# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.518121153116226*${_u_distance} variable latticeconst_converted equal 3.518121153116226*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51812115311623 Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.1812 35.1812 35.1812) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000458956 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevKramerHao_2012_Ni__MO_832600236922_005 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43544.4062775744 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4062775744/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4062775744/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4062775744/(1*1*${_u_distance}) variable V0_metal equal 43544.4062775744/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43544.4062775744*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43544.4062775744 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17411.179 -17411.179 -17542.035 -17542.035 253.15 253.15 43544.406 43544.406 3209.7638 3209.7638 1000 -17275.696 -17275.696 -17406.302 -17406.302 252.6657 252.6657 43862.136 43862.136 -719.2037 -719.2037 Loop time of 46.7495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.848 ns/day, 12.986 hours/ns, 21.391 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.939 | 45.939 | 45.939 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18524 | 0.18524 | 0.18524 | 0.0 | 0.40 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.56364 | 0.56364 | 0.56364 | 0.0 | 1.21 Other | | 0.06151 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17275.696 -17275.696 -17406.302 -17406.302 252.6657 252.6657 43862.136 43862.136 -719.2037 -719.2037 2000 -17282.473 -17282.473 -17411.594 -17411.594 249.79383 249.79383 43832.129 43832.129 -6.6528512 -6.6528512 Loop time of 46.418 on 1 procs for 1000 steps with 4000 atoms Performance: 1.861 ns/day, 12.894 hours/ns, 21.543 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.694 | 45.694 | 45.694 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18757 | 0.18757 | 0.18757 | 0.0 | 0.40 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.41391 | 0.41391 | 0.41391 | 0.0 | 0.89 Other | | 0.1222 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790956 ave 790956 max 790956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790956 Ave neighs/atom = 197.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17282.473 -17282.473 -17411.594 -17411.594 249.79383 249.79383 43832.129 43832.129 -6.6528512 -6.6528512 3000 -17282.807 -17282.807 -17412.602 -17412.602 251.09746 251.09746 43796.965 43796.965 1242.2192 1242.2192 Loop time of 44.5589 on 1 procs for 1000 steps with 4000 atoms Performance: 1.939 ns/day, 12.377 hours/ns, 22.442 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.994 | 43.994 | 43.994 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15334 | 0.15334 | 0.15334 | 0.0 | 0.34 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.38992 | 0.38992 | 0.38992 | 0.0 | 0.88 Other | | 0.02154 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791214 ave 791214 max 791214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791214 Ave neighs/atom = 197.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17282.807 -17282.807 -17412.602 -17412.602 251.09746 251.09746 43796.965 43796.965 1242.2192 1242.2192 4000 -17279.48 -17279.48 -17407.542 -17407.542 247.7448 247.7448 43864.952 43864.952 -1021.1253 -1021.1253 Loop time of 44.8125 on 1 procs for 1000 steps with 4000 atoms Performance: 1.928 ns/day, 12.448 hours/ns, 22.315 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.089 | 44.089 | 44.089 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13318 | 0.13318 | 0.13318 | 0.0 | 0.30 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.56898 | 0.56898 | 0.56898 | 0.0 | 1.27 Other | | 0.02126 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791912 ave 791912 max 791912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791912 Ave neighs/atom = 197.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17279.48 -17279.48 -17407.542 -17407.542 247.7448 247.7448 43864.952 43864.952 -1021.1253 -1021.1253 5000 -17283.778 -17283.778 -17414.308 -17414.308 252.51775 252.51775 43831.94 43831.94 -61.32312 -61.32312 Loop time of 45.4472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.901 ns/day, 12.624 hours/ns, 22.004 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.742 | 44.742 | 44.742 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14312 | 0.14312 | 0.14312 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.5204 | 0.5204 | 0.5204 | 0.0 | 1.15 Other | | 0.04142 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790274 ave 790274 max 790274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790274 Ave neighs/atom = 197.569 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.065168532973, Press = -330.373592365173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17283.778 -17283.778 -17414.308 -17414.308 252.51775 252.51775 43831.94 43831.94 -61.32312 -61.32312 6000 -17279.684 -17279.684 -17411.11 -17411.11 254.25339 254.25339 43821.943 43821.943 426.7442 426.7442 Loop time of 45.9963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.878 ns/day, 12.777 hours/ns, 21.741 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.255 | 45.255 | 45.255 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13303 | 0.13303 | 0.13303 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.50734 | 0.50734 | 0.50734 | 0.0 | 1.10 Other | | 0.1013 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791778 ave 791778 max 791778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791778 Ave neighs/atom = 197.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.688433463175, Press = 32.8360470960734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17279.684 -17279.684 -17411.11 -17411.11 254.25339 254.25339 43821.943 43821.943 426.7442 426.7442 7000 -17284.44 -17284.44 -17410.801 -17410.801 244.45413 244.45413 43897.433 43897.433 -2545.0102 -2545.0102 Loop time of 45.7696 on 1 procs for 1000 steps with 4000 atoms Performance: 1.888 ns/day, 12.714 hours/ns, 21.849 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.111 | 45.111 | 45.111 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11314 | 0.11314 | 0.11314 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50408 | 0.50408 | 0.50408 | 0.0 | 1.10 Other | | 0.04128 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791322 ave 791322 max 791322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791322 Ave neighs/atom = 197.831 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.973259695817, Press = -32.1089657613288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17284.44 -17284.44 -17410.801 -17410.801 244.45413 