 138529 max 138529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138529 Ave neighs/atom = 69.2645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.658760429216, Press = -0.384526798751023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8079.8742 -8079.8742 -8161.6173 -8161.6173 316.35432 316.35432 23370.196 23370.196 332.46386 332.46386 79000 -8077.9481 -8077.9481 -8159.3262 -8159.3262 314.94168 314.94168 23364.104 23364.104 948.88 948.88 Loop time of 21.5958 on 1 procs for 1000 steps with 2000 atoms Performance: 4.001 ns/day, 5.999 hours/ns, 46.305 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.207 | 21.207 | 21.207 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11206 | 0.11206 | 0.11206 | 0.0 | 0.52 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.26408 | 0.26408 | 0.26408 | 0.0 | 1.22 Other | | 0.0125 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138803 ave 138803 max 138803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138803 Ave neighs/atom = 69.4015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.658130100966, Press = -0.61293714433604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8077.9481 -8077.9481 -8159.3262 -8159.3262 314.94168 314.94168 23364.104 23364.104 948.88 948.88 80000 -8079.4196 -8079.4196 -8160.3224 -8160.3224 313.10223 313.10223 23386.995 23386.995 -628.52139 -628.52139 Loop time of 22.4258 on 1 procs for 1000 steps with 2000 atoms Performance: 3.853 ns/day, 6.229 hours/ns, 44.591 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.092 | 22.092 | 22.092 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071483 | 0.071483 | 0.071483 | 0.0 | 0.32 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.2301 | 0.2301 | 0.2301 | 0.0 | 1.03 Other | | 0.03234 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138894 ave 138894 max 138894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138894 Ave neighs/atom = 69.447 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.628621071683, Press = -0.878740224433283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8079.4196 -8079.4196 -8160.3224 -8160.3224 313.10223 313.10223 23386.995 23386.995 -628.52139 -628.52139 81000 -8079.9165 -8079.9165 -8160.1462 -8160.1462 310.49692 310.49692 23385.02 23385.02 -872.20217 -872.20217 Loop time of 21.1857 on 1 procs for 1000 steps with 2000 atoms Performance: 4.078 ns/day, 5.885 hours/ns, 47.202 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.89 | 20.89 | 20.89 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051455 | 0.051455 | 0.051455 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21145 | 0.21145 | 0.21145 | 0.0 | 1.00 Other | | 0.03244 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138683 ave 138683 max 138683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138683 Ave neighs/atom = 69.3415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.638767870563, Press = 0.00937831262057964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8079.9165 -8079.9165 -8160.1462 -8160.1462 310.49692 310.49692 23385.02 23385.02 -872.20217 -872.20217 82000 -8074.6783 -8074.6783 -8157.3317 -8157.3317 319.877 319.877 23329.273 23329.273 3458.8202 3458.8202 Loop time of 21.2232 on 1 procs for 1000 steps with 2000 atoms Performance: 4.071 ns/day, 5.895 hours/ns, 47.118 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.868 | 20.868 | 20.868 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11194 | 0.11194 | 0.11194 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21113 | 0.21113 | 0.21113 | 0.0 | 0.99 Other | | 0.03244 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138732 ave 138732 max 138732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138732 Ave neighs/atom = 69.366 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.673048443959, Press = -0.867864213255052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8074.6783 -8074.6783 -8157.3317 -8157.3317 319.877 319.877 23329.273 23329.273 3458.8202 3458.8202 83000 -8078.7448 -8078.7448 -8158.8159 -8158.8159 309.88327 309.88327 23402.801 23402.801 -1980.8728 -1980.8728 Loop time of 21.5188 on 1 procs for 1000 steps with 2000 atoms Performance: 4.015 ns/day, 5.977 hours/ns, 46.471 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.294 | 21.294 | 21.294 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032411 | 0.032411 | 0.032411 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18004 | 0.18004 | 0.18004 | 0.0 | 0.84 Other | | 0.01247 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139048 ave 139048 max 139048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139048 Ave neighs/atom = 69.524 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.714025473284, Press = -1.82452137813963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8078.7448 -8078.7448 -8158.8159 -8158.8159 309.88327 309.88327 23402.801 23402.801 -1980.8728 -1980.8728 84000 -8074.6472 -8074.6472 -8156.6227 -8156.6227 317.25346 317.25346 23409.812 23409.812 -1771.6539 -1771.6539 Loop time of 20.9275 on 1 procs for 1000 steps with 2000 atoms Performance: 4.129 ns/day, 5.813 hours/ns, 47.784 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.617 | 20.617 | 20.617 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052161 | 0.052161 | 0.052161 | 0.0 | 0.25 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.23057 | 0.23057 | 0.23057 | 0.0 | 1.10 Other | | 0.02759 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138608 ave 138608 max 138608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138608 Ave neighs/atom = 69.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.733094343457, Press = -0.0731520186180276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8074.6472 -8074.6472 -8156.6227 -8156.6227 317.25346 317.25346 23409.812 23409.812 -1771.6539 -1771.6539 85000 -8077.8329 -8077.8329 -8159.7814 -8159.7814 317.14906 317.14906 23365.154 23365.154 648.25043 648.25043 Loop time of 21.0839 on 1 procs for 1000 steps with 2000 atoms Performance: 4.098 ns/day, 5.857 hours/ns, 47.430 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.759 | 20.759 | 20.759 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071607 | 0.071607 | 0.071607 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24108 | 0.24108 | 0.24108 | 0.0 | 1.14 Other | | 0.01257 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138660 ave 138660 max 138660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138660 Ave neighs/atom = 69.33 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.72203062522, Press = -0.23391863775721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8077.8329 -8077.8329 -8159.7814 -8159.7814 317.14906 317.14906 23365.154 23365.154 648.25043 648.25043 86000 -8077.4526 -8077.4526 -8158.6889 -8158.6889 314.39275 314.39275 23383.404 23383.404 -272.07934 -272.07934 Loop time of 21.8605 on 1 procs for 1000 steps with 2000 atoms Performance: 3.952 ns/day, 6.072 hours/ns, 45.745 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.624 | 21.624 | 21.624 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093042 | 0.093042 | 0.093042 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13072 | 0.13072 | 0.13072 | 0.0 | 0.60 Other | | 0.01234 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138843 ave 138843 max 138843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138843 Ave neighs/atom = 69.4215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.702170183675, Press = -1.11228531106926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8077.4526 -8077.4526 -8158.6889 -8158.6889 314.39275 314.39275 23383.404 23383.404 -272.07934 -272.07934 87000 -8078.4134 -8078.4134 -8161.1918 -8161.1918 320.36087 320.36087 23413.192 23413.192 -2863.9417 -2863.9417 Loop time of 22.4506 on 1 procs for 1000 steps with 2000 atoms Performance: 3.848 ns/day, 6.236 hours/ns, 44.542 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.025 | 22.025 | 22.025 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18223 | 0.18223 | 0.18223 | 0.0 | 0.81 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23083 | 0.23083 | 0.23083 | 0.0 | 1.03 Other | | 0.0124 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138823 ave 138823 max 138823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138823 Ave neighs/atom = 69.4115 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.686180144444, Press = -0.0420513478326377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8078.4134 -8078.4134 -8161.1918 -8161.1918 320.36087 320.36087 23413.192 23413.192 -2863.9417 -2863.9417 88000 -8077.8926 -8077.8926 -8159.4741 -8159.4741 315.72872 315.72872 23337 23337 2631.4556 2631.4556 Loop time of 20.9338 on 1 procs for 1000 steps with 2000 atoms Performance: 4.127 ns/day, 5.815 hours/ns, 47.770 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.539 | 20.539 | 20.539 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091799 | 0.091799 | 0.091799 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25094 | 0.25094 | 0.25094 | 0.0 | 1.20 Other | | 0.05249 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138468 ave 138468 max 138468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138468 Ave neighs/atom = 69.234 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.694578213319, Press = 0.141686267328816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8077.8926 -8077.8926 -8159.4741 -8159.4741 315.72872 315.72872 23337 23337 2631.4556 2631.4556 89000 -8080.9133 -8080.9133 -8161.4221 -8161.4221 311.57729 311.57729 23354.414 23354.414 1119.6141 1119.6141 Loop time of 19.6137 on 1 procs for 1000 steps with 2000 atoms Performance: 4.405 ns/day, 5.448 hours/ns, 50.985 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.339 | 19.339 | 19.339 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071973 | 0.071973 | 0.071973 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17062 | 0.17062 | 0.17062 | 0.0 | 0.87 Other | | 0.03256 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139121 ave 139121 max 139121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139121 Ave neighs/atom = 69.5605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.673665378764, Press = -1.17154091959835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8080.9133 -8080.9133 -8161.4221 -8161.4221 311.57729 311.57729 23354.414 23354.414 1119.6141 1119.6141 90000 -8079.6238 -8079.6238 -8162.0856 -8162.0856 319.13561 319.13561 23405.592 23405.592 -1908.6005 -1908.6005 Loop time of 20.9082 on 1 procs for 1000 steps with 2000 atoms Performance: 4.132 ns/day, 5.808 hours/ns, 47.828 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.532 | 20.532 | 20.532 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11069 | 0.11069 | 0.11069 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23263 | 0.23263 | 0.23263 | 0.0 | 1.11 Other | | 0.0325 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138880 ave 138880 max 138880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138880 Ave neighs/atom = 69.44 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.693754531681, Press = -0.683259890918251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8079.6238 -8079.6238 -8162.0856 -8162.0856 319.13561 319.13561 23405.592 23405.592 -1908.6005 -1908.6005 91000 -8074.1235 -8074.1235 -8156.1262 -8156.1262 317.35884 317.35884 23373.039 23373.039 740.97275 740.97275 Loop time of 21.1986 on 1 procs for 1000 steps with 2000 atoms Performance: 4.076 ns/day, 5.889 hours/ns, 47.173 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.978 | 20.978 | 20.978 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031962 | 0.031962 | 0.031962 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15606 | 0.15606 | 0.15606 | 0.0 | 0.74 Other | | 0.03238 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138629 ave 138629 max 138629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138629 Ave neighs/atom = 69.3145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.719126695456, Press = -0.212537003312813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8074.1235 -8074.1235 -8156.1262 -8156.1262 317.35884 317.35884 23373.039 23373.039 740.97275 740.97275 92000 -8078.865 -8078.865 -8158.7858 -8158.7858 309.30163 309.30163 23366.072 23366.072 689.05488 689.05488 Loop time of 20.3088 on 1 procs for 1000 steps with 2000 atoms Performance: 4.254 ns/day, 5.641 hours/ns, 49.240 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.033 | 20.033 | 20.033 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051913 | 0.051913 | 0.051913 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21156 | 0.21156 | 0.21156 | 0.0 | 1.04 Other | | 0.01245 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139012 ave 139012 max 139012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139012 Ave neighs/atom = 69.506 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.753232720561, Press = -0.973947483364837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8078.865 -8078.865 -8158.7858 -8158.7858 309.30163 309.30163 23366.072 23366.072 689.05488 689.05488 93000 -8075.6107 -8075.6107 -8158.3549 -8158.3549 320.22897 320.22897 23393.191 23393.191 -797.07286 -797.07286 Loop time of 19.4592 on 1 procs for 1000 steps with 2000 atoms Performance: 4.440 ns/day, 5.405 hours/ns, 51.390 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.163 | 19.163 | 19.163 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091852 | 0.091852 | 0.091852 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19158 | 0.19158 | 0.19158 | 0.0 | 0.98 Other | | 0.01254 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138827 ave 138827 max 138827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138827 Ave neighs/atom = 69.4135 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.77048224937, Press = -0.592536031447768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8075.6107 -8075.6107 -8158.3549 -8158.3549 320.22897 320.22897 23393.191 23393.191 -797.07286 -797.07286 94000 -8077.6585 -8077.6585 -8157.7534 -8157.7534 309.97565 309.97565 23364.922 23364.922 963.50653 963.50653 Loop time of 17.9267 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.980 hours/ns, 55.783 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.612 | 17.612 | 17.612 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071724 | 0.071724 | 0.071724 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23081 | 0.23081 | 0.23081 | 0.0 | 1.29 Other | | 0.01249 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138723 ave 138723 max 138723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138723 Ave neighs/atom = 69.3615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.75579364082, Press = -1.00588934390908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8077.6585 -8077.6585 -8157.7534 -8157.7534 309.97565 309.97565 23364.922 23364.922 963.50653 963.50653 95000 -8082.8216 -8082.8216 -8160.9937 -8160.9937 302.53399 302.53399 23407.816 23407.816 -2059.7925 -2059.7925 Loop time of 17.8199 on 1 procs for 1000 steps with 