# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.742339283227921*${_u_distance} variable latticeconst_converted equal 3.742339283227921*1 lattice bcc ${latticeconst_converted} lattice bcc 3.74233928322792 Lattice spacing in x,y,z = 3.74234 3.74234 3.74234 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (37.4234 37.4234 37.4234) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00030303 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 52411.848285638 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 52411.848285638/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 52411.848285638/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 52411.848285638/(1*1*${_u_distance}) variable V0_metal equal 52411.848285638/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 52411.848285638*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 52411.848285638 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 17.04 | 17.04 | 17.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -63653.157 -63653.157 -63734.072 -63734.072 313.15 313.15 52411.848 52411.848 1648.7383 1648.7383 1000 -64682.988 -64682.988 -64817.996 -64817.996 522.49774 522.49774 52048.022 52048.022 5045.7068 5045.7068 Loop time of 24.7256 on 1 procs for 1000 steps with 2000 atoms Performance: 3.494 ns/day, 6.868 hours/ns, 40.444 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.036 | 24.036 | 24.036 | 0.0 | 97.21 Neigh | 0.31578 | 0.31578 | 0.31578 | 0.0 | 1.28 Comm | 0.10838 | 0.10838 | 0.10838 | 0.0 | 0.44 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.24812 | 0.24812 | 0.24812 | 0.0 | 1.00 Other | | 0.01731 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16460 ave 16460 max 16460 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: 2.78335e+06 ave 2.78335e+06 max 2.78335e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2783352 Ave neighs/atom = 1391.68 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -64682.988 -64682.988 -64817.996 -64817.996 522.49774 522.49774 52048.022 52048.022 5045.7068 5045.7068 2000 -64892.965 -64892.965 -64977.303 -64977.303 326.39591 326.39591 51974.955 51974.955 377.13185 377.13185 Loop time of 25.842 on 1 procs for 1000 steps with 2000 atoms Performance: 3.343 ns/day, 7.178 hours/ns, 38.697 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.318 | 25.318 | 25.318 | 0.0 | 97.97 Neigh | 0.12812 | 0.12812 | 0.12812 | 0.0 | 0.50 Comm | 0.17125 | 0.17125 | 0.17125 | 0.0 | 0.66 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.12682 | 0.12682 | 0.12682 | 0.0 | 0.49 Other | | 0.09782 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16519 ave 16519 max 16519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78906e+06 ave 2.78906e+06 max 2.78906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789060 Ave neighs/atom = 1394.53 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -64892.965 -64892.965 -64977.303 -64977.303 326.39591 326.39591 51974.955 51974.955 377.13185 377.13185 3000 -64886.487 -64886.487 -64971.02 -64971.02 327.14872 327.14872 51977.533 51977.533 -571.58786 -571.58786 Loop time of 24.9871 on 1 procs for 1000 steps with 2000 atoms Performance: 3.458 ns/day, 6.941 hours/ns, 40.021 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.63 | 24.63 | 24.63 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17177 | 0.17177 | 0.17177 | 0.0 | 0.69 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14792 | 0.14792 | 0.14792 | 0.0 | 0.59 Other | | 0.03783 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79115e+06 ave 2.79115e+06 max 2.79115e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791146 Ave neighs/atom = 1395.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -64886.487 -64886.487 -64971.02 -64971.02 327.14872 327.14872 51977.533 51977.533 -571.58786 -571.58786 4000 -64897.941 -64897.941 -64980.131 -64980.131 318.0845 318.0845 51975.405 51975.405 -1178.1697 -1178.1697 Loop time of 28.7165 on 1 procs for 1000 steps with 2000 atoms Performance: 3.009 ns/day, 7.977 hours/ns, 34.823 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.291 | 28.291 | 28.291 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18319 | 0.18319 | 0.18319 | 0.0 | 0.64 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.22394 | 0.22394 | 0.22394 | 0.0 | 0.78 Other | | 0.01835 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79043e+06 ave 2.79043e+06 max 2.79043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790426 Ave neighs/atom = 1395.21 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -64897.941 -64897.941 -64980.131 -64980.131 318.0845 318.0845 51975.405 51975.405 -1178.1697 -1178.1697 5000 -64892.813 -64892.813 -64974.117 -64974.117 314.6544 314.6544 51976.457 51976.457 242.68621 242.68621 Loop time of 29.5975 on 1 procs for 1000 steps with 2000 atoms Performance: 2.919 ns/day, 8.222 hours/ns, 33.787 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.16 | 29.16 | 29.16 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18858 | 0.18858 | 0.18858 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21054 | 0.21054 | 0.21054 | 0.0 | 0.71 Other | | 0.03854 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7912e+06 ave 2.7912e+06 max 2.7912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791196 Ave neighs/atom = 1395.