244.45413 43897.433 43897.433 -2545.0102 -2545.0102 8000 -17281.467 -17281.467 -17409.403 -17409.403 247.49929 247.49929 43792.836 43792.836 1614.5697 1614.5697 Loop time of 41.8354 on 1 procs for 1000 steps with 4000 atoms Performance: 2.065 ns/day, 11.621 hours/ns, 23.903 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.071 | 41.071 | 41.071 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16236 | 0.16236 | 0.16236 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50392 | 0.50392 | 0.50392 | 0.0 | 1.20 Other | | 0.09847 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789878 ave 789878 max 789878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789878 Ave neighs/atom = 197.47 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.847468225815, Press = -4.46871545433481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17281.467 -17281.467 -17409.403 -17409.403 247.49929 247.49929 43792.836 43792.836 1614.5697 1614.5697 9000 -17276.654 -17276.654 -17413.994 -17413.994 265.69225 265.69225 43835.561 43835.561 -129.13758 -129.13758 Loop time of 45.3518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.905 ns/day, 12.598 hours/ns, 22.050 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.652 | 44.652 | 44.652 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17354 | 0.17354 | 0.17354 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44507 | 0.44507 | 0.44507 | 0.0 | 0.98 Other | | 0.08155 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791450 ave 791450 max 791450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791450 Ave neighs/atom = 197.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.942473836664, Press = -1.71728447993655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17276.654 -17276.654 -17413.994 -17413.994 265.69225 265.69225 43835.561 43835.561 -129.13758 -129.13758 10000 -17282.86 -17282.86 -17410.628 -17410.628 247.17583 247.17583 43863.108 43863.108 -1135.6912 -1135.6912 Loop time of 43.5158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.985 ns/day, 12.088 hours/ns, 22.980 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.891 | 42.891 | 42.891 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17396 | 0.17396 | 0.17396 | 0.0 | 0.40 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.42909 | 0.42909 | 0.42909 | 0.0 | 0.99 Other | | 0.0216 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791250 ave 791250 max 791250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791250 Ave neighs/atom = 197.812 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.173845188233, Press = -0.725521938430059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17282.86 -17282.86 -17410.628 -17410.628 247.17583 247.17583 43863.108 43863.108 -1135.6912 -1135.6912 11000 -17282.313 -17282.313 -17412.742 -17412.742 252.32467 252.32467 43824.571 43824.571 321.82281 321.82281 Loop time of 41.9228 on 1 procs for 1000 steps with 4000 atoms Performance: 2.061 ns/day, 11.645 hours/ns, 23.853 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.258 | 41.258 | 41.258 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13387 | 0.13387 | 0.13387 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48991 | 0.48991 | 0.48991 | 0.0 | 1.17 Other | | 0.04138 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790736 ave 790736 max 790736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790736 Ave neighs/atom = 197.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.072288090408, Press = -6.46809120807096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17282.313 -17282.313 -17412.742 -17412.742 252.32467 252.32467 43824.571 43824.571 321.82281 321.82281 12000 -17285.287 -17285.287 -17416.996 -17416.996 254.79889 254.79889 43796.053 43796.053 1088.8656 1088.8656 Loop time of 42.7583 on 1 procs for 1000 steps with 4000 atoms Performance: 2.021 ns/day, 11.877 hours/ns, 23.387 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.09 | 42.09 | 42.09 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11347 | 0.11347 | 0.11347 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49354 | 0.49354 | 0.49354 | 0.0 | 1.15 Other | | 0.0613 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791556 ave 791556 max 791556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791556 Ave neighs/atom = 197.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.773060655327, Press = 5.92313947209373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17285.287 -17285.287 -17416.996 -17416.996 254.79889 254.79889 43796.053 43796.053 1088.8656 1088.8656 13000 -17281.454 -17281.454 -17411.485 -17411.485 251.55284 251.55284 43883.52 43883.52 -1903.1021 -1903.1021 Loop time of 39.5698 on 1 procs for 1000 steps with 4000 atoms Performance: 2.183 ns/day, 10.992 hours/ns, 25.272 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39 | 39 | 39 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12328 | 0.12328 | 0.12328 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40466 | 0.40466 | 0.40466 | 0.0 | 1.02 Other | | 0.04141 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791900 ave 791900 max 791900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791900 Ave neighs/atom = 197.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.758311546414, Press = 0.17136336163638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17281.454 -17281.454 -17411.485 -17411.485 251.55284 251.55284 43883.52 43883.52 -1903.1021 -1903.1021 14000 -17284.365 -17284.365 -17413.43 -17413.43 249.68594 249.68594 43815.982 43815.982 421.0306 421.0306 Loop time of 40.7102 on 1 procs for 1000 steps with 4000 atoms Performance: 2.122 ns/day, 11.308 hours/ns, 24.564 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.099 | 40.099 | 40.099 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11373 | 0.11373 | 0.11373 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38592 | 0.38592 | 0.38592 | 0.0 | 0.95 Other | | 0.1117 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790602 ave 790602 max 790602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790602 Ave neighs/atom = 197.65 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.598341677285, Press = -5.74272289144769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17284.365 -17284.365 -17413.43 -17413.43 249.68594 249.68594 43815.982 43815.982 421.0306 421.0306 15000 -17281.246 -17281.246 -17409.929 -17409.929 248.945 248.945 43801 43801 1272.5211 1272.5211 Loop time of 40.1254 on 1 procs for 1000 steps with 4000 atoms Performance: 2.153 ns/day, 11.146 hours/ns, 24.922 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.479 | 39.479 | 39.479 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13348 | 0.13348 | 0.13348 | 0.0 | 0.33 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.45126 | 0.45126 | 0.45126 | 0.0 | 1.12 Other | | 0.06167 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791624 ave 791624 max 791624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791624 Ave neighs/atom = 197.