2000 atoms Performance: 4.849 ns/day, 4.950 hours/ns, 56.117 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.515 | 17.515 | 17.515 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081469 | 0.081469 | 0.081469 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19141 | 0.19141 | 0.19141 | 0.0 | 1.07 Other | | 0.03242 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138837 ave 138837 max 138837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138837 Ave neighs/atom = 69.4185 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.738502265116, Press = -1.64168803367965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8082.8216 -8082.8216 -8160.9937 -8160.9937 302.53399 302.53399 23407.816 23407.816 -2059.7925 -2059.7925 96000 -8078.152 -8078.152 -8159.6799 -8159.6799 315.52131 315.52131 23405.202 23405.202 -1952.9773 -1952.9773 Loop time of 19.8248 on 1 procs for 1000 steps with 2000 atoms Performance: 4.358 ns/day, 5.507 hours/ns, 50.442 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.471 | 19.471 | 19.471 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089662 | 0.089662 | 0.089662 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23137 | 0.23137 | 0.23137 | 0.0 | 1.17 Other | | 0.03243 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138486 ave 138486 max 138486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138486 Ave neighs/atom = 69.243 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.740202328828, Press = 0.0685590623926874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8078.152 -8078.152 -8159.6799 -8159.6799 315.52131 315.52131 23405.202 23405.202 -1952.9773 -1952.9773 97000 -8076.3218 -8076.3218 -8159.2175 -8159.2175 320.81496 320.81496 23333.056 23333.056 2725.7498 2725.7498 Loop time of 20.106 on 1 procs for 1000 steps with 2000 atoms Performance: 4.297 ns/day, 5.585 hours/ns, 49.736 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.839 | 19.839 | 19.839 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053916 | 0.053916 | 0.053916 | 0.0 | 0.27 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.20098 | 0.20098 | 0.20098 | 0.0 | 1.00 Other | | 0.01241 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138681 ave 138681 max 138681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138681 Ave neighs/atom = 69.3405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.754160205833, Press = -0.544213450830895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8076.3218 -8076.3218 -8159.2175 -8159.2175 320.81496 320.81496 23333.056 23333.056 2725.7498 2725.7498 98000 -8079.816 -8079.816 -8159.5246 -8159.5246 308.48047 308.48047 23383.182 23383.182 -581.50103 -581.50103 Loop time of 17.6856 on 1 procs for 1000 steps with 2000 atoms Performance: 4.885 ns/day, 4.913 hours/ns, 56.543 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.365 | 17.365 | 17.365 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05158 | 0.05158 | 0.05158 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20012 | 0.20012 | 0.20012 | 0.0 | 1.13 Other | | 0.06904 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139047 ave 139047 max 139047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139047 Ave neighs/atom = 69.5235 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.783983919892, Press = -1.15633353322839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8079.816 -8079.816 -8159.5246 -8159.5246 308.48047 308.48047 23383.182 23383.182 -581.50103 -581.50103 99000 -8077.229 -8077.229 -8158.284 -8158.284 313.69131 313.69131 23394.122 23394.122 -1267.0461 -1267.0461 Loop time of 19.3141 on 1 procs for 1000 steps with 2000 atoms Performance: 4.473 ns/day, 5.365 hours/ns, 51.776 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.997 | 18.997 | 18.997 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051614 | 0.051614 | 0.051614 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23288 | 0.23288 | 0.23288 | 0.0 | 1.21 Other | | 0.03258 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138781 ave 138781 max 138781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138781 Ave neighs/atom = 69.3905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.781245378273, Press = -0.413476871139766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8077.229 -8077.229 -8158.284 -8158.284 313.69131 313.69131 23394.122 23394.122 -1267.0461 -1267.0461 100000 -8081.2078 -8081.2078 -8159.004 -8159.004 301.07921 301.07921 23366.929 23366.929 619.1402 619.1402 Loop time of 18.4572 on 1 procs for 1000 steps with 2000 atoms Performance: 4.681 ns/day, 5.127 hours/ns, 54.179 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.222 | 18.222 | 18.222 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051496 | 0.051496 | 0.051496 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17099 | 0.17099 | 0.17099 | 0.0 | 0.93 Other | | 0.01246 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138806 ave 138806 max 138806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138806 Ave neighs/atom = 69.403 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.764118831675, Press = -0.480496064785622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8081.2078 -8081.2078 -8159.004 -8159.004 301.07921 301.07921 23366.929 23366.929 619.1402 619.1402 101000 -8078.2598 -8078.2598 -8157.5743 -8157.5743 306.95539 306.95539 23378.864 23378.864 -363.45866 -363.45866 Loop time of 18.7815 on 1 procs for 1000 steps with 2000 atoms Performance: 4.600 ns/day, 5.217 hours/ns, 53.244 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.527 | 18.527 | 18.527 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11161 | 0.11161 | 0.11161 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1304 | 0.1304 | 0.1304 | 0.0 | 0.69 Other | | 0.01237 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138843 ave 138843 max 138843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138843 Ave neighs/atom = 69.4215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.746350916594, Press = -0.95051951911923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8078.2598 -8078.2598 -8157.5743 -8157.5743 306.95539 306.95539 23378.864 23378.864 -363.45866 -363.45866 102000 -8079.9584 -8079.9584 -8160.7744 -8160.7744 312.76601 312.76601 23418.768 23418.768 -2954.3653 -2954.3653 Loop time of 18.1451 on 1 procs for 1000 steps with 2000 atoms Performance: 4.762 ns/day, 5.040 hours/ns, 55.111 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.909 | 17.909 | 17.909 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051711 | 0.051711 | 0.051711 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13172 | 0.13172 | 0.13172 | 0.0 | 0.73 Other | | 0.05243 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138868 ave 138868 max 138868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138868 Ave neighs/atom = 69.434 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.745137964779, Press = -0.300947915244263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8079.9584 -8079.9584 -8160.7744 -8160.7744 312.76601 312.76601 23418.768 23418.768 -2954.3653 -2954.3653 103000 -8080.9565 -8080.9565 -8159.8264 -8159.8264 305.23443 305.23443 23337.131 23337.131 2647.1075 2647.1075 Loop time of 17.7765 on 1 procs for 1000 steps with 2000 atoms Performance: 4.860 ns/day, 4.938 hours/ns, 56.254 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.502 | 17.502 | 17.502 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051676 | 0.051676 | 0.051676 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21061 | 0.21061 | 0.21061 | 0.0 | 1.18 Other | | 0.01235 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138561 ave 138561 max 138561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138561 Ave neighs/atom = 69.2805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.745842706846, Press = 0.068485301725287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8080.9565 -8080.9565 -8159.8264 -8159.8264 305.23443 305.23443 23337.131 23337.131 2647.1075 2647.1075 104000 -8076.5339 -8076.5339 -8156.5605 -8156.5605 309.71109 309.71109 23379.559 23379.559 -28.186887 -28.186887 Loop time of 18.1817 on 1 procs for 1000 steps with 2000 atoms Performance: 4.752 ns/day, 5.050 hours/ns, 55.000 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.945 | 17.945 | 17.945 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091791 | 0.091791 | 0.091791 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13277 | 0.13277 | 0.13277 | 0.0 | 0.73 Other | | 0.01241 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139040 ave 139040 max 139040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139040 Ave neighs/atom = 69.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.728008540034, Press = -1.13166565713936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8076.5339 -8076.5339 -8156.5605 -8156.5605 309.71109 309.71109 23379.559 23379.559 -28.186887 -28.186887 105000 -8080.48 -8080.48 -8160.0904 -8160.0904 308.10054 308.10054 23390.353 23390.353 -918.80667 -918.80667 Loop time of 16.858 on 1 procs for 1000 steps with 2000 atoms Performance: 5.125 ns/day, 4.683 hours/ns, 59.319 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.593 | 16.593 | 16.593 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091564 | 0.091564 | 0.091564 | 0.0 | 0.54 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16131 | 0.16131 | 0.16131 | 0.0 | 0.96 Other | | 0.01247 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138971 ave 138971 max 138971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138971 Ave neighs/atom = 69.4855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.71986938531, Press = -0.505060023485784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8080.48 -8080.48 -8160.0904 -8160.0904 308.10054 308.10054 23390.353 23390.353 -918.80667 -918.80667 106000 -8075.6976 -8075.6976 -8156.2515 -8156.2515 311.75208 311.75208 23364.617 23364.617 910.91744 910.91744 Loop time of 17.0092 on 1 procs for 1000 steps with 2000 atoms Performance: 5.080 ns/day, 4.725 hours/ns, 58.792 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.683 | 16.683 | 16.683 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071895 | 0.071895 | 0.071895 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22163 | 0.22163 | 0.22163 | 0.0 | 1.30 Other | | 0.03235 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138608 ave 138608 max 138608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138608 Ave neighs/atom = 69.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.719869875259, Press = 0.00276316279222262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8075.6976 -8075.6976 -8156.2515 -8156.2515 311.75208 311.75208 23364.617 23364.617 910.91744 910.91744 107000 -8079.0681 -8079.0681 -8160.166 -8160.166 313.85712 313.85712 23353.349 23353.349 1569.7557 1569.7557 Loop time of 16.9378 on 1 procs for 1000 steps with 2000 atoms Performance: 5.101 ns/day, 4.705 hours/ns, 59.040 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.622 | 16.622 | 16.622 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071645 | 0.071645 | 0.071645 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21123 | 0.21123 | 0.21123 | 0.0 | 1.25 Other | | 0.03237 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139008 ave 139008 max 139008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139008 Ave neighs/atom = 69.504 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.738214569337, Press = -0.653038157974499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8079.0681 -8079.0681 -8160.166 -8160.166 313.85712 313.85712 23353.349 23353.349 1569.7557 1569.7557 108000 -8075.7163 -8075.7163 -8157.0842 -8157.0842 314.90238 314.90238 23403.069 23403.069 -1751.5636 -1751.5636 Loop time of 16.8699 on 1 procs for 1000 steps with 2000 atoms Performance: 5.122 ns/day, 4.686 hours/ns, 59.277 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.535 | 16.535 | 16.535 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05159 | 0.05159 | 0.05159 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2308 | 0.2308 | 0.2308 | 0.0 | 1.37 Other | | 0.05237 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138744 ave 138744 max 138744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138744 Ave neighs/atom = 69.372 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.765819805826, Press = -1.23073113912261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8075.7163 -8075.7163 -8157.0842 -8157.0842 314.90238 314.90238 23403.069 23403.069 -1751.5636 -1751.5636 109000 -8080.2411 -8080.2411 -8160.146 -8160.146 309.24029 309.24029 23416.317 23416.317 -2904.1817 -2904.1817 Loop time of 16.7448 on 1 procs for 1000 steps with 2000 atoms Performance: 5.160 ns/day, 4.651 hours/ns, 59.720 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.499 | 16.499 | 16.499 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05152 | 0.05152 | 0.05152 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16144 | 0.16144 | 0.16144 | 0.0 | 0.96 Other | | 0.03248 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138781 ave 138781 max 138781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138781 Ave neighs/atom = 69.3905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.762593709264, Press = 0.00248889281962698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8080.2411 -8080.2411 -8160.146 -8160.146 309.24029 309.24029 23416.317 23416.317 -2904.1817 -2904.1817 110000 -8077.5818 -8077.5818 -8158.5957 -8158.5957 313.53227 313.53227 23330.671 23330.671 3156.3748 3156.3748 Loop time of 16.8604 on 1 procs for 1000 steps with 2000 atoms Performance: 5.124 ns/day, 4.683 hours/ns, 59.311 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.565 | 16.565 | 16.565 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091664 | 0.091664 | 0.091664 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17105 | 0.17105 | 0.17105 | 0.0 | 1.01 Other | | 0.03233 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138393 ave 138393 max 138393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138393 Ave neighs/atom = 69.1965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.740323963864, Press = -0.21409228229871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8077.5818 -8077.5818 -8158.5957 -8158.5957 313.53227 313.53227 23330.671 23330.671 3156.3748 3156.3748 111000 -8081.7001 -8081.7001 -8161.4374 -8161.4374 308.59163 308.59163 23381.138 23381.138 -781.79355 -781.79355 Loop time of 16.9565 on 1 procs for 1000 steps with 2000 atoms Performance: 5.095 ns/day, 4.710 hours/ns, 58.974 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.68 | 16.68 | 16.68 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031318 | 0.031318 | 0.031318 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21211 | 0.21211 | 0.21211 | 0.0 | 1.25 Other | | 0.03257 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139295 ave 139295 max 139295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139295 Ave neighs/atom = 