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 335.384668823737, Press = -690.386943620219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -64892.813 -64892.813 -64974.117 -64974.117 314.6544 314.6544 51976.457 51976.457 242.68621 242.68621 6000 -64901.291 -64901.291 -64980.816 -64980.816 307.77223 307.77223 51942.034 51942.034 10002.519 10002.519 Loop time of 33.6395 on 1 procs for 1000 steps with 2000 atoms Performance: 2.568 ns/day, 9.344 hours/ns, 29.727 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.174 | 33.174 | 33.174 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17377 | 0.17377 | 0.17377 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25274 | 0.25274 | 0.25274 | 0.0 | 0.75 Other | | 0.03861 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79115e+06 ave 2.79115e+06 max 2.79115e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791152 Ave neighs/atom = 1395.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.42034728064, Press = -8.26488282897852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -64901.291 -64901.291 -64980.816 -64980.816 307.77223 307.77223 51942.034 51942.034 10002.519 10002.519 7000 -64902.902 -64902.902 -64987.768 -64987.768 328.44249 328.44249 51980.265 51980.265 -3422.8766 -3422.8766 Loop time of 34.2562 on 1 procs for 1000 steps with 2000 atoms Performance: 2.522 ns/day, 9.516 hours/ns, 29.192 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.85 | 33.85 | 33.85 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11388 | 0.11388 | 0.11388 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25416 | 0.25416 | 0.25416 | 0.0 | 0.74 Other | | 0.03854 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79275e+06 ave 2.79275e+06 max 2.79275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792752 Ave neighs/atom = 1396.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.035867915289, Press = -2.84975248229213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -64902.902 -64902.902 -64987.768 -64987.768 328.44249 328.44249 51980.265 51980.265 -3422.8766 -3422.8766 8000 -64976.989 -64976.989 -65062.781 -65062.781 332.02558 332.02558 51937.25 51937.25 -2013.0622 -2013.0622 Loop time of 35.2637 on 1 procs for 1000 steps with 2000 atoms Performance: 2.450 ns/day, 9.795 hours/ns, 28.358 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.747 | 34.747 | 34.747 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23459 | 0.23459 | 0.23459 | 0.0 | 0.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26354 | 0.26354 | 0.26354 | 0.0 | 0.75 Other | | 0.01825 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79025e+06 ave 2.79025e+06 max 2.79025e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790248 Ave neighs/atom = 1395.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 318.265709166331, Press = -15.1083427078275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -64976.989 -64976.989 -65062.781 -65062.781 332.02558 332.02558 51937.25 51937.25 -2013.0622 -2013.0622 9000 -64972.984 -64972.984 -65049.09 -65049.09 294.54137 294.54137 51929.993 51929.993 1331.3306 1331.3306 Loop time of 34.6511 on 1 procs for 1000 steps with 2000 atoms Performance: 2.493 ns/day, 9.625 hours/ns, 28.859 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.045 | 34.045 | 34.045 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31454 | 0.31454 | 0.31454 | 0.0 | 0.91 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25312 | 0.25312 | 0.25312 | 0.0 | 0.73 Other | | 0.03852 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16527 ave 16527 max 16527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79092e+06 ave 2.79092e+06 max 2.79092e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790918 Ave neighs/atom = 1395.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 316.446881193849, Press = -8.16756497032732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -64972.984 -64972.984 -65049.09 -65049.09 294.54137 294.54137 51929.993 51929.993 1331.3306 1331.3306 10000 -64979.769 -64979.769 -65054.976 -65054.976 291.05877 291.05877 51925.043 51925.043 3125.3277 3125.3277 Loop time of 34.2964 on 1 procs for 1000 steps with 2000 atoms Performance: 2.519 ns/day, 9.527 hours/ns, 29.158 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.839 | 33.839 | 33.839 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19442 | 0.19442 | 0.19442 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24395 | 0.24395 | 0.24395 | 0.0 | 0.71 Other | | 0.01872 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79207e+06 ave 2.79207e+06 max 2.79207e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792068 Ave neighs/atom = 1396.