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.683806918885, Press = 1.54857139298979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17281.246 -17281.246 -17409.929 -17409.929 248.945 248.945 43801 43801 1272.5211 1272.5211 16000 -17283.928 -17283.928 -17413.847 -17413.847 251.33872 251.33872 43862.443 43862.443 -1227.8738 -1227.8738 Loop time of 45.4456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.901 ns/day, 12.624 hours/ns, 22.004 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.899 | 44.899 | 44.899 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080405 | 0.080405 | 0.080405 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4048 | 0.4048 | 0.4048 | 0.0 | 0.89 Other | | 0.06149 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791002 ave 791002 max 791002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791002 Ave neighs/atom = 197.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.686497565818, Press = -0.374571124519035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17283.928 -17283.928 -17413.847 -17413.847 251.33872 251.33872 43862.443 43862.443 -1227.8738 -1227.8738 17000 -17280.285 -17280.285 -17412.372 -17412.372 255.53084 255.53084 43826.479 43826.479 272.43082 272.43082 Loop time of 45.9912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.879 ns/day, 12.775 hours/ns, 21.743 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.421 | 45.421 | 45.421 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15385 | 0.15385 | 0.15385 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36486 | 0.36486 | 0.36486 | 0.0 | 0.79 Other | | 0.05146 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791130 ave 791130 max 791130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791130 Ave neighs/atom = 197.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.631842611004, Press = -4.69200621740266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17280.285 -17280.285 -17412.372 -17412.372 255.53084 255.53084 43826.479 43826.479 272.43082 272.43082 18000 -17283.093 -17283.093 -17412.824 -17412.824 250.97275 250.97275 43752.159 43752.159 3096.1945 3096.1945 Loop time of 46.2315 on 1 procs for 1000 steps with 4000 atoms Performance: 1.869 ns/day, 12.842 hours/ns, 21.630 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.47 | 45.47 | 45.47 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14368 | 0.14368 | 0.14368 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55619 | 0.55619 | 0.55619 | 0.0 | 1.20 Other | | 0.06168 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791484 ave 791484 max 791484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791484 Ave neighs/atom = 197.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.555051723705, Press = 5.28097050186884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17283.093 -17283.093 -17412.824 -17412.824 250.97275 250.97275 43752.159 43752.159 3096.1945 3096.1945 19000 -17278.444 -17278.444 -17410.351 -17410.351 255.18311 255.18311 43874.121 43874.121 -1613.2274 -1613.2274 Loop time of 45.2962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.907 ns/day, 12.582 hours/ns, 22.077 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.586 | 44.586 | 44.586 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093737 | 0.093737 | 0.093737 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52509 | 0.52509 | 0.52509 | 0.0 | 1.16 Other | | 0.09137 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792178 ave 792178 max 792178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792178 Ave neighs/atom = 198.044 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.65503350914, Press = -0.473821495060562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17278.444 -17278.444 -17410.351 -17410.351 255.18311 255.18311 43874.121 43874.121 -1613.2274 -1613.2274 20000 -17280.267 -17280.267 -17411.215 -17411.215 253.32822 253.32822 43819.443 43819.443 492.52083 492.52083 Loop time of 45.7548 on 1 procs for 1000 steps with 4000 atoms Performance: 1.888 ns/day, 12.710 hours/ns, 21.856 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.992 | 44.992 | 44.992 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11307 | 0.11307 | 0.11307 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.58787 | 0.58787 | 0.58787 | 0.0 | 1.28 Other | | 0.06154 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791030 ave 791030 max 791030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791030 Ave neighs/atom = 197.757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.706858528767, Press = -1.72790445139164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17280.267 -17280.267 -17411.215 -17411.215 253.32822 253.32822 43819.443 43819.443 492.52083 492.52083 21000 -17281.75 -17281.75 -17411.09 -17411.09 250.21798 250.21798 43825.8 43825.8 142.51404 142.51404 Loop time of 46.7599 on 1 procs for 1000 steps with 4000 atoms Performance: 1.848 ns/day, 12.989 hours/ns, 21.386 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.055 | 46.055 | 46.055 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093554 | 0.093554 | 0.093554 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.54924 | 0.54924 | 0.54924 | 0.0 | 1.17 Other | | 0.06179 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791420 ave 791420 max 791420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791420 Ave neighs/atom = 197.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.855965099966, Press = -0.115647032984022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17281.75 -17281.75 -17411.09 -17411.09 250.21798 250.21798 43825.8 43825.8 142.51404 142.51404 22000 -17279.387 -17279.387 -17410.747 -17410.747 254.12651 254.12651 43872.242 43872.242 -1487.1814 -1487.1814 Loop time of 44.6058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.937 ns/day, 12.390 hours/ns, 22.419 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.096 | 44.096 | 44.096 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093362 | 0.093362 | 0.093362 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37544 | 0.37544 | 0.37544 | 0.0 | 0.84 Other | | 0.04138 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791372 ave 791372 max 791372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791372 Ave neighs/atom = 197.