69.6475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.730344220601, Press = -0.822562643762655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8081.7001 -8081.7001 -8161.4374 -8161.4374 308.59163 308.59163 23381.138 23381.138 -781.79355 -781.79355 112000 -8077.8517 -8077.8517 -8160.1299 -8160.1299 318.42511 318.42511 23384.99 23384.99 -664.70714 -664.70714 Loop time of 16.8121 on 1 procs for 1000 steps with 2000 atoms Performance: 5.139 ns/day, 4.670 hours/ns, 59.481 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.517 | 16.517 | 16.517 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031411 | 0.031411 | 0.031411 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20144 | 0.20144 | 0.20144 | 0.0 | 1.20 Other | | 0.06238 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138754 ave 138754 max 138754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138754 Ave neighs/atom = 69.377 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.729217090583, Press = -0.438853522602474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8077.8517 -8077.8517 -8160.1299 -8160.1299 318.42511 318.42511 23384.99 23384.99 -664.70714 -664.70714 113000 -8080.891 -8080.891 -8159.4534 -8159.4534 304.04449 304.04449 23355.901 23355.901 1255.4058 1255.4058 Loop time of 16.8289 on 1 procs for 1000 steps with 2000 atoms Performance: 5.134 ns/day, 4.675 hours/ns, 59.422 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.553 | 16.553 | 16.553 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071549 | 0.071549 | 0.071549 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17136 | 0.17136 | 0.17136 | 0.0 | 1.02 Other | | 0.03251 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138707 ave 138707 max 138707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138707 Ave neighs/atom = 69.3535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.70315591715, Press = -0.470791214982403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8080.891 -8080.891 -8159.4534 -8159.4534 304.04449 304.04449 23355.901 23355.901 1255.4058 1255.4058 114000 -8077.4678 -8077.4678 -8159.1176 -8159.1176 315.99317 315.99317 23387.585 23387.585 -901.73232 -901.73232 Loop time of 16.7964 on 1 procs for 1000 steps with 2000 atoms Performance: 5.144 ns/day, 4.666 hours/ns, 59.537 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.581 | 16.581 | 16.581 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031381 | 0.031381 | 0.031381 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17099 | 0.17099 | 0.17099 | 0.0 | 1.02 Other | | 0.01253 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139056 ave 139056 max 139056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139056 Ave neighs/atom = 69.528 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.704242549648, Press = -0.943866065245617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8077.4678 -8077.4678 -8159.1176 -8159.1176 315.99317 315.99317 23387.585 23387.585 -901.73232 -901.73232 115000 -8079.3857 -8079.3857 -8159.9122 -8159.9122 311.64551 311.64551 23408.753 23408.753 -2486.8955 -2486.8955 Loop time of 15.1748 on 1 procs for 1000 steps with 2000 atoms Performance: 5.694 ns/day, 4.215 hours/ns, 65.899 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.021 | 15.021 | 15.021 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031294 | 0.031294 | 0.031294 | 0.0 | 0.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.090523 | 0.090523 | 0.090523 | 0.0 | 0.60 Other | | 0.03229 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138752 ave 138752 max 138752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138752 Ave neighs/atom = 69.376 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.6928432249, Press = -0.464072843878833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8079.3857 -8079.3857 -8159.9122 -8159.9122 311.64551 311.64551 23408.753 23408.753 -2486.8955 -2486.8955 116000 -8077.8036 -8077.8036 -8159.4415 -8159.4415 315.94698 315.94698 23359.898 23359.898 1018.8164 1018.8164 Loop time of 17.0788 on 1 procs for 1000 steps with 2000 atoms Performance: 5.059 ns/day, 4.744 hours/ns, 58.552 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.721 | 16.721 | 16.721 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10217 | 0.10217 | 0.10217 | 0.0 | 0.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20334 | 0.20334 | 0.20334 | 0.0 | 1.19 Other | | 0.05252 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138786 ave 138786 max 138786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138786 Ave neighs/atom = 69.393 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.698410733142, Press = -0.184221005710699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8077.8036 -8077.8036 -8159.4415 -8159.4415 315.94698 315.94698 23359.898 23359.898 1018.8164 1018.8164 117000 -8080.2918 -8080.2918 -8160.6781 -8160.6781 311.10341 311.10341 23366.462 23366.462 311.91541 311.91541 Loop time of 16.779 on 1 procs for 1000 steps with 2000 atoms Performance: 5.149 ns/day, 4.661 hours/ns, 59.598 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.443 | 16.443 | 16.443 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031413 | 0.031413 | 0.031413 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29187 | 0.29187 | 0.29187 | 0.0 | 1.74 Other | | 0.01265 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138959 ave 138959 max 138959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138959 Ave neighs/atom = 69.4795 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.706942095632, Press = -1.13108196218248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8080.2918 -8080.2918 -8160.6781 -8160.6781 311.10341 311.10341 23366.462 23366.462 311.91541 311.91541 118000 -8074.8319 -8074.8319 -8158.4097 -8158.4097 323.45488 323.45488 23432.104 23432.104 -3848.0006 -3848.0006 Loop time of 17.0999 on 1 procs for 1000 steps with 2000 atoms Performance: 5.053 ns/day, 4.750 hours/ns, 58.480 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.844 | 16.844 | 16.844 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09178 | 0.09178 | 0.09178 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15129 | 0.15129 | 0.15129 | 0.0 | 0.88 Other | | 0.01257 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138905 ave 138905 max 138905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138905 Ave neighs/atom = 69.4525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.720424080033, Press = -0.54795618547168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8074.8319 -8074.8319 -8158.4097 -8158.4097 323.45488 323.45488 23432.104 23432.104 -3848.0006 -3848.0006 119000 -8078.9846 -8078.9846 -8159.9642 -8159.9642 313.39937 313.39937 23337.588 23337.588 2567.4956 2567.4956 Loop time of 14.293 on 1 procs for 1000 steps with 2000 atoms Performance: 6.045 ns/day, 3.970 hours/ns, 69.964 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.078 | 14.078 | 14.078 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051302 | 0.051302 | 0.051302 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13163 | 0.13163 | 0.13163 | 0.0 | 0.92 Other | | 0.0324 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138679 ave 138679 max 138679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138679 Ave neighs/atom = 69.3395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.738526337882, Press = 0.335939304429634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8078.9846 -8078.9846 -8159.9642 -8159.9642 313.39937 313.39937 23337.588 23337.588 2567.4956 2567.4956 120000 -8077.6685 -8077.6685 -8158.8434 -8158.8434 314.15537 314.15537 23369.623 23369.623 619.01552 619.01552 Loop time of 14.0275 on 1 procs for 1000 steps with 2000 atoms Performance: 6.159 ns/day, 3.897 hours/ns, 71.288 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.712 | 13.712 | 13.712 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091695 | 0.091695 | 0.091695 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21151 | 0.21151 | 0.21151 | 0.0 | 1.51 Other | | 0.0124 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138966 ave 138966 max 138966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138966 Ave neighs/atom = 69.483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.76151791321, Press = -1.14945616304668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8077.6685 -8077.6685 -8158.8434 -8158.8434 314.15537 314.15537 23369.623 23369.623 619.01552 619.01552 121000 -8076.2442 -8076.2442 -8158.4268 -8158.4268 318.0551 318.0551 23399.683 23399.683 -1675.499 -1675.499 Loop time of 15.1296 on 1 procs for 1000 steps with 2000 atoms Performance: 5.711 ns/day, 4.203 hours/ns, 66.096 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.894 | 14.894 | 14.894 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051623 | 0.051623 | 0.051623 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15179 | 0.15179 | 0.15179 | 0.0 | 1.00 Other | | 0.03249 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139007 ave 139007 max 139007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139007 Ave neighs/atom = 69.5035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.758832331685, Press = -0.498366195715271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8076.2442 -8076.2442 -8158.4268 -8158.4268 318.0551 318.0551 23399.683 23399.683 -1675.499 -1675.499 122000 -8082.1976 -8082.1976 -8160.8198 -8160.8198 304.27611 304.27611 23377.843 23377.843 -180.78011 -180.78011 Loop time of 13.8577 on 1 procs for 1000 steps with 2000 atoms Performance: 6.235 ns/day, 3.849 hours/ns, 72.162 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.612 | 13.612 | 13.612 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0516 | 0.0516 | 0.0516 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18126 | 0.18126 | 0.18126 | 0.0 | 1.31 Other | | 0.01233 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138854 ave 138854 max 138854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138854 Ave neighs/atom = 69.427 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.73992030684, Press = -0.226846815654347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8082.1976 -8082.1976 -8160.8198 -8160.8198 304.27611 304.27611 23377.843 23377.843 -180.78011 -180.78011 123000 -8077.053 -8077.053 -8158.7012 -8158.7012 315.98712 315.98712 23368.097 23368.097 580.60109 580.60109 Loop time of 15.6913 on 1 procs for 1000 steps with 2000 atoms Performance: 5.506 ns/day, 4.359 hours/ns, 63.730 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.435 | 15.435 | 15.435 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051605 | 0.051605 | 0.051605 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19211 | 0.19211 | 0.19211 | 0.0 | 1.22 Other | | 0.0124 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138844 ave 138844 max 138844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138844 Ave neighs/atom = 69.422 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.735728265971, Press = -0.495146525540459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8077.053 -8077.053 -8158.7012 -8158.7012 315.98712 315.98712 23368.097 23368.097 580.60109 580.60109 124000 -8081.5116 -8081.5116 -8160.8557 -8160.8557 307.06977 307.06977 23346.904 23346.904 1960.1853 1960.1853 Loop time of 13.8553 on 1 procs for 1000 steps with 2000 atoms Performance: 6.236 ns/day, 3.849 hours/ns, 72.175 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.64 | 13.64 | 13.64 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051121 | 0.051121 | 0.051121 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15136 | 0.15136 | 0.15136 | 0.0 | 1.09 Other | | 0.0124 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138908 ave 138908 max 138908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138908 Ave neighs/atom = 69.454 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.716643689704, Press = -0.922767258047774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8081.5116 -8081.5116 -8160.8557 -8160.8557 307.06977 307.06977 23346.904 23346.904 1960.1853 1960.1853 125000 -8077.9108 -8077.9108 -8159.2277 -8159.2277 314.70472 314.70472 23428.329 23428.329 -3560.9687 -3560.9687 Loop time of 15.7575 on 1 procs for 1000 steps with 2000 atoms Performance: 5.483 ns/day, 4.377 hours/ns, 63.462 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.542 | 15.542 | 15.542 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071389 | 0.071389 | 0.071389 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13151 | 0.13151 | 0.13151 | 0.0 | 0.83 Other | | 0.01242 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139057 ave 139057 max 139057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139057 Ave neighs/atom = 69.5285 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.715739719111, Press = -0.860680871368664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8077.9108 -8077.9108 -8159.2277 -8159.2277 314.70472 314.70472 23428.329 23428.329 -3560.9687 -3560.9687 126000 -8077.9178 -8077.9178 -8159.258 -8159.258 314.795 314.795 23385.337 23385.337 -326.73745 -326.73745 Loop time of 15.0745 on 1 procs for 1000 steps with 2000 atoms Performance: 5.732 ns/day, 4.187 hours/ns, 66.337 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.756 | 14.756 | 14.756 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071889 | 0.071889 | 0.071889 | 0.0 | 0.48 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.17438 | 0.17438 | 0.17438 | 0.0 | 1.16 Other | | 0.07239 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138549 ave 138549 max 138549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138549 Ave neighs/atom = 69.2745 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.717035220571, Press = 0.104666843057721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8077.9178 -8077.9178 -8159.258 -8159.258 314.795 314.795 23385.337 23385.337 -326.73745 -326.73745 127000 -8078.4016 -8078.4016 -8160.0227 -8160.0227 315.88202 315.88202 23348.165 23348.165 1860.3629 1860.3629 Loop time of 15.5084 on 1 procs for 1000 steps with 2000 atoms Performance: 5.571 ns/day, 4.308 hours/ns, 64.481 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.264 | 15.264 | 15.264 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051319 | 0.051319 | 0.051319 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18088 | 0.18088 | 0.18088 | 0.0 | 1.17 Other | | 0.01229 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138737 ave 138737 max 138737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138737 Ave neighs/atom = 69.3685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.72707338984, Press = -0.57628792727657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8078.4016 -8078.4016 -8160.0227 -8160.0227 315.88202 315.88202 23348.165 23348.165 1860.3629 1860.3629 128000 -8078.0469 -8078.0469 -8158.6655 -8158.6655 312.00221 312.00221 23383.613 23383.613 -469.01469 -469.01469 Loop time of 14.6567 on 1 procs for 1000 steps with 2000 atoms Performance: 5.895 ns/day, 4.071 hours/ns, 68.228 