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.884515878078, Press = -0.338817162433277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17279.387 -17279.387 -17410.747 -17410.747 254.12651 254.12651 43872.242 43872.242 -1487.1814 -1487.1814 23000 -17280.263 -17280.263 -17411.39 -17411.39 253.67258 253.67258 43811.715 43811.715 869.78873 869.78873 Loop time of 45.5843 on 1 procs for 1000 steps with 4000 atoms Performance: 1.895 ns/day, 12.662 hours/ns, 21.937 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.99 | 44.99 | 44.99 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15311 | 0.15311 | 0.15311 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40012 | 0.40012 | 0.40012 | 0.0 | 0.88 Other | | 0.04142 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790912 ave 790912 max 790912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790912 Ave neighs/atom = 197.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.835623129988, Press = -3.94926131390198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17280.263 -17280.263 -17411.39 -17411.39 253.67258 253.67258 43811.715 43811.715 869.78873 869.78873 24000 -17283.419 -17283.419 -17412.217 -17412.217 249.16785 249.16785 43785.964 43785.964 1689.4768 1689.4768 Loop time of 49.835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.734 ns/day, 13.843 hours/ns, 20.066 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.031 | 49.031 | 49.031 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19146 | 0.19146 | 0.19146 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55203 | 0.55203 | 0.55203 | 0.0 | 1.11 Other | | 0.06081 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791604 ave 791604 max 791604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791604 Ave neighs/atom = 197.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.796938608479, Press = 1.24227109355868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17283.419 -17283.419 -17412.217 -17412.217 249.16785 249.16785 43785.964 43785.964 1689.4768 1689.4768 25000 -17280.171 -17280.171 -17410.841 -17410.841 252.79072 252.79072 43877.145 43877.145 -1725.0858 -1725.0858 Loop time of 52.2653 on 1 procs for 1000 steps with 4000 atoms Performance: 1.653 ns/day, 14.518 hours/ns, 19.133 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.361 | 51.361 | 51.361 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11386 | 0.11386 | 0.11386 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.65831 | 0.65831 | 0.65831 | 0.0 | 1.26 Other | | 0.1318 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791954 ave 791954 max 791954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791954 Ave neighs/atom = 197.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.809229682595, Press = 0.169672677280928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17280.171 -17280.171 -17410.841 -17410.841 252.79072 252.79072 43877.145 43877.145 -1725.0858 -1725.0858 26000 -17278.482 -17278.482 -17407.275 -17407.275 249.15957 249.15957 43822.99 43822.99 495.54491 495.54491 Loop time of 52.6919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.640 ns/day, 14.637 hours/ns, 18.978 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.862 | 51.862 | 51.862 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17634 | 0.17634 | 0.17634 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.61184 | 0.61184 | 0.61184 | 0.0 | 1.16 Other | | 0.04193 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790742 ave 790742 max 790742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790742 Ave neighs/atom = 197.685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.852674657648, Press = -1.87568718687421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17278.482 -17278.482 -17407.275 -17407.275 249.15957 249.15957 43822.99 43822.99 495.54491 495.54491 27000 -17281.351 -17281.351 -17411.343 -17411.343 251.47751 251.47751 43811.525 43811.525 747.53185 747.53185 Loop time of 50.7442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.096 hours/ns, 19.707 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.113 | 50.113 | 50.113 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17388 | 0.17388 | 0.17388 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41595 | 0.41595 | 0.41595 | 0.0 | 0.82 Other | | 0.04161 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791190 ave 791190 max 791190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791190 Ave neighs/atom = 197.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.945844095804, Press = 1.32101328871411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17281.351 -17281.351 -17411.343 -17411.343 251.47751 251.47751 43811.525 43811.525 747.53185 747.53185 28000 -17281.905 -17281.905 -17411.336 -17411.336 250.39313 250.39313 43870.439 43870.439 -1478.3817 -1478.3817 Loop time of 53.3526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.619 ns/day, 14.820 hours/ns, 18.743 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.469 | 52.469 | 52.469 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18367 | 0.18367 | 0.18367 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.63879 | 0.63879 | 0.63879 | 0.0 | 1.20 Other | | 0.06142 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791614 ave 791614 max 791614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791614 Ave neighs/atom = 197.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.934865353167, Press = -0.709174131632045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17281.905 -17281.905 -17411.336 -17411.336 250.39313 250.39313 43870.439 43870.439 -1478.3817 -1478.3817 29000 -17285.121 -17285.121 -17413.189 -17413.189 247.7556 247.7556 43803.598 43803.598 1007.5542 1007.5542 Loop time of 52.2848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.652 ns/day, 14.524 hours/ns, 19.126 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.586 | 51.586 | 51.586 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093947 | 0.093947 | 0.093947 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49885 | 0.49885 | 0.49885 | 0.0 | 0.95 Other | | 0.106 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790764 ave 790764 max 790764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790764 Ave neighs/atom = 197.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.90760221139, Press = -1.27562257705283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17285.121 -17285.121 -17413.189 -17413.189 247.7556 247.7556 43803.598 43803.598 1007.5542 1007.5542 30000 -17279.761 -17279.761 -17411.813 -17411.813 255.46214 255.46214 43829.045 43829.045 212.20519 212.20519 Loop time of 52.1043 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.473 hours/ns, 19.192 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.196 | 51.196 | 51.196 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18096 | 0.18096 | 0.18096 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.60592 | 0.60592 | 0.60592 | 0.0 | 1.16 Other | | 0.1216 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791770 ave 791770 max 791770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791770 Ave neighs/atom = 197.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.881850523505, Press = 3.48206036771845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17279.761 -17279.761 -17411.813 -17411.813 255.46214 255.46214 43829.045 43829.045 212.20519 212.20519 31000 -17281.395 -17281.395 -17411.239 -17411.239 251.19223 251.19223 43866.047 43866.047 -1289.4586 -1289.4586 Loop time of 52.3561 on 1 procs for 1000 steps with 4000 atoms Performance: 1.650 ns/day, 14.543 hours/ns, 19.100 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.401 | 51.401 | 51.401 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18787 | 0.18787 | 0.18787 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.59506 | 0.59506 | 0.59506 | 0.0 | 1.14 Other | | 0.1718 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791504 ave 791504 max 791504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791504 Ave neighs/atom = 197.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.879826664581, Press = -1.38503465882057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17281.395 -17281.395 -17411.239 -17411.239 251.19223 251.19223 43866.047 43866.047 -1289.4586 -1289.4586 32000 -17283.744 -17283.744 -17413.858 -17413.858 251.71343 251.71343 43809.555 43809.555 701.82267 701.82267 Loop time of 53.3497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.620 ns/day, 14.819 hours/ns, 18.744 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.562 | 52.562 | 52.562 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1682 | 0.1682 | 0.1682 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.51754 | 0.51754 | 0.51754 | 0.0 | 0.97 Other | | 0.1018 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791088 ave 791088 max 791088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791088 Ave neighs/atom = 197.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.884099756689, Press = -0.635222907199056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17283.744 -17283.744 -17413.858 -17413.858 251.71343 251.71343 43809.555 43809.555 701.82267 701.82267 33000 -17279.756 -17279.756 -17410.729 -17410.729 253.37625 253.37625 43823.741 43823.741 413.70201 413.70201 Loop time of 52.5986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.643 ns/day, 14.611 hours/ns, 19.012 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.781 | 51.781 | 51.781 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17484 | 0.17484 | 0.17484 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.54129 | 0.54129 | 0.54129 | 0.0 | 1.03 Other | | 0.1017 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791782 ave 791782 max 791782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791782 Ave neighs/atom = 197.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.849812863004, Press = 0.685092164493924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17279.756 -17279.756 -17410.729 -17410.729 253.37625 253.37625 43823.741 43823.741 413.70201 413.70201 34000 -17285.919 -17285.919 -17415.152 -17415.152 250.01072 250.01072 43857.883 43857.883 -1162.427 -1162.427 Loop time of 52.5684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.644 ns/day, 14.602 hours/ns, 19.023 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.852 | 51.852 | 51.852 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11707 | 0.11707 | 0.11707 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.5172 | 0.5172 | 0.5172 | 0.0 | 0.98 Other | | 0.08172 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791198 ave 791198 max 791198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791198 Ave neighs/atom = 197.799 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.815564785299, Press = -1.21061029299693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17285.919 -17285.919 -17415.152 -17415.152 250.01072 250.01072 43857.883 43857.883 -1162.427 -1162.427 35000 -17280.919 -17280.919 -17411.831 -17411.831 253.25856 253.25856 43735.768 43735.768 3832.6069 3832.6069 Loop time of 49.8777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.732 ns/day, 13.855 hours/ns, 20.049 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.027 | 49.027 | 49.027 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16376 | 0.16376 | 0.16376 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.62582 | 0.62582 | 0.62582 | 0.0 | 1.25 Other | | 0.06157 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791162 ave 791162 max 791162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791162 Ave neighs/atom = 197.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.790239190907, Press = -0.189035121169821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17280.919 -17280.919 -17411.831 -17411.831 253.25856 253.25856 43735.768 43735.768 3832.6069 3832.6069 36000 -17281.096 -17281.096 -17412.619 -17412.619 254.44039 254.44039 43849.539 43849.539 -706.79653 -706.79653 Loop time of 51.4439 on 1 procs for 1000 steps with 4000 atoms Performance: 1.680 ns/day, 14.290 hours/ns, 19.439 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.732 | 50.732 | 50.732 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12386 | 0.12386 | 0.12386 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54663 | 0.54663 | 0.54663 | 0.0 | 1.06 Other | | 0.0416 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792138 ave 792138 max 792138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792138 Ave neighs/atom = 198.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.792418246477, Press = 1.28801718864595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17281.096 -17281.096 -17412.619 -17412.619 254.44039 254.44039 43849.539 43849.539 -706.79653 -706.79653 37000 -17280.679 -17280.679 -17410.714 -17410.714 251.56037 251.56037 43862.279 43862.279 -1151.4369 -1151.4369 Loop time of 49.8985 on 1 procs for 1000 steps with 4000 atoms Performance: 1.732 ns/day, 13.861 hours/ns, 20.041 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.267 | 49.267 | 49.267 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054359 | 0.054359 | 0.054359 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.55545 | 0.55545 | 0.55545 | 0.0 | 1.11 Other | | 0.02159 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791336 ave 791336 max 791336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791336 Ave neighs/atom = 197.834 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.858513026594, Press = -1.2473161943991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17280.679 -17280.679 -17410.714 -17410.714 251.56037 251.56037 43862.279 43862.279 -1151.4369 -1151.4369 38000 -17279.433 -17279.433 -17411.457 -17411.457 255.40838 255.40838 43795.551 43795.551 1457.1555 1457.1555 Loop time of 49.4188 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.727 hours/ns, 20.235 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.816 | 48.816 | 48.816 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21365 | 0.21365 | 0.21365 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32738 | 0.32738 | 0.32738 | 0.0 | 0.66 Other | | 0.0613 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791116 ave 791116 max 791116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791116 Ave neighs/atom = 197.