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.462 | 14.462 | 14.462 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05141 | 0.05141 | 0.05141 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11097 | 0.11097 | 0.11097 | 0.0 | 0.76 Other | | 0.03255 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138996 ave 138996 max 138996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138996 Ave neighs/atom = 69.498 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.723154148977, Press = -0.642051453210598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8078.0469 -8078.0469 -8158.6655 -8158.6655 312.00221 312.00221 23383.613 23383.613 -469.01469 -469.01469 129000 -8078.3667 -8078.3667 -8158.3544 -8158.3544 309.56068 309.56068 23368.012 23368.012 784.82695 784.82695 Loop time of 12.685 on 1 procs for 1000 steps with 2000 atoms Performance: 6.811 ns/day, 3.524 hours/ns, 78.833 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.471 | 12.471 | 12.471 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031328 | 0.031328 | 0.031328 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17083 | 0.17083 | 0.17083 | 0.0 | 1.35 Other | | 0.01224 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138817 ave 138817 max 138817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138817 Ave neighs/atom = 69.4085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.718315895922, Press = -0.342030310791165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8078.3667 -8078.3667 -8158.3544 -8158.3544 309.56068 309.56068 23368.012 23368.012 784.82695 784.82695 130000 -8076.6769 -8076.6769 -8159.5752 -8159.5752 320.82517 320.82517 23367.665 23367.665 310.82444 310.82444 Loop time of 14.858 on 1 procs for 1000 steps with 2000 atoms Performance: 5.815 ns/day, 4.127 hours/ns, 67.304 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.582 | 14.582 | 14.582 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06109 | 0.06109 | 0.06109 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20329 | 0.20329 | 0.20329 | 0.0 | 1.37 Other | | 0.01206 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138946 ave 138946 max 138946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138946 Ave neighs/atom = 69.473 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.70436561643, Press = -0.485192514326194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8076.6769 -8076.6769 -8159.5752 -8159.5752 320.82517 320.82517 23367.665 23367.665 310.82444 310.82444 131000 -8076.7724 -8076.7724 -8156.6336 -8156.6336 309.07111 309.07111 23401.189 23401.189 -1626.8926 -1626.8926 Loop time of 16.6461 on 1 procs for 1000 steps with 2000 atoms Performance: 5.190 ns/day, 4.624 hours/ns, 60.074 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.312 | 16.312 | 16.312 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096195 | 0.096195 | 0.096195 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22547 | 0.22547 | 0.22547 | 0.0 | 1.35 Other | | 0.01208 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138922 ave 138922 max 138922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138922 Ave neighs/atom = 69.461 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.708646526521, Press = -0.792934530465871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8076.7724 -8076.7724 -8156.6336 -8156.6336 309.07111 309.07111 23401.189 23401.189 -1626.8926 -1626.8926 132000 -8077.0998 -8077.0998 -8160.8895 -8160.8895 324.27491 324.27491 23379.147 23379.147 -154.31287 -154.31287 Loop time of 16.6528 on 1 procs for 1000 steps with 2000 atoms Performance: 5.188 ns/day, 4.626 hours/ns, 60.050 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.319 | 16.319 | 16.319 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090703 | 0.090703 | 0.090703 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21049 | 0.21049 | 0.21049 | 0.0 | 1.26 Other | | 0.03224 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138825 ave 138825 max 138825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138825 Ave neighs/atom = 69.4125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.712376236875, Press = -0.276448262674425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8077.0998 -8077.0998 -8160.8895 -8160.8895 324.27491 324.27491 23379.147 23379.147 -154.31287 -154.31287 133000 -8078.1223 -8078.1223 -8158.8777 -8158.8777 312.53154 312.53154 23320.659 23320.659 3745.613 3745.613 Loop time of 16.7032 on 1 procs for 1000 steps with 2000 atoms Performance: 5.173 ns/day, 4.640 hours/ns, 59.869 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.349 | 16.349 | 16.349 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07091 | 0.07091 | 0.07091 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23136 | 0.23136 | 0.23136 | 0.0 | 1.39 Other | | 0.05216 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138879 ave 138879 max 138879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138879 Ave neighs/atom = 69.4395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.736749865937, Press = -0.569630475352493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8078.1223 -8078.1223 -8158.8777 -8158.8777 312.53154 312.53154 23320.659 23320.659 3745.613 3745.613 134000 -8079.2555 -8079.2555 -8159.8919 -8159.8919 312.07125 312.07125 23404.326 23404.326 -2130.9685 -2130.9685 Loop time of 16.7063 on 1 procs for 1000 steps with 2000 atoms Performance: 5.172 ns/day, 4.641 hours/ns, 59.858 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.462 | 16.462 | 16.462 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031031 | 0.031031 | 0.031031 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18073 | 0.18073 | 0.18073 | 0.0 | 1.08 Other | | 0.03212 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139182 ave 139182 max 139182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139182 Ave neighs/atom = 69.591 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.752526549904, Press = -1.34748795945742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8079.2555 -8079.2555 -8159.8919 -8159.8919 312.07125 312.07125 23404.326 23404.326 -2130.9685 -2130.9685 135000 -8078.1599 -8078.1599 -8159.987 -8159.987 316.6796 316.6796 23401.913 23401.913 -1574.2063 -1574.2063 Loop time of 16.6688 on 1 procs for 1000 steps with 2000 atoms Performance: 5.183 ns/day, 4.630 hours/ns, 59.992 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.254 | 16.254 | 16.254 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051 | 0.051 | 0.051 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33153 | 0.33153 | 0.33153 | 0.0 | 1.99 Other | | 0.03228 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138641 ave 138641 max 138641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138641 Ave neighs/atom = 69.3205 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.774269250418, Press = -0.254673691800844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8078.1599 -8078.1599 -8159.987 -8159.987 316.6796 316.6796 23401.913 23401.913 -1574.2063 -1574.2063 136000 -8079.1937 -8079.1937 -8161.822 -8161.822 319.78007 319.78007 23337.343 23337.343 2695.3237 2695.3237 Loop time of 16.7673 on 1 procs for 1000 steps with 2000 atoms Performance: 5.153 ns/day, 4.658 hours/ns, 59.640 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.512 | 16.512 | 16.512 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07145 | 0.07145 | 0.07145 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17124 | 0.17124 | 0.17124 | 0.0 | 1.02 Other | | 0.01247 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138717 ave 138717 max 138717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138717 Ave neighs/atom = 69.3585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.774175730792, Press = -0.149460741358687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8079.1937 -8079.1937 -8161.822 -8161.822 319.78007 319.78007 23337.343 23337.343 2695.3237 2695.3237 137000 -8077.1089 -8077.1089 -8157.2857 -8157.2857 310.29267 310.29267 23369.344 23369.344 551.36789 551.36789 Loop time of 16.6054 on 1 procs for 1000 steps with 2000 atoms Performance: 5.203 ns/day, 4.613 hours/ns, 60.221 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.222 | 16.222 | 16.222 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14098 | 0.14098 | 0.14098 | 0.0 | 0.85 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23066 | 0.23066 | 0.23066 | 0.0 | 1.39 Other | | 0.01194 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139008 ave 139008 max 139008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139008 Ave neighs/atom = 69.504 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.780540186587, Press = -0.846094549093812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8077.1089 -8077.1089 -8157.2857 -8157.2857 310.29267 310.29267 23369.344 23369.344 551.36789 551.36789 138000 -8078.6242 -8078.6242 -8157.7594 -8157.7594 306.26124 306.26124 23416.983 23416.983 -2849.3458 -2849.3458 Loop time of 16.7485 on 1 procs for 1000 steps with 2000 atoms Performance: 5.159 ns/day, 4.652 hours/ns, 59.707 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.464 | 16.464 | 16.464 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11118 | 0.11118 | 0.11118 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14112 | 0.14112 | 0.14112 | 0.0 | 0.84 Other | | 0.03218 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139005 ave 139005 max 139005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139005 Ave neighs/atom = 69.5025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.784866433179, Press = -0.672585835216147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8078.6242 -8078.6242 -8157.7594 -8157.7594 306.26124 306.26124 23416.983 23416.983 -2849.3458 -2849.3458 139000 -8075.6566 -8075.6566 -8157.5296 -8157.5296 316.85685 316.85685 23375.134 23375.134 485.57441 485.57441 Loop time of 16.6315 on 1 procs for 1000 steps with 2000 atoms Performance: 5.195 ns/day, 4.620 hours/ns, 60.127 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.317 | 16.317 | 16.317 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11089 | 0.11089 | 0.11089 | 0.0 | 0.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19106 | 0.19106 | 0.19106 | 0.0 | 1.15 Other | | 0.0122 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138799 ave 138799 max 138799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138799 Ave neighs/atom = 69.3995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.811545672449, Press = -0.24954918796555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8075.6566 -8075.6566 -8157.5296 -8157.5296 316.85685 316.85685 23375.134 23375.134 485.57441 485.57441 140000 -8076.5332 -8076.5332 -8156.3729 -8156.3729 308.9882 308.9882 23337.293 23337.293 3061.0387 3061.0387 Loop time of 16.5902 on 1 procs for 1000 steps with 2000 atoms Performance: 5.208 ns/day, 4.608 hours/ns, 60.276 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.216 | 16.216 | 16.216 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080896 | 0.080896 | 0.080896 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28146 | 0.28146 | 0.28146 | 0.0 | 1.70 Other | | 0.01223 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138885 ave 138885 max 138885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138885 Ave neighs/atom = 69.4425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.813165055726, Press = -0.392476468277605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8076.5332 -8076.5332 -8156.3729 -8156.3729 308.9882 308.9882 23337.293 23337.293 3061.0387 3061.0387 141000 -8082.6458 -8082.6458 -8161.9304 -8161.9304 306.83977 306.83977 23404.982 23404.982 -2408.1862 -2408.1862 Loop time of 16.4896 on 1 procs for 1000 steps with 2000 atoms Performance: 5.240 ns/day, 4.580 hours/ns, 60.644 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.257 | 16.257 | 16.257 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070913 | 0.070913 | 0.070913 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12984 | 0.12984 | 0.12984 | 0.0 | 0.79 Other | | 0.03197 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139222 ave 139222 max 139222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139222 Ave neighs/atom = 69.611 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.797923244407, Press = -1.29148125918179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8082.6458 -8082.6458 -8161.9304 -8161.9304 306.83977 306.83977 23404.982 23404.982 -2408.1862 -2408.1862 142000 -8075.9142 -8075.9142 -8158.0974 -8158.0974 318.05754 318.05754 23406.072 23406.072 -1646.1624 -1646.1624 Loop time of 16.6252 on 1 procs for 1000 steps with 2000 atoms Performance: 5.197 ns/day, 4.618 hours/ns, 60.150 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.432 | 16.432 | 16.432 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070671 | 0.070671 | 0.070671 | 0.0 | 0.43 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11033 | 0.11033 | 0.11033 | 0.0 | 0.66 Other | | 0.01212 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138594 ave 138594 max 138594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138594 Ave neighs/atom = 69.297 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.797390684121, Press = -0.04514533605649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8075.9142 -8075.9142 -8158.0974 -8158.0974 318.05754 318.05754 23406.072 23406.072 -1646.1624 -1646.1624 143000 -8077.2388 -8077.2388 -8157.9547 -8157.9547 312.37894 312.37894 23359.91 23359.91 1208.0792 1208.0792 Loop time of 16.5747 on 1 procs for 1000 steps with 2000 atoms Performance: 5.213 ns/day, 4.604 hours/ns, 60.333 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.34 | 16.34 | 16.34 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031086 | 0.031086 | 0.031086 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19189 | 0.19189 | 0.19189 | 0.0 | 1.16 Other | | 0.01221 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138732 ave 138732 max 138732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138732 Ave neighs/atom = 69.366 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.789569107853, Press = -0.234617295665263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8077.2388 -8077.2388 -8157.9547 -8157.9547 312.37894 312.37894 23359.91 23359.91 1208.0792 1208.0792 144000 -8079.2836 -8079.2836 -8158.6477 -8158.6477 307.14727 307.14727 23377.311 23377.311 65.733515 65.733515 Loop time of 16.7756 on 1 procs for 1000 steps with 2000 atoms Performance: 5.150 ns/day, 4.660 hours/ns, 59.610 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.511 | 16.511 | 16.511 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12143 | 0.12143 | 0.12143 | 0.0 | 0.72 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13102 | 0.13102 | 0.13102 | 0.0 | 0.78 Other | | 0.01239 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138959 ave 138959 max 138959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138959 Ave neighs/atom = 69.4795 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.772130708147, Press = -0.664595008987145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8079.2836 -8079.2836 -8158.6477 -8158.6477 307.14727 307.14727 23377.311 23377.311 65.733515 65.733515 145000 -8077.1059 -8077.1059 -8159.0722 -8159.0722 317.2178 317.2178 23389.647 23389.647 -1276.1458 -1276.1458 Loop time of 16.7825 on 1 procs for 1000 steps with 2000 atoms Performance: 5.148 ns/day, 4.662 hours/ns, 59.586 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.588 | 16.588 | 16.588 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051359 | 0.051359 | 0.051359 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13081 | 0.13081 | 0.13081 | 0.0 | 0.78 Other | | 0.01219 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138892 ave 138892 max 138892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138892 Ave neighs/atom = 69.446 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.773822541708, Press = -0.473092376190649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8077.1059 -8077.1059 -8159.0722 -8159.0722 317.2178 317.2178 23389.647 23389.647 -1276.1458 -1276.1458 146000 -8082.7971 -8082.7971 -8161.3848 -8161.3848 304.14276 304.14276 23355.785 23355.785 697.60563 697.60563 Loop time of 16.5799 on 1 procs for 1000 steps with 2000 atoms Performance: 5.211 ns/day, 4.606 hours/ns, 60.314 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.316 | 16.316 | 16.316 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050592 | 0.050592 | 0.050592 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18122 | 0.18122 | 0.18122 | 0.0 | 1.09 Other | | 0.03212 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138820 ave 138820 max 138820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138820 Ave neighs/atom = 69.41 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.763053953771, Press = 0.119116245668331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8082.7971 -8082.7971 -8161.3848 -8161.3848 304.14276 304.14276 23355.785 23355.785 697.60563 697.60563 147000 -8078.0163 -8078.0163 -8158.2703 -8158.2703 310.59126 310.59126 23335.206 23335.206 2702.3478 2702.3478 Loop time of 16.598 on 1 procs for 1000 steps with 2000 atoms Performance: 5.205 ns/day, 4.611 hours/ns, 60.248 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.304 | 16.304 | 16.304 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05074 | 0.05074 | 0.05074 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21111 | 0.21111 | 0.21111 | 0.0 | 1.27 Other | | 0.03215 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138913 ave 138913 max 138913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138913 Ave neighs/atom = 69.4565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.75616393975, Press = -0.706424592111751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8078.0163 -8078.0163 -8158.2703 -8158.2703 310.59126 310.59126 23335.206 23335.206 2702.3478 2702.3478 148000 -8082.9603 -8082.9603 -8161.1096 -8161.1096 302.44583 302.44583 23411.1 23411.1 -2731.4187 -2731.4187 Loop time of 16.6346 on 1 procs for 1000 steps with 2000 atoms Performance: 5.194 ns/day, 4.621 hours/ns, 60.116 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.341 | 16.341 | 16.341 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1108 | 0.1108 | 0.1108 | 0.0 | 0.67 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17061 | 0.17061 | 0.17061 | 0.0 | 1.03 Other | | 0.01247 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139138 ave 139138 max 139138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139138 Ave neighs/atom = 69.569 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.738604642821, Press = -0.686063653586188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8082.9603 -8082.9603 -8161.1096 -8161.1096 302.44583 302.44583 23411.1 23411.1 -2731.4187 -2731.4187 149000 -8076.8942 -8076.8942 -8161.9212 -8161.9212 329.06337 329.06337 23388.666 23388.666 -997.14217 -997.14217 Loop time of 16.6428 on 1 procs for 1000 steps with 2000 atoms Performance: 5.191 ns/day, 4.623 hours/ns, 60.086 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.389 | 16.389 | 16.389 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091081 | 0.091081 | 0.091081 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15078 | 0.15078 | 0.15078 | 0.0 | 0.91 Other | | 0.01205 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138524 ave 138524 max 138524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138524 Ave neighs/atom = 69.262 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.732773394254, Press = 0.0342399901907191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8076.8942 -8076.8942 -8161.9212 -8161.9212 329.06337 329.06337 23388.666 23388.666 -997.14217 -997.14217 150000 -8079.0526 -8079.0526 -8158.3499 -8158.3499 306.88852 306.88852 23365.284 23365.284 741.85866 741.85866 Loop time of 16.6572 on 1 procs for 1000 steps with 2000 atoms Performance: 5.187 ns/day, 4.627 hours/ns, 60.034 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.304 | 16.304 | 16.304 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11112 | 0.11112 | 0.11112 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21007 | 0.21007 | 0.21007 | 0.0 | 1.26 Other | | 0.03215 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138518 ave 138518 max 138518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138518 Ave neighs/atom = 69.259 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.737722917887, Press = -0.427775734013831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8079.0526 -8079.0526 -8158.3499 -8158.3499 306.88852 306.88852 23365.284 23365.284 741.85866 741.85866 151000 -8074.7922 -8074.7922 -8156.422 -8156.422 315.91578 315.91578 23373.155 23373.155 658.12079 658.12079 Loop time of 15.7349 on 1 procs for 1000 steps with 2000 atoms Performance: 5.491 ns/day, 4.371 hours/ns, 63.553 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.502 | 15.502 | 15.502 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050675 | 0.050675 | 0.050675 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16973 | 0.16973 | 0.16973 | 0.0 | 1.08 Other | | 0.01211 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138949 ave 138949 max 138949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138949 Ave neighs/atom = 69.4745 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.739282966113, Press = -0.501406747723338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8074.7922 -8074.7922 -8156.422 -8156.422 315.91578 315.91578 23373.155 23373.155 658.12079 658.12079 152000 -8078.9987 -8078.9987 -8158.5986 -8158.5986 308.05964 308.05964 23387.712 23387.712 -849.50263 -849.50263 Loop time of 15.6049 on 1 procs for 1000 steps with 2000 atoms Performance: 5.537 ns/day, 4.335 hours/ns, 64.083 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.392 | 15.392 | 15.392 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05094 | 0.05094 | 0.05094 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12983 | 0.12983 | 0.12983 | 0.0 | 0.83 Other | | 0.03211 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138869 ave 138869 max 138869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138869 Ave neighs/atom = 69.4345 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.758041840144, Press = -0.214202388804532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8078.9987 -8078.9987 -8158.5986 -8158.5986 308.05964 308.05964 23387.712 23387.712 -849.50263 -849.50263 153000 -8073.4817 -8073.4817 -8157.196 -8157.196 323.983 323.983 23368.335 23368.335 1074.5506 1074.5506 Loop time of 14.7714 on 1 procs for 1000 steps with 2000 atoms Performance: 5.849 ns/day, 4.103 hours/ns, 67.699 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.517 | 14.517 | 14.517 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050941 | 0.050941 | 0.050941 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19167 | 0.19167 | 0.19167 | 0.0 | 1.30 Other | | 0.01199 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138736 ave 138736 max 138736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138736 Ave neighs/atom = 69.368 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.770465671362, Press = 0.106437978384573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8073.4817 -8073.4817 -8157.196 -8157.196 323.983 323.983 23368.335 23368.335 1074.5506 1074.5506 154000 -8080.1656 -8080.1656 -8162.6845 -8162.6845 319.35668 319.35668 23349.499 23349.499 1721.0284 1721.0284 Loop time of 14.5337 on 1 procs for 1000 steps with 2000 atoms Performance: 5.945 ns/day, 4.037 hours/ns, 68.805 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.301 | 14.301 | 14.301 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030771 | 0.030771 | 0.030771 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14976 | 0.14976 | 0.14976 | 0.0 | 1.03 Other | | 0.05232 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138956 ave 138956 max 138956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138956 Ave neighs/atom = 69.478 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.789468848254, Press = -0.630544440345472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8080.1656 -8080.1656 -8162.6845 -8162.6845 319.35668 319.35668 23349.499 23349.499 1721.0284 1721.0284 155000 -8079.5747 -8079.5747 -8158.8458 -8158.8458 306.78739 306.78739 23404.986 23404.986 -1902.9468 -1902.9468 Loop time of 15.6204 on 1 procs for 1000 steps with 2000 atoms Performance: 5.531 ns/day, 4.339 hours/ns, 64.019 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.344 | 15.344 | 15.344 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071082 | 0.071082 | 0.071082 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.133 | 0.133 | 0.133 | 0.0 | 0.85 Other | | 0.07213 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138799 ave 138799 max 138799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138799 Ave neighs/atom = 69.3995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.788825638235, Press = -0.455206432893346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8079.5747 -8079.5747 -8158.8458 -8158.8458 306.78739 306.78739 23404.986 23404.986 -1902.9468 -1902.9468 156000 -8080.5871 -8080.5871 -8159.127 -8159.127 303.95741 303.95741 23346.767 23346.767 1560.8048 1560.8048 Loop time of 14.3609 on 1 procs for 1000 steps with 2000 atoms Performance: 6.016 ns/day, 3.989 hours/ns, 69.634 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.117 | 14.117 | 14.117 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08212 | 0.08212 | 0.08212 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14973 | 0.14973 | 0.14973 | 0.0 | 1.04 Other | | 0.01233 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138660 ave 138660 max 138660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138660 Ave neighs/atom = 69.33 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.780847833889, Press = 0.374211513446645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8080.5871 -8080.5871 -8159.127 -8159.127 303.95741 303.95741 23346.767 23346.767 1560.8048 1560.8048 157000 -8073.6179 -8073.6179 -8158.5621 -8158.5621 328.74306 328.74306 23356.047 23356.047 1943.2013 1943.2013 Loop time of 13.8845 on 1 procs for 1000 steps with 2000 atoms Performance: 6.223 ns/day, 3.857 hours/ns, 72.023 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.65 | 13.65 | 13.65 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051206 | 0.051206 | 0.051206 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17135 | 0.17135 | 0.17135 | 0.0 | 1.23 Other | | 0.01211 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139004 ave 139004 max 139004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139004 Ave neighs/atom = 69.502 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.795246803099, Press = -0.6516276727574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8073.6179 -8073.6179 -8158.5621 -8158.5621 328.74306 328.74306 23356.047 23356.047 1943.2013 1943.2013 158000 -8077.7707 -8077.7707 -8160.2332 -8160.2332 319.13848 319.13848 23388.185 23388.185 -479.36284 -479.36284 Loop time of 15.2636 on 1 procs for 1000 steps with 2000 atoms Performance: 5.661 ns/day, 4.240 hours/ns, 65.515 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.029 | 15.029 | 15.029 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1112 | 0.1112 | 0.1112 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11073 | 0.11073 | 0.11073 | 0.0 | 0.73 Other | | 0.01229 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138945 ave 138945 max 138945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138945 Ave neighs/atom = 69.4725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.804446667596, Press = -0.422068428070299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8077.7707 -8077.7707 -8160.2332 -8160.2332 319.13848 319.13848 23388.185 23388.185 -479.36284 -479.36284 159000 -8079.2026 -8079.2026 -8159.6679 -8159.6679 311.40894 311.40894 23358.083 23358.083 1274.3684 1274.3684 Loop time of 15.6661 on 1 procs for 1000 steps with 2000 atoms Performance: 5.515 ns/day, 4.352 hours/ns, 63.832 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.413 | 15.413 | 15.413 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051058 | 0.051058 | 0.051058 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17014 | 0.17014 | 0.17014 | 0.0 | 1.09 Other | | 0.03218 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138732 ave 138732 max 138732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138732 Ave neighs/atom = 69.366 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.815028786798, Press = -0.211253633100207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8079.2026 -8079.2026 -8159.6679 -8159.6679 311.40894 311.40894 23358.083 23358.083 1274.3684 1274.3684 160000 -8079.0538 -8079.0538 -8159.4712 -8159.4712 311.22394 311.22394 23354.495 23354.495 1581.5941 1581.5941 Loop time of 14.556 on 1 procs for 1000 steps with 2000 atoms Performance: 5.936 ns/day, 4.043 hours/ns, 68.700 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.413 | 14.413 | 14.413 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031245 | 0.031245 | 0.031245 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.099998 | 0.099998 | 0.099998 | 0.0 | 0.69 Other | | 0.01213 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138856 ave 138856 max 138856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138856 Ave neighs/atom = 69.428 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.799149355219, Press = -0.523612901988649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8079.0538 -8079.0538 -8159.4712 -8159.4712 311.22394 311.22394 23354.495 23354.495 1581.5941 1581.5941 161000 -8077.0301 -8077.0301 -8158.9278 -8158.9278 316.9529 316.9529 23436.962 23436.962 -3768.6961 -3768.6961 Loop time of 15.7608 on 1 procs for 1000 steps with 2000 atoms Performance: 5.482 ns/day, 4.378 hours/ns, 63.449 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.488 | 15.488 | 15.488 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050901 | 0.050901 | 0.050901 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20963 | 0.20963 | 0.20963 | 0.0 | 1.33 Other | | 0.01219 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138998 ave 138998 max 138998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138998 Ave neighs/atom = 69.499 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.791150633306, Press = -0.887600214100539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8077.0301 -8077.0301 -8158.9278 -8158.9278 316.9529 316.9529 23436.962 23436.962 -3768.6961 -3768.6961 162000 -8080.5188 -8080.5188 -8160.024 -8160.024 307.69337 307.69337 23378.253 23378.253 -249.551 -249.551 Loop time of 16.6559 on 1 procs for 1000 steps with 2000 atoms Performance: 5.187 ns/day, 4.627 hours/ns, 60.039 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.394 | 16.394 | 16.394 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037087 | 0.037087 | 0.037087 | 0.0 | 0.