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.857018157251, Press = 0.303363528458787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17279.433 -17279.433 -17411.457 -17411.457 255.40838 255.40838 43795.551 43795.551 1457.1555 1457.1555 39000 -17283.519 -17283.519 -17411.859 -17411.859 248.28325 248.28325 43849.805 43849.805 -682.10463 -682.10463 Loop time of 50.3031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.718 ns/day, 13.973 hours/ns, 19.879 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.492 | 49.492 | 49.492 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19381 | 0.19381 | 0.19381 | 0.0 | 0.39 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.46519 | 0.46519 | 0.46519 | 0.0 | 0.92 Other | | 0.1517 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791680 ave 791680 max 791680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791680 Ave neighs/atom = 197.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.832402634481, Press = 0.499054479423311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17283.519 -17283.519 -17411.859 -17411.859 248.28325 248.28325 43849.805 43849.805 -682.10463 -682.10463 40000 -17282.044 -17282.044 -17413.741 -17413.741 254.77667 254.77667 43848.283 43848.283 -714.03175 -714.03175 Loop time of 50.7982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.111 hours/ns, 19.686 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.971 | 49.971 | 49.971 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20512 | 0.20512 | 0.20512 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.57995 | 0.57995 | 0.57995 | 0.0 | 1.14 Other | | 0.04168 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790976 ave 790976 max 790976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790976 Ave neighs/atom = 197.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.812695999172, Press = -1.28738856045377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17282.044 -17282.044 -17413.741 -17413.741 254.77667 254.77667 43848.283 43848.283 -714.03175 -714.03175 41000 -17285.082 -17285.082 -17415.179 -17415.179 251.68178 251.68178 43753.821 43753.821 2852.3247 2852.3247 Loop time of 48.9275 on 1 procs for 1000 steps with 4000 atoms Performance: 1.766 ns/day, 13.591 hours/ns, 20.438 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.187 | 48.187 | 48.187 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093107 | 0.093107 | 0.093107 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.54559 | 0.54559 | 0.54559 | 0.0 | 1.12 Other | | 0.1014 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791360 ave 791360 max 791360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791360 Ave neighs/atom = 197.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.832016501682, Press = 0.334368903865379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17285.082 -17285.082 -17415.179 -17415.179 251.68178 251.68178 43753.821 43753.821 2852.3247 2852.3247 42000 -17280.342 -17280.342 -17412.458 -17412.458 255.58725 255.58725 43869.307 43869.307 -1360.2664 -1360.2664 Loop time of 49.1899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.756 ns/day, 13.664 hours/ns, 20.329 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.408 | 48.408 | 48.408 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1136 | 0.1136 | 0.1136 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.60641 | 0.60641 | 0.60641 | 0.0 | 1.23 Other | | 0.06162 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792498 ave 792498 max 792498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792498 Ave neighs/atom = 198.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.811167071258, Press = 1.08399672882444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17280.342 -17280.342 -17412.458 -17412.458 255.58725 255.58725 43869.307 43869.307 -1360.2664 -1360.2664 43000 -17282.712 -17282.712 -17414.595 -17414.595 255.13625 255.13625 43841.158 43841.158 -338.90223 -338.90223 Loop time of 49.6739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.739 ns/day, 13.798 hours/ns, 20.131 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.011 | 49.011 | 49.011 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19409 | 0.19409 | 0.19409 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42616 | 0.42616 | 0.42616 | 0.0 | 0.86 Other | | 0.04231 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790832 ave 790832 max 790832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790832 Ave neighs/atom = 197.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.818233768587, Press = -0.51384683798834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17282.712 -17282.712 -17414.595 -17414.595 255.13625 255.13625 43841.158 43841.158 -338.90223 -338.90223 44000 -17281.364 -17281.364 -17412.71 -17412.71 254.09921 254.09921 43822.085 43822.085 452.53342 452.53342 Loop time of 49.4086 on 1 procs for 1000 steps with 4000 atoms Performance: 1.749 ns/day, 13.725 hours/ns, 20.239 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.807 | 48.807 | 48.807 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11376 | 0.11376 | 0.11376 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40589 | 0.40589 | 0.40589 | 0.0 | 0.82 Other | | 0.08173 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791206 ave 791206 max 791206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791206 Ave neighs/atom = 197.802 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.874031624816, Press = -0.0187013292988264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17281.364 -17281.364 -17412.71 -17412.71 254.09921 254.09921 43822.085 43822.085 452.53342 452.53342 45000 -17278.043 -17278.043 -17411.328 -17411.328 257.84878 257.84878 43852.705 43852.705 -625.71422 -625.71422 Loop time of 46.759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.848 ns/day, 12.989 hours/ns, 21.386 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.877 | 45.877 | 45.877 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19404 | 0.19404 | 0.19404 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.62593 | 0.62593 | 0.62593 | 0.0 | 1.34 Other | | 0.06148 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791288 ave 791288 max 791288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791288 Ave neighs/atom = 197.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.893154843915, Press = 0.381424238447422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17278.043 -17278.043 -17411.328 -17411.328 257.84878 257.84878 43852.705 43852.705 -625.71422 -625.71422 46000 -17281.656 -17281.656 -17412.689 -17412.689 253.49213 253.49213 43843.207 43843.207 -286.5443 -286.5443 Loop time of 46.623 on 1 procs for 1000 steps with 4000 atoms Performance: 1.853 ns/day, 12.951 hours/ns, 21.449 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.028 | 46.028 | 46.028 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10393 | 0.10393 | 0.10393 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40996 | 0.40996 | 0.40996 | 0.0 | 0.88 Other | | 0.08154 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791136 ave 791136 max 791136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791136 Ave neighs/atom = 197.784 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.877674410654, Press = -0.625535119757017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17281.656 -17281.656 -17412.689 -17412.689 253.49213 253.49213 43843.207 43843.207 -286.5443 -286.5443 47000 -17278.315 -17278.315 -17408.322 -17408.322 251.50733 251.50733 43816.715 43816.715 888.63414 888.63414 Loop time of 45.3684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.602 hours/ns, 22.042 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.739 | 44.739 | 44.739 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15179 | 0.15179 | 0.15179 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45565 | 0.45565 | 0.45565 | 0.0 | 1.00 Other | | 0.02147 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791060 ave 791060 max 791060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791060 Ave neighs/atom = 197.765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.88994514441, Press = 0.808546049569034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17278.315 -17278.315 -17408.322 -17408.322 251.50733 251.50733 43816.715 43816.715 888.63414 888.63414 48000 -17281.87 -17281.87 -17410.957 -17410.957 249.72803 249.72803 43880.754 43880.754 -1708.8924 -1708.8924 Loop time of 44.4858 on 1 procs for 1000 steps with 4000 atoms Performance: 1.942 ns/day, 12.357 hours/ns, 22.479 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.71 | 43.71 | 43.71 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14357 | 0.14357 | 0.14357 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.57296 | 0.57296 | 0.57296 | 0.0 | 1.29 Other | | 0.05911 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791072 ave 791072 max 791072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791072 Ave neighs/atom = 197.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.917818400407, Press = -0.234419048828995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17281.87 -17281.87 -17410.957 -17410.957 249.72803 249.72803 43880.754 43880.754 -1708.8924 -1708.8924 49000 -17278.446 -17278.446 -17409.99 -17409.99 254.48122 254.48122 43813.766 43813.766 873.95389 873.95389 Loop time of 44.1357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.958 ns/day, 12.260 hours/ns, 22.657 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.445 | 43.445 | 43.445 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12404 | 0.12404 | 0.12404 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49743 | 0.49743 | 0.49743 | 0.0 | 1.13 Other | | 0.06967 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790560 ave 790560 max 790560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790560 Ave neighs/atom = 197.64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.932792035828, Press = -0.825587709674095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17278.446 -17278.446 -17409.99 -17409.99 254.48122 254.48122 43813.766 43813.766 873.95389 873.95389 50000 -17284.468 -17284.468 -17413.037 -17413.037 248.72701 248.72701 43805.216 43805.216 890.25937 890.25937 Loop time of 43.4197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.990 ns/day, 12.061 hours/ns, 23.031 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.712 | 42.712 | 42.712 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098917 | 0.098917 | 0.098917 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48553 | 0.48553 | 0.48553 | 0.0 | 1.12 Other | | 0.1231 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791258 ave 791258 max 791258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791258 Ave neighs/atom = 197.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.90300472129, Press = 0.435776102137653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17284.468 -17284.468 -17413.037 -17413.037 248.72701 248.72701 43805.216 43805.216 890.25937 890.25937 51000 -17282.314 -17282.314 -17413.729 -17413.729 254.23042 254.23042 43845.655 43845.655 -634.77814 -634.77814 Loop time of 42.2933 on 1 procs for 1000 steps with 4000 atoms Performance: 2.043 ns/day, 11.748 hours/ns, 23.644 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.689 | 41.689 | 41.689 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15298 | 0.15298 | 0.15298 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40998 | 0.40998 | 0.40998 | 0.0 | 0.97 Other | | 0.04133 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791590 ave 791590 max 791590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791590 Ave neighs/atom = 197.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.893797032849, Press = -0.21456083841784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17282.314 -17282.314 -17413.729 -17413.729 254.23042 254.23042 43845.655 43845.655 -634.77814 -634.77814 52000 -17280.936 -17280.936 -17409.763 -17409.763 249.22394 249.22394 43825.304 43825.304 451.58714 451.58714 Loop time of 44.0197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.963 ns/day, 12.228 hours/ns, 22.717 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.418 | 43.418 | 43.418 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093359 | 0.093359 | 0.093359 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46638 | 0.46638 | 0.46638 | 0.0 | 1.06 Other | | 0.04172 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791156 ave 791156 max 791156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791156 Ave neighs/atom = 197.789 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.893720602501, Press = 0.295807841618854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17280.936 -17280.936 -17409.763 -17409.763 249.22394 249.22394 43825.304 43825.304 451.58714 451.58714 53000 -17285.65 -17285.65 -17414.758 -17414.758 249.76739 249.76739 43859.342 43859.342 -1249.0432 -1249.0432 Loop time of 43.3403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.994 ns/day, 12.039 hours/ns, 23.073 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.776 | 42.776 | 42.776 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19429 | 0.19429 | 0.19429 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30916 | 0.30916 | 0.30916 | 0.0 | 0.71 Other | | 0.06127 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790834 ave 790834 max 790834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790834 Ave neighs/atom = 197.