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21226 | 0.21226 | 0.21226 | 0.0 | 1.27 Other | | 0.01215 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138390 ave 138390 max 138390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138390 Ave neighs/atom = 69.195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.779891108581, Press = 0.225473294477385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8080.5188 -8080.5188 -8160.024 -8160.024 307.69337 307.69337 23378.253 23378.253 -249.551 -249.551 163000 -8077.9148 -8077.9148 -8160.5498 -8160.5498 319.80584 319.80584 23334.258 23334.258 2830.1057 2830.1057 Loop time of 13.5241 on 1 procs for 1000 steps with 2000 atoms Performance: 6.389 ns/day, 3.757 hours/ns, 73.942 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.331 | 13.331 | 13.331 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05144 | 0.05144 | 0.05144 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1299 | 0.1299 | 0.1299 | 0.0 | 0.96 Other | | 0.01212 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138719 ave 138719 max 138719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138719 Ave neighs/atom = 69.3595 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.785595156989, Press = -0.449327836100655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8077.9148 -8077.9148 -8160.5498 -8160.5498 319.80584 319.80584 23334.258 23334.258 2830.1057 2830.1057 164000 -8079.6523 -8079.6523 -8159.0704 -8159.0704 307.35623 307.35623 23381.487 23381.487 -302.50371 -302.50371 Loop time of 14.3152 on 1 procs for 1000 steps with 2000 atoms Performance: 6.036 ns/day, 3.976 hours/ns, 69.856 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.161 | 14.161 | 14.161 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051197 | 0.051197 | 0.051197 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090457 | 0.090457 | 0.090457 | 0.0 | 0.63 Other | | 0.0123 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139024 ave 139024 max 139024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139024 Ave neighs/atom = 69.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.787507925124, Press = -0.689953127101694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8079.6523 -8079.6523 -8159.0704 -8159.0704 307.35623 307.35623 23381.487 23381.487 -302.50371 -302.50371 165000 -8081.5882 -8081.5882 -8160.143 -8160.143 304.01539 304.01539 23370.965 23370.965 126.16361 126.16361 Loop time of 13.495 on 1 procs for 1000 steps with 2000 atoms Performance: 6.402 ns/day, 3.749 hours/ns, 74.102 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.262 | 13.262 | 13.262 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050935 | 0.050935 | 0.050935 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16976 | 0.16976 | 0.16976 | 0.0 | 1.26 Other | | 0.01202 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138656 ave 138656 max 138656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138656 Ave neighs/atom = 69.328 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.791954280776, Press = -0.148064003255064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8081.5882 -8081.5882 -8160.143 -8160.143 304.01539 304.01539 23370.965 23370.965 126.16361 126.16361 166000 -8075.8352 -8075.8352 -8159.0103 -8159.0103 321.89615 321.89615 23358.069 23358.069 1560.3382 1560.3382 Loop time of 16.4603 on 1 procs for 1000 steps with 2000 atoms Performance: 5.249 ns/day, 4.572 hours/ns, 60.752 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.187 | 16.187 | 16.187 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051164 | 0.051164 | 0.051164 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17006 | 0.17006 | 0.17006 | 0.0 | 1.03 Other | | 0.0524 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138757 ave 138757 max 138757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138757 Ave neighs/atom = 69.3785 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.78632437876, Press = -0.275584623706605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8075.8352 -8075.8352 -8159.0103 -8159.0103 321.89615 321.89615 23358.069 23358.069 1560.3382 1560.3382 167000 -8078.1895 -8078.1895 -8160.6879 -8160.6879 319.27736 319.27736 23393.998 23393.998 -1115.6418 -1115.6418 Loop time of 15.959 on 1 procs for 1000 steps with 2000 atoms Performance: 5.414 ns/day, 4.433 hours/ns, 62.661 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.657 | 15.657 | 15.657 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050987 | 0.050987 | 0.050987 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.239 | 0.239 | 0.239 | 0.0 | 1.50 Other | | 0.01204 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138853 ave 138853 max 138853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138853 Ave neighs/atom = 69.4265 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.799526120875, Press = -1.15127928462265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8078.1895 -8078.1895 -8160.6879 -8160.6879 319.27736 319.27736 23393.998 23393.998 -1115.6418 -1115.6418 168000 -8080.7081 -8080.7081 -8161.2239 -8161.2239 311.60465 311.60465 23404.593 23404.593 -1866.2381 -1866.2381 Loop time of 14.5673 on 1 procs for 1000 steps with 2000 atoms Performance: 5.931 ns/day, 4.046 hours/ns, 68.647 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.275 | 14.275 | 14.275 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030782 | 0.030782 | 0.030782 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22969 | 0.22969 | 0.22969 | 0.0 | 1.58 Other | | 0.03222 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138661 ave 138661 max 138661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138661 Ave neighs/atom = 69.3305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.803700935944, Press = -0.130796340738345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8080.7081 -8080.7081 -8161.2239 -8161.2239 311.60465 311.60465 23404.593 23404.593 -1866.2381 -1866.2381 169000 -8077.9285 -8077.9285 -8159.2741 -8159.2741 314.81574 314.81574 23351.516 23351.516 1907.9076 1907.9076 Loop time of 14.3698 on 1 procs for 1000 steps with 2000 atoms Performance: 6.013 ns/day, 3.992 hours/ns, 69.591 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.115 | 14.115 | 14.115 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073348 | 0.073348 | 0.073348 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12926 | 0.12926 | 0.12926 | 0.0 | 0.90 Other | | 0.05224 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138478 ave 138478 max 138478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138478 Ave neighs/atom = 69.239 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.802069392103, Press = -0.0869317355669763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8077.9285 -8077.9285 -8159.2741 -8159.2741 314.81574 314.81574 23351.516 23351.516 1907.9076 1907.9076 170000 -8081.1705 -8081.1705 -8161.9931 -8161.9931 312.79155 312.79155 23374.984 23374.984 -40.882715 -40.882715 Loop time of 14.5723 on 1 procs for 1000 steps with 2000 atoms Performance: 5.929 ns/day, 4.048 hours/ns, 68.623 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.339 | 14.339 | 14.339 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070907 | 0.070907 | 0.070907 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15019 | 0.15019 | 0.15019 | 0.0 | 1.03 Other | | 0.01207 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138895 ave 138895 max 138895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138895 Ave neighs/atom = 69.4475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.787572939508, Press = -0.676890238279964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8081.1705 -8081.1705 -8161.9931 -8161.9931 312.79155 312.79155 23374.984 23374.984 -40.882715 -40.882715 171000 -8076.3804 -8076.3804 -8161.2709 -8161.2709 328.53494 328.53494 23403.166 23403.166 -1829.4412 -1829.4412 Loop time of 14.0133 on 1 procs for 1000 steps with 2000 atoms Performance: 6.166 ns/day, 3.893 hours/ns, 71.361 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.784 | 13.784 | 13.784 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067045 | 0.067045 | 0.067045 | 0.0 | 0.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14993 | 0.14993 | 0.14993 | 0.0 | 1.07 Other | | 0.01221 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138634 ave 138634 max 138634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138634 Ave neighs/atom = 69.317 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.783842503506, Press = -0.356794038485446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8076.3804 -8076.3804 -8161.2709 -8161.2709 328.53494 328.53494 23403.166 23403.166 -1829.4412 -1829.4412 172000 -8080.3963 -8080.3963 -8158.9767 -8158.9767 304.11434 304.11434 23377.825 23377.825 -137.1834 -137.1834 Loop time of 15.0346 on 1 procs for 1000 steps with 2000 atoms Performance: 5.747 ns/day, 4.176 hours/ns, 66.513 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.832 | 14.832 | 14.832 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090991 | 0.090991 | 0.090991 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.099991 | 0.099991 | 0.099991 | 0.0 | 0.67 Other | | 0.01207 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138578 ave 138578 max 138578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138578 Ave neighs/atom = 69.289 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.777288886613, Press = -0.319016998257596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8080.3963 -8080.3963 -8158.9767 -8158.9767 304.11434 304.11434 23377.825 23377.825 -137.1834 -137.1834 173000 -8073.5699 -8073.5699 -8156.3352 -8156.3352 320.31035 320.31035 23380.872 23380.872 475.62269 475.62269 Loop time of 15.677 on 1 procs for 1000 steps with 2000 atoms Performance: 5.511 ns/day, 4.355 hours/ns, 63.788 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.405 | 15.405 | 15.405 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030917 | 0.030917 | 0.030917 | 0.0 | 0.20 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20937 | 0.20937 | 0.20937 | 0.0 | 1.34 Other | | 0.03206 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138729 ave 138729 max 138729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138729 Ave neighs/atom = 69.3645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.787666273005, Press = -0.20877694652762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8073.5699 -8073.5699 -8156.3352 -8156.3352 320.31035 320.31035 23380.872 23380.872 475.62269 475.62269 174000 -8079.1413 -8079.1413 -8159.1466 -8159.1466 309.62878 309.62878 23359.619 23359.619 955.63297 955.63297 Loop time of 15.6235 on 1 procs for 1000 steps with 2000 atoms Performance: 5.530 ns/day, 4.340 hours/ns, 64.006 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.411 | 15.411 | 15.411 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071055 | 0.071055 | 0.071055 | 0.0 | 0.45 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.12973 | 0.12973 | 0.12973 | 0.0 | 0.83 Other | | 0.01202 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138868 ave 138868 max 138868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138868 Ave neighs/atom = 69.434 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.797351492773, Press = -0.357017356050542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8079.1413 -8079.1413 -8159.1466 -8159.1466 309.62878 309.62878 23359.619 23359.619 955.63297 955.63297 175000 -8080.0202 -8080.0202 -8159.1105 -8159.1105 306.08758 306.08758 23398.535 23398.535 -1423.4186 -1423.4186 Loop time of 15.5755 on 1 procs for 1000 steps with 2000 atoms Performance: 5.547 ns/day, 4.327 hours/ns, 64.203 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.363 | 15.363 | 15.363 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051301 | 0.051301 | 0.051301 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14933 | 0.14933 | 0.14933 | 0.0 | 0.96 Other | | 0.01195 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138805 ave 138805 max 138805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138805 Ave neighs/atom = 69.4025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.79949952409, Press = -0.626674357533818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8080.0202 -8080.0202 -8159.1105 -8159.1105 306.08758 306.08758 23398.535 23398.535 -1423.4186 -1423.4186 176000 -8078.4812 -8078.4812 -8159.0851 -8159.0851 311.9451 311.9451 23400.237 23400.237 -1599.9927 -1599.9927 Loop time of 16.692 on 1 procs for 1000 steps with 2000 atoms Performance: 5.176 ns/day, 4.637 hours/ns, 59.909 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.398 | 16.398 | 16.398 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071053 | 0.071053 | 0.071053 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21031 | 0.21031 | 0.21031 | 0.0 | 1.26 Other | | 0.01228 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138559 ave 138559 max 138559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138559 Ave neighs/atom = 69.2795 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.782627835465, Press = 0.191067399665121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8078.4812 -8078.4812 -8159.0851 -8159.0851 311.9451 311.9451 23400.237 23400.237 -1599.9927 -1599.9927 177000 -8078.3435 -8078.3435 -8159.0658 -8159.0658 312.4039 312.4039 23344.837 23344.837 2234.4295 2234.4295 Loop time of 14.062 on 1 procs for 1000 steps with 2000 atoms Performance: 6.144 ns/day, 3.906 hours/ns, 71.113 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.832 | 13.832 | 13.832 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060955 | 0.060955 | 0.060955 | 0.0 | 0.43 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15693 | 0.15693 | 0.15693 | 0.0 | 1.12 Other | | 0.0122 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138681 ave 138681 max 138681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138681 Ave neighs/atom = 69.3405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.775839343013, Press = -0.24464811215152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8078.3435 -8078.3435 -8159.0658 -8159.0658 312.4039 312.4039 23344.837 23344.837 2234.4295 2234.4295 178000 -8075.2428 -8075.2428 -8157.6178 -8157.6178 318.79976 318.79976 23391.338 23391.338 -683.92892 -683.92892 Loop time of 14.5878 on 1 procs for 1000 steps with 2000 atoms Performance: 5.923 ns/day, 4.052 hours/ns, 68.550 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.355 | 14.355 | 14.355 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050769 | 0.050769 | 0.050769 | 0.0 | 0.35 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15003 | 0.15003 | 0.15003 | 0.0 | 1.03 Other | | 0.03222 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138985 ave 138985 max 138985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138985 Ave neighs/atom = 69.4925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.769164120504, Press = -0.683879406434293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8075.2428 -8075.2428 -8157.6178 -8157.6178 318.79976 318.79976 23391.338 23391.338 -683.92892 -683.92892 179000 -8079.5145 -8079.5145 -8160.9568 -8160.9568 315.19019 315.19019 23382.775 23382.775 -452.90287 -452.90287 Loop time of 15.4151 on 1 procs for 1000 steps with 2000 atoms Performance: 5.605 ns/day, 4.282 hours/ns, 64.871 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.042 | 15.042 | 15.042 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090967 | 0.090967 | 0.090967 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24996 | 0.24996 | 0.24996 | 0.0 | 1.62 Other | | 0.0322 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138632 ave 138632 max 138632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138632 Ave neighs/atom = 69.316 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.772660405455, Press = -0.150495377863987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8079.5145 -8079.5145 -8160.9568 -8160.9568 315.19019 315.19019 23382.775 23382.775 -452.90287 -452.90287 180000 -8076.5145 -8076.5145 -8157.4413 -8157.4413 313.19504 313.19504 23351.366 23351.366 1972.8959 1972.8959 Loop time of 15.6151 on 1 procs for 1000 steps with 2000 atoms Performance: 5.533 ns/day, 4.338 hours/ns, 64.041 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.403 | 15.403 | 15.403 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051027 | 0.051027 | 0.051027 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12933 | 0.12933 | 0.12933 | 0.0 | 0.83 Other | | 0.03205 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138653 ave 138653 max 138653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138653 Ave neighs/atom = 69.3265 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.774051768322, Press = -0.374597026589602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8076.5145 -8076.5145 -8157.4413 -8157.4413 313.19504 313.19504 23351.366 23351.366 1972.8959 1972.8959 181000 -8077.5899 -8077.5899 -8159.4303 -8159.4303 316.73116 316.73116 23408.962 23408.962 -2155.5102 -2155.5102 Loop time of 15.4925 on 1 procs for 1000 steps with 2000 atoms Performance: 5.577 ns/day, 4.303 hours/ns, 64.548 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.238 | 15.238 | 15.238 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031464 | 0.031464 | 0.031464 | 0.0 | 0.20 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19033 | 0.19033 | 0.19033 | 0.0 | 1.23 Other | | 0.03234 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139078 ave 139078 max 139078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139078 Ave neighs/atom = 69.539 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.793739886807, Press = -0.895382397996014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8077.5899 -8077.5899 -8159.4303 -8159.4303 316.73116 316.73116 23408.962 23408.962 -2155.5102 -2155.5102 182000 -8077.317 -8077.317 -8158.5529 -8158.5529 314.39136 314.39136 23401.159 23401.159 -1632.0979 -1632.0979 Loop time of 14.3595 on 1 procs for 1000 steps with 2000 atoms Performance: 6.017 ns/day, 3.989 hours/ns, 69.640 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.147 | 14.147 | 14.147 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030913 | 0.030913 | 0.030913 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16972 | 0.16972 | 0.16972 | 0.0 | 1.18 Other | | 0.01218 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138584 ave 138584 max 138584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138584 Ave neighs/atom = 69.292 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.79686731015, Press = 0.236470939961287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8077.317 -8077.317 -8158.5529 -8158.5529 314.39136 314.39136 23401.159 23401.159 -1632.0979 -1632.0979 183000 -8077.2927 -8077.2927 -8159.1971 -8159.1971 316.97829 316.97829 23351.611 23351.611 1825.5444 1825.5444 Loop time of 15.7467 on 1 procs for 1000 steps with 2000 atoms Performance: 5.487 ns/day, 4.374 hours/ns, 63.505 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.413 | 15.413 | 15.413 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051204 | 0.051204 | 0.051204 | 0.0 | 0.33 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.27003 | 0.27003 | 0.27003 | 0.0 | 1.71 Other | | 0.01218 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138691 ave 138691 max 138691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138691 Ave neighs/atom = 69.3455 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.81660339149, Press = -0.246565427666136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8077.2927 -8077.2927 -8159.1971 -8159.1971 316.97829 316.97829 23351.611 23351.611 1825.5444 1825.5444 184000 -8078.3276 -8078.3276 -8159.9551 -8159.9551 315.90684 315.90684 23386.173 23386.173 -689.51796 -689.51796 Loop time of 14.6551 on 1 procs for 1000 steps with 2000 atoms Performance: 5.896 ns/day, 4.071 hours/ns, 68.236 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.471 | 14.471 | 14.471 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051111 | 0.051111 | 0.051111 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12027 | 0.12027 | 0.12027 | 0.0 | 0.82 Other | | 0.01222 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138954 ave 138954 max 138954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138954 Ave neighs/atom = 69.477 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.820652653639, Press = -0.718210107716605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8078.3276 -8078.3276 -8159.9551 -8159.9551 315.90684 315.90684 23386.173 23386.173 -689.51796 -689.51796 185000 -8077.6255 -8077.6255 -8161.0181 -8161.0181 322.73809 322.73809 23409.91 23409.91 -2407.3683 -2407.3683 Loop time of 14.7588 on 1 procs for 1000 steps with 2000 atoms Performance: 5.854 ns/day, 4.100 hours/ns, 67.756 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.526 | 14.526 | 14.526 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070986 | 0.070986 | 0.070986 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15013 | 0.15013 | 0.15013 | 0.0 | 1.02 Other | | 0.01216 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138715 ave 138715 max 138715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138715 Ave neighs/atom = 69.3575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.829932845837, Press = -0.150523160043303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8077.6255 -8077.6255 -8161.0181 -8161.0181 322.73809 322.73809 23409.91 23409.91 -2407.3683 -2407.3683 186000 -8081.0135 -8081.0135 -8160.0053 -8160.0053 305.70638 305.70638 23372.009 23372.009 75.362856 75.362856 Loop time of 16.4196 on 1 procs for 1000 steps with 2000 atoms Performance: 5.262 ns/day, 4.561 hours/ns, 60.903 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.169 | 16.169 | 16.169 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070889 | 0.070889 | 0.070889 | 0.0 | 0.43 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14779 | 0.14779 | 0.14779 | 0.0 | 0.90 Other | | 0.03234 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138646 ave 138646 max 138646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138646 Ave neighs/atom = 69.323 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.831622056964, Press = -0.190743356802472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -8081.0135 -8081.0135 -8160.0053 -8160.0053 305.70638 305.70638 23372.009 23372.009 75.362856 75.362856 187000 -8077.4644 -8077.4644 -8159.1041 -8159.1041 315.95418 315.95418 23379.959 23379.959 -113.26796 -113.26796 Loop time of 15.6387 on 1 procs for 1000 steps with 2000 atoms Performance: 5.525 ns/day, 4.344 hours/ns, 63.944 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.404 | 15.404 | 15.404 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071144 | 0.071144 | 0.071144 | 0.0 | 0.45 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15124 | 0.15124 | 0.15124 | 0.0 | 0.97 Other | | 0.01215 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138801 ave 138801 max 138801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138801 Ave neighs/atom = 69.4005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.827048846407, Press = -0.410247945657578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -8077.4644 -8077.4644 -8159.1041 -8159.1041 315.95418 315.95418 23379.959 23379.959 -113.26796 -113.26796 188000 -8081.632 -8081.632 -8160.5477 -8160.5477 305.41215 305.41215 23418.582 23418.582 -3072.8122 -3072.8122 Loop time of 14.8686 on 1 procs for 1000 steps with 2000 atoms Performance: 5.811 ns/day, 4.130 hours/ns, 67.256 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.635 | 14.635 | 14.635 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031117 | 0.031117 | 0.031117 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17076 | 0.17076 | 0.17076 | 0.0 | 1.15 Other | | 0.03217 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138937 ave 138937 max 138937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138937 Ave neighs/atom = 69.4685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.813087213107, Press = -0.185708058967389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -8081.632 -8081.632 -8160.5477 -8160.5477 305.41215 305.41215 23418.582 23418.582 -3072.8122 -3072.8122 189000 -8077.0399 -8077.0399 -8158.4072 -8158.4072 314.89976 314.89976 23349.993 23349.993 1830.0817 1830.0817 Loop time of 16.3995 on 1 procs for 1000 steps with 2000 atoms Performance: 5.268 ns/day, 4.555 hours/ns, 60.978 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.115 | 16.115 | 16.115 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051596 | 0.051596 | 0.051596 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2207 | 0.2207 | 0.2207 | 0.0 | 1.35 Other | | 0.01218 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138601 ave 138601 max 138601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138601 Ave neighs/atom = 69.3005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.804741028219, Press = 0.12704018958897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -8077.0399 -8077.0399 -8158.4072 -8158.4072 314.89976 314.89976 23349.993 23349.993 1830.0817 1830.0817 190000 -8078.7393 -8078.7393 -8159.7398 -8159.7398 313.48012 313.48012 23362.359 23362.359 1191.31 1191.31 Loop time of 14.4315 on 1 procs for 1000 steps with 2000 atoms Performance: 5.987 ns/day, 4.009 hours/ns, 69.293 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.117 | 14.117 | 14.117 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03125 | 0.03125 | 0.03125 | 0.0 | 0.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23065 | 0.23065 | 0.23065 | 0.0 | 1.60 Other | | 0.05219 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139064 ave 139064 max 139064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139064 Ave neighs/atom = 69.532 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.79987801738, Press = -0.50396947152486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -8078.7393 -8078.7393 -8159.7398 -8159.7398 313.48012 313.48012 23362.359 23362.359 1191.31 1191.31 191000 -8075.5537 -8075.5537 -8157.6676 -8157.6676 317.78939 317.78939 23403.259 23403.259 -1120.7128 -1120.7128 Loop time of 14.3575 on 1 procs for 1000 steps with 2000 atoms Performance: 6.018 ns/day, 3.988 hours/ns, 69.650 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.099 | 14.099 | 14.099 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097519 | 0.097519 | 0.097519 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12923 | 0.12923 | 0.12923 | 0.0 | 0.90 Other | | 0.03214 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138962 ave 138962 max 138962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138962 Ave neighs/atom = 69.481 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.800298985535, Press = -0.315828177394659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -8075.5537 -8075.5537 -8157.6676 -8157.6676 317.78939 317.78939 23403.259 23403.259 -1120.7128 -1120.7128 192000 -8080.8741 -8080.8741 -8159.7934 -8159.7934 305.42611 305.42611 23363.242 23363.242 696.52555 696.52555 Loop time of 15.2815 on 1 procs for 1000 steps with 2000 atoms Performance: 5.654 ns/day, 4.245 hours/ns, 65.439 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.088 | 15.088 | 15.088 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031249 | 0.031249 | 0.031249 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15019 | 0.15019 | 0.15019 | 0.0 | 0.98 Other | | 0.01209 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138700 ave 138700 max 138700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138700 Ave neighs/atom = 69.35 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.802692887597, Press = -0.0925302911250653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -8080.8741 -8080.8741 -8159.7934 -8159.7934 305.42611 305.42611 23363.242 23363.242 696.52555 696.52555 193000 -8077.2526 -8077.2526 -8156.8708 -8156.8708 308.13039 308.13039 23379.561 23379.561 198.14293 198.14293 Loop time of 14.2534 on 1 procs for 1000 steps with 2000 atoms Performance: 6.062 ns/day, 3.959 hours/ns, 70.159 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.041 | 14.041 | 14.041 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030833 | 0.030833 | 0.030833 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16983 | 0.16983 | 0.16983 | 0.0 | 1.19 Other | | 0.01203 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138851 ave 138851 max 138851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138851 Ave neighs/atom = 69.4255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.815908776596, Press = -0.360547722194367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -8077.2526 -8077.2526 -8156.8708 -8156.8708 308.13039 308.13039 23379.561 23379.561 198.14293 198.14293 194000 -8076.8413 -8076.8413 -8157.6634 -8157.6634 312.78987 312.78987 23381.79 23381.79 -39.049194 -39.049194 Loop time of 13.9158 on 1 procs for 1000 steps with 2000 atoms Performance: 6.209 ns/day, 3.865 hours/ns, 71.861 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.743 | 13.743 | 13.743 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070964 | 0.070964 | 0.070964 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.089532 | 0.089532 | 0.089532 | 0.0 | 0.64 Other | | 0.01208 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138836 ave 138836 max 138836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138836 Ave neighs/atom = 69.418 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.822087782097, Press = -0.263746435192478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -8076.8413 -8076.8413 -8157.6634 -8157.6634 312.78987 312.78987 23381.79 23381.79 -39.049194 -39.049194 195000 -8078.5508 -8078.5508 -8159.6555 -8159.6555 313.88346 313.88346 23358.968 23358.968 1334.0669 1334.0669 Loop time of 14.7296 on 1 procs for 1000 steps with 2000 atoms Performance: 5.866 ns/day, 4.092 hours/ns, 67.890 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.537 | 14.537 | 14.537 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030821 | 0.030821 | 0.030821 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15007 | 0.15007 | 0.15007 | 0.0 | 1.02 Other | | 0.0121 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138833 ave 138833 max 138833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138833 Ave neighs/atom = 69.4165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.836413628724, Press = -0.278949955389993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -8078.5508 -8078.5508 -8159.6555 -8159.6555 313.88346 313.88346 23358.968 23358.968 1334.0669 1334.0669 196000 -8076.9782 -8076.9782 -8156.6155 -8156.6155 308.20477 308.20477 23399.24 23399.24 -1116.6977 -1116.6977 Loop time of 13.2692 on 1 procs for 1000 steps with 2000 atoms Performance: 6.511 ns/day, 3.686 hours/ns, 75.362 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.097 | 13.097 | 13.097 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030899 | 0.030899 | 0.030899 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12923 | 0.12923 | 0.12923 | 0.0 | 0.97 Other | | 0.0119 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138852 ave 138852 max 138852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138852 Ave neighs/atom = 69.426 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.8386146136, Press = -0.549251177206119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -8076.9782 -8076.9782 -8156.6155 -8156.6155 308.20477 308.20477 23399.24 23399.24 -1116.6977 -1116.6977 197000 -8074.1646 -8074.1646 -8155.1917 -8155.1917 313.58324 313.58324 23412.955 23412.955 -1633.4718 -1633.4718 Loop time of 12.2788 on 1 procs for 1000 steps with 2000 atoms Performance: 7.037 ns/day, 3.411 hours/ns, 81.441 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.087 | 12.087 | 12.087 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030894 | 0.030894 | 0.030894 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12884 | 0.12884 | 0.12884 | 0.0 | 1.05 Other | | 0.03214 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138773 ave 138773 max 138773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138773 Ave neighs/atom = 69.3865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.840166518361, Press = -0.000896031803345619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -8074.1646 -8074.1646 -8155.1917 -8155.1917 313.58324 313.58324 23412.955 23412.955 -1633.4718 -1633.4718 198000 -8079.2186 -8079.2186 -8158.2586 -8158.2586 305.89319 305.89319 23327.226 23327.226 3853.1521 3853.1521 Loop time of 13.9231 on 1 procs for 1000 steps with 2000 atoms Performance: 6.206 ns/day, 3.868 hours/ns, 71.823 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.65 | 13.65 | 13.65 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072 | 0.072 | 0.072 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16952 | 0.16952 | 0.16952 | 0.0 | 1.22 Other | | 0.03197 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138718 ave 138718 max 138718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138718 Ave neighs/atom = 69.359 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.851684978387, Press = -0.0938350695088585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -8079.2186 -8079.2186 -8158.2586 -8158.2586 305.89319 305.89319 23327.226 23327.226 3853.1521 3853.1521 199000 -8075.0895 -8075.0895 -8158.1693 -8158.1693 321.52712 321.52712 23381.927 23381.927 -71.620397 -71.620397 Loop time of 11.7745 on 1 procs for 1000 steps with 2000 atoms Performance: 7.338 ns/day, 3.271 hours/ns, 84.929 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.561 | 11.561 | 11.561 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050464 | 0.050464 | 0.050464 | 0.0 | 0.43 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.15151 | 0.15151 | 0.15151 | 0.0 | 1.29 Other | | 0.01193 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139154 ave 139154 max 139154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139154 Ave neighs/atom = 69.577 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.866074881562, Press = -0.512813847560217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -8075.0895 -8075.0895 -8158.1693 -8158.1693 321.52712 321.52712 23381.927 23381.927 -71.620397 -71.620397 200000 -8078.9034 -8078.9034 -8158.99 -8158.99 309.94334 309.94334 23375.518 23375.518 343.86758 343.86758 Loop time of 12.5299 on 1 procs for 1000 steps with 2000 atoms Performance: 6.896 ns/day, 3.481 hours/ns, 79.809 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.317 | 12.317 | 12.317 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050961 | 0.050961 | 0.050961 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14971 | 0.14971 | 0.14971 | 0.0 | 1.19 Other | | 0.01217 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138865 ave 138865 max 138865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138865 Ave neighs/atom = 69.4325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.880893070485, Press = -0.144203706224617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -8078.9034 -8078.9034 -8158.99 -8158.99 309.94334 309.94334 23375.518 23375.518 343.86758 343.86758 201000 -8075.6644 -8075.6644 -8156.9116 -8156.9116 314.43514 314.43514 23358.071 23358.071 1940.6312 1940.6312 Loop time of 12.3894 on 1 procs for 1000 steps with 2000 atoms Performance: 6.974 ns/day, 3.442 hours/ns, 80.714 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.197 | 12.197 | 12.197 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030864 | 0.030864 | 0.030864 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12925 | 0.12925 | 0.12925 | 0.0 | 1.04 Other | | 0.03211 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138813 ave 138813 max 138813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138813 Ave neighs/atom = 69.4065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.884487667357, Press = -0.385329948515066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -8075.6644 -8075.6644 -8156.9116 -8156.9116 314.43514 314.43514 23358.071 23358.071 1940.6312 1940.6312 202000 -8078.1903 -8078.1903 -8158.8977 -8158.8977 312.3461 312.3461 23406.714 23406.714 -1622.0389 -1622.0389 Loop time of 12.4692 on 1 procs for 1000 steps with 2000 atoms Performance: 6.929 ns/day, 3.464 hours/ns, 80.197 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.253 | 12.253 | 12.253 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09172 | 0.09172 | 0.09172 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11264 | 0.11264 | 0.11264 | 0.0 | 0.90 Other | | 0.01213 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138950 ave 138950 max 138950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138950 Ave neighs/atom = 69.475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.889057876386, Press = -0.535361564221127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -8078.1903 -8078.1903 -8158.8977 -8158.8977 312.3461 312.3461 23406.714 23406.714 -1622.0389 -1622.0389 203000 -8076.6175 -8076.6175 -8156.7489 -8156.7489 310.11661 310.11661 23400.495 23400.495 -1467.5172 -1467.5172 Loop time of 11.5332 on 1 procs for 1000 steps with 2000 atoms Performance: 7.491 ns/day, 3.204 hours/ns, 86.706 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.341 | 11.341 | 11.341 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050972 | 0.050972 | 0.050972 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12941 | 0.12941 | 0.12941 | 0.0 | 1.12 Other | | 0.01199 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138560 ave 138560 max 138560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138560 Ave neighs/atom = 69.28 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.907884161912, Press = -0.200409802218913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -8076.6175 -8076.6175 -8156.7489 -8156.7489 310.11661 310.11661 23400.495 23400.495 -1467.5172 -1467.5172 204000 -8078.1676 -8078.1676 -8158.2499 -8158.2499 309.92675 309.92675 23364.441 23364.441 1149.8423 1149.8423 Loop time of 12.5367 on 1 procs for 1000 steps with 2000 atoms Performance: 6.892 ns/day, 3.482 hours/ns, 79.766 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.353 | 12.353 | 12.353 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030808 | 0.030808 | 0.030808 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14092 | 0.14092 | 0.14092 | 0.0 | 1.12 Other | | 0.01196 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138831 ave 138831 max 138831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138831 Ave neighs/atom = 69.4155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.915243714723, Press = -0.150462298718024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -8078.1676 -8078.1676 -8158.2499 -8158.2499 309.92675 309.92675 23364.441 23364.441 1149.8423 1149.8423 205000 -8078.1904 -8078.1904 -8159.6575 -8159.6575 315.28624 315.28624 23375.6 23375.6 454.18218 454.18218 Loop time of 11.4648 on 1 procs for 1000 steps with 2000 atoms Performance: 7.536 ns/day, 3.185 hours/ns, 87.224 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.271 | 11.271 | 11.271 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03102 | 0.03102 | 0.03102 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13029 | 0.13029 | 0.13029 | 0.0 | 1.14 Other | | 0.03208 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138880 ave 138880 max 138880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138880 Ave neighs/atom = 69.44 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.922833083211, Press = -0.536524165561404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -8078.1904 -8078.1904 -8159.6575 -8159.6575 315.28624 315.28624 23375.6 23375.6 454.18218 454.18218 206000 -8079.9105 -8079.9105 -8161.1957 -8161.1957 314.58214 314.58214 23432.692 23432.692 -3754.233 -3754.233 Loop time of 13.1011 on 1 procs for 1000 steps with 2000 atoms Performance: 6.595 ns/day, 3.639 hours/ns, 76.330 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.868 | 12.868 | 12.868 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050859 | 0.050859 | 0.050859 | 0.0 | 0.39 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.17027 | 0.17027 | 0.17027 | 0.0 | 1.30 Other | | 0.01206 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138822 ave 138822 max 138822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138822 Ave neighs/atom = 69.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.918842801169, Press = -0.318759504234872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -8079.9105 -8079.9105 -8161.1957 -8161.1957 314.58214 314.58214 23432.692 23432.692 -3754.233 -3754.233 207000 -8079.9034 -8079.9034 -8160.3473 -8160.3473 311.32636 311.32636 23347.731 23347.731 2140.7974 2140.7974 Loop time of 12.1667 on 1 procs for 1000 steps with 2000 atoms Performance: 7.101 ns/day, 3.380 hours/ns, 82.191 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.954 | 11.954 | 11.954 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050629 | 0.050629 | 0.050629 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12954 | 0.12954 | 0.12954 | 0.0 | 1.06 Other | | 0.03208 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138482 ave 138482 max 138482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138482 Ave neighs/atom = 69.241 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.923508913195, Press = 0.0079158305800272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -8079.9034 -8079.9034 -8160.3473 -8160.3473 311.32636 311.32636 23347.731 23347.731 2140.7974 2140.7974 208000 -8073.8981 -8073.8981 -8159.4118 -8159.4118 330.94696 330.94696 23356.11 23356.11 1824.8163 1824.8163 Loop time of 13.839 on 1 procs for 1000 steps with 2000 atoms Performance: 6.243 ns/day, 3.844 hours/ns, 72.260 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.627 | 13.627 | 13.627 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030776 | 0.030776 | 0.030776 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16959 | 0.16959 | 0.16959 | 0.0 | 1.23 Other | | 0.01204 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138911 ave 138911 max 138911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138911 Ave neighs/atom = 69.4555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.933592217961, Press = -0.489701899724235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -8073.8981 -8073.8981 -8159.4118 -8159.4118 330.94696 330.94696 23356.11 23356.11 1824.8163 1824.8163 209000 -8078.986 -8078.986 -8159.6806 -8159.6806 312.29644 312.29644 23400.468 23400.468 -1390.9184 -1390.9184 Loop time of 11.4819 on 1 procs for 1000 steps with 2000 atoms Performance: 7.525 ns/day, 3.189 hours/ns, 87.093 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.249 | 11.249 | 11.249 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090935 | 0.090935 | 0.090935 | 0.0 | 0.79 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12993 | 0.12993 | 0.12993 | 0.0 | 1.13 Other | | 0.01196 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138801 ave 138801 max 138801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138801 Ave neighs/atom = 69.4005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.94672792059, Press = -0.344936626816189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -8078.986 -8078.986 -8159.6806 -8159.6806 312.29644 312.29644 23400.468 23400.468 -1390.9184 -1390.9184 210000 -8075.4644 -8075.4644 -8155.8917 -8155.8917 311.26222 311.26222 23356.385 23356.385 1754.1981 1754.1981 Loop time of 12.0658 on 1 procs for 1000 steps with 2000 atoms Performance: 7.161 ns/day, 3.352 hours/ns, 82.879 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.861 | 11.861 | 11.861 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051862 | 0.051862 | 0.051862 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14109 | 0.14109 | 0.14109 | 0.0 | 1.17 Other | | 0.01213 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138695 ave 138695 max 138695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138695 Ave neighs/atom = 69.3475 Neighbor list builds = 0 Dangerous builds = 0 if "${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