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.872975647747, Press = -0.0125782146436086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17285.65 -17285.65 -17414.758 -17414.758 249.76739 249.76739 43859.342 43859.342 -1249.0432 -1249.0432 54000 -17281.732 -17281.732 -17411.404 -17411.404 250.86014 250.86014 43798.825 43798.825 1476.4654 1476.4654 Loop time of 43.9301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.967 ns/day, 12.203 hours/ns, 22.763 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.228 | 43.228 | 43.228 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19426 | 0.19426 | 0.19426 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44574 | 0.44574 | 0.44574 | 0.0 | 1.01 Other | | 0.06193 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791270 ave 791270 max 791270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791270 Ave neighs/atom = 197.817 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.872095321214, Press = -1.4181500540663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17281.732 -17281.732 -17411.404 -17411.404 250.86014 250.86014 43798.825 43798.825 1476.4654 1476.4654 55000 -17275.527 -17275.527 -17409.509 -17409.509 259.19712 259.19712 43814.585 43814.585 1020.5227 1020.5227 Loop time of 44.5795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.938 ns/day, 12.383 hours/ns, 22.432 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.89 | 43.89 | 43.89 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15317 | 0.15317 | 0.15317 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49471 | 0.49471 | 0.49471 | 0.0 | 1.11 Other | | 0.04195 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791478 ave 791478 max 791478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791478 Ave neighs/atom = 197.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.887315446943, Press = 1.32948154799371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17275.527 -17275.527 -17409.509 -17409.509 259.19712 259.19712 43814.585 43814.585 1020.5227 1020.5227 56000 -17281.854 -17281.854 -17413.669 -17413.669 255.00522 255.00522 43864.176 43864.176 -1238.6087 -1238.6087 Loop time of 45.4074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.903 ns/day, 12.613 hours/ns, 22.023 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.669 | 44.669 | 44.669 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11383 | 0.11383 | 0.11383 | 0.0 | 0.25 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.5628 | 0.5628 | 0.5628 | 0.0 | 1.24 Other | | 0.06176 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791164 ave 791164 max 791164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791164 Ave neighs/atom = 197.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.920308089443, Press = -0.201684684145655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17281.854 -17281.854 -17413.669 -17413.669 255.00522 255.00522 43864.176 43864.176 -1238.6087 -1238.6087 57000 -17279.8 -17279.8 -17410.741 -17410.741 253.31394 253.31394 43811.379 43811.379 1033.556 1033.556 Loop time of 45.445 on 1 procs for 1000 steps with 4000 atoms Performance: 1.901 ns/day, 12.624 hours/ns, 22.005 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.663 | 44.663 | 44.663 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13443 | 0.13443 | 0.13443 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.62573 | 0.62573 | 0.62573 | 0.0 | 1.38 Other | | 0.02168 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791052 ave 791052 max 791052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791052 Ave neighs/atom = 197.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.949320064972, Press = -0.426556671118624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17279.8 -17279.8 -17410.741 -17410.741 253.31394 253.31394 43811.379 43811.379 1033.556 1033.556 58000 -17280.2 -17280.2 -17412.627 -17412.627 256.19031 256.19031 43820.463 43820.463 515.67016 515.67016 Loop time of 44.1826 on 1 procs for 1000 steps with 4000 atoms Performance: 1.956 ns/day, 12.273 hours/ns, 22.633 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.616 | 43.616 | 43.616 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13385 | 0.13385 | 0.13385 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.39168 | 0.39168 | 0.39168 | 0.0 | 0.89 Other | | 0.04144 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791298 ave 791298 max 791298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791298 Ave neighs/atom = 197.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.944817601828, Press = 0.847597572368426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17280.2 -17280.2 -17412.627 -17412.627 256.19031 256.19031 43820.463 43820.463 515.67016 515.67016 59000 -17281.989 -17281.989 -17411.001 -17411.001 249.58309 249.58309 43882.54 43882.54 -1775.1896 -1775.1896 Loop time of 40.8894 on 1 procs for 1000 steps with 4000 atoms Performance: 2.113 ns/day, 11.358 hours/ns, 24.456 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.361 | 40.361 | 40.361 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13297 | 0.13297 | 0.13297 | 0.0 | 0.33 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35403 | 0.35403 | 0.35403 | 0.0 | 0.87 Other | | 0.04127 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791450 ave 791450 max 791450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791450 Ave neighs/atom = 197.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.949076717235, Press = -0.408538099351932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17281.989 -17281.989 -17411.001 -17411.001 249.58309 249.58309 43882.54 43882.54 -1775.1896 -1775.1896 60000 -17280.599 -17280.599 -17412.566 -17412.566 255.29969 255.29969 43821.176 43821.176 596.1683 596.1683 Loop time of 42.5641 on 1 procs for 1000 steps with 4000 atoms Performance: 2.030 ns/day, 11.823 hours/ns, 23.494 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.945 | 41.945 | 41.945 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17345 | 0.17345 | 0.17345 | 0.0 | 0.41 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.40416 | 0.40416 | 0.40416 | 0.0 | 0.95 Other | | 0.04141 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790350 ave 790350 max 790350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790350 Ave neighs/atom = 197.588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 43832.6681020183 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0