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 316.037970217158, Press = 1.39804664258954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -64979.769 -64979.769 -65054.976 -65054.976 291.05877 291.05877 51925.043 51925.043 3125.3277 3125.3277 11000 -64971.424 -64971.424 -65057.181 -65057.181 331.88849 331.88849 51957.951 51957.951 -6995.1413 -6995.1413 Loop time of 34.7469 on 1 procs for 1000 steps with 2000 atoms Performance: 2.487 ns/day, 9.652 hours/ns, 28.780 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.38 | 34.38 | 34.38 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17437 | 0.17437 | 0.17437 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15412 | 0.15412 | 0.15412 | 0.0 | 0.44 Other | | 0.03845 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16560 ave 16560 max 16560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79323e+06 ave 2.79323e+06 max 2.79323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793230 Ave neighs/atom = 1396.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.32850573593, Press = -12.7465897912463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -64971.424 -64971.424 -65057.181 -65057.181 331.88849 331.88849 51957.951 51957.951 -6995.1413 -6995.1413 12000 -64977.6 -64977.6 -65058.46 -65058.46 312.94023 312.94023 51901.031 51901.031 10018.168 10018.168 Loop time of 35.0716 on 1 procs for 1000 steps with 2000 atoms Performance: 2.464 ns/day, 9.742 hours/ns, 28.513 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.566 | 34.566 | 34.566 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25457 | 0.25457 | 0.25457 | 0.0 | 0.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23263 | 0.23263 | 0.23263 | 0.0 | 0.66 Other | | 0.0185 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79055e+06 ave 2.79055e+06 max 2.79055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790554 Ave neighs/atom = 1395.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.217254772992, Press = -4.16906414542053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -64977.6 -64977.6 -65058.46 -65058.46 312.94023 312.94023 51901.031 51901.031 10018.168 10018.168 13000 -64972.936 -64972.936 -65052.2 -65052.2 306.75817 306.75817 51933.643 51933.643 1034.7979 1034.7979 Loop time of 39.6335 on 1 procs for 1000 steps with 2000 atoms Performance: 2.180 ns/day, 11.009 hours/ns, 25.231 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.161 | 39.161 | 39.161 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21386 | 0.21386 | 0.21386 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21455 | 0.21455 | 0.21455 | 0.0 | 0.54 Other | | 0.04418 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79348e+06 ave 2.79348e+06 max 2.79348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793482 Ave neighs/atom = 1396.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.881177272206, Press = 0.831851605209041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -64972.936 -64972.936 -65052.2 -65052.2 306.75817 306.75817 51933.643 51933.643 1034.7979 1034.7979 14000 -64978.879 -64978.879 -65054.111 -65054.111 291.15729 291.15729 51950.433 51950.433 -4889.8371 -4889.8371 Loop time of 40.8835 on 1 procs for 1000 steps with 2000 atoms Performance: 2.113 ns/day, 11.357 hours/ns, 24.460 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.372 | 40.372 | 40.372 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19317 | 0.19317 | 0.19317 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26365 | 0.26365 | 0.26365 | 0.0 | 0.64 Other | | 0.05508 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16558 ave 16558 max 16558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79115e+06 ave 2.79115e+06 max 2.79115e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791154 Ave neighs/atom = 1395.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.673725925369, Press = -4.77516308390945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -64978.879 -64978.879 -65054.111 -65054.111 291.15729 291.15729 51950.433 51950.433 -4889.8371 -4889.8371 15000 -64972.365 -64972.365 -65052.651 -65052.651 310.71362 310.71362 51931.978 51931.978 2471.2383 2471.2383 Loop time of 42.8991 on 1 procs for 1000 steps with 2000 atoms Performance: 2.014 ns/day, 11.916 hours/ns, 23.311 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.387 | 42.387 | 42.387 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17351 | 0.17351 | 0.17351 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27994 | 0.27994 | 0.27994 | 0.0 | 0.65 Other | | 0.05826 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79137e+06 ave 2.79137e+06 max 2.79137e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791374 Ave neighs/atom = 1395.69 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.542126566364, Press = -2.56751004419782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -64972.365 -64972.365 -65052.651 -65052.651 310.71362 310.71362 51931.978 51931.978 2471.2383 2471.2383 16000 -64976.255 -64976.255 -65057.191 -65057.191 313.22981 313.22981 51935.421 51935.421 440.34092 440.34092 Loop time of 44.7584 on 1 procs for 1000 steps with 2000 atoms Performance: 1.930 ns/day, 12.433 hours/ns, 22.342 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.166 | 44.166 | 44.166 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24482 | 0.24482 | 0.24482 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28953 | 0.28953 | 0.28953 | 0.0 | 0.65 Other | | 0.05825 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79111e+06 ave 2.79111e+06 max 2.79111e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791106 Ave neighs/atom = 1395.55 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.437593349913, Press = -2.51009154108874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -64976.255 -64976.255 -65057.191 -65057.191 313.22981 313.22981 51935.421 51935.421 440.34092 440.34092 17000 -64973.812 -64973.812 -65051.844 -65051.844 301.9915 301.9915 51941.34 51941.34 -1573.4124 -1573.4124 Loop time of 43.836 on 1 procs for 1000 steps with 2000 atoms Performance: 1.971 ns/day, 12.177 hours/ns, 22.812 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.222 | 43.222 | 43.222 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33462 | 0.33462 | 0.33462 | 0.0 | 0.76 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22094 | 0.22094 | 0.22094 | 0.0 | 0.50 Other | | 0.05827 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79204e+06 ave 2.79204e+06 max 2.79204e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792040 Ave neighs/atom = 1396.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.348990319456, Press = -3.01886184792828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -64973.812 -64973.812 -65051.844 -65051.844 301.9915 301.9915 51941.34 51941.34 -1573.4124 -1573.4124 18000 -64975.888 -64975.888 -65051.536 -65051.536 292.76421 292.76421 51926.882 51926.882 3219.2533 3219.2533 Loop time of 41.6831 on 1 procs for 1000 steps with 2000 atoms Performance: 2.073 ns/day, 11.579 hours/ns, 23.991 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.1 | 41.1 | 41.1 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29426 | 0.29426 | 0.29426 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27075 | 0.27075 | 0.27075 | 0.0 | 0.65 Other | | 0.01814 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79172e+06 ave 2.79172e+06 max 2.79172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791718 Ave neighs/atom = 1395.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.212834338444, Press = -0.826213469943059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -64975.888 -64975.888 -65051.536 -65051.536 292.76421 292.76421 51926.882 51926.882 3219.2533 3219.2533 19000 -64974.239 -64974.239 -65057.895 -65057.895 323.75668 323.75668 51942.862 51942.862 -2493.3538 -2493.3538 Loop time of 42.0096 on 1 procs for 1000 steps with 2000 atoms Performance: 2.057 ns/day, 11.669 hours/ns, 23.804 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.377 | 41.377 | 41.377 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30443 | 0.30443 | 0.30443 | 0.0 | 0.72 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.24996 | 0.24996 | 0.24996 | 0.0 | 0.60 Other | | 0.07818 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16558 ave 16558 max 16558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7923e+06 ave 2.7923e+06 max 2.7923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792298 Ave neighs/atom = 1396.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.146296267837, Press = -1.98879265474183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -64974.239 -64974.239 -65057.895 -65057.895 323.75668 323.75668 51942.862 51942.862 -2493.3538 -2493.3538 20000 -64974.555 -64974.555 -65057.898 -65057.898 322.54543 322.54543 51920.274 51920.274 4759.4047 4759.4047 Loop time of 38.714 on 1 procs for 1000 steps with 2000 atoms Performance: 2.232 ns/day, 10.754 hours/ns, 25.830 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.197 | 38.197 | 38.197 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30397 | 0.30397 | 0.30397 | 0.0 | 0.79 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19402 | 0.19402 | 0.19402 | 0.0 | 0.50 Other | | 0.01869 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7918e+06 ave 2.7918e+06 max 2.7918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791802 Ave neighs/atom = 1395.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.089353522789, Press = -2.72694691287399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -64974.555 -64974.555 -65057.898 -65057.898 322.54543 322.54543 51920.274 51920.274 4759.4047 4759.4047 21000 -64975.037 -64975.037 -65055.847 -65055.847 312.74383 312.74383 51924.601 51924.601 3410.683 3410.683 Loop time of 36.9506 on 1 procs for 1000 steps with 2000 atoms Performance: 2.338 ns/day, 10.264 hours/ns, 27.063 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.384 | 36.384 | 36.384 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22105 | 0.22105 | 0.22105 | 0.0 | 0.60 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.3178 | 0.3178 | 0.3178 | 0.0 | 0.86 Other | | 0.02807 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79201e+06 ave 2.79201e+06 max 2.79201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792012 Ave neighs/atom = 1396.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.05067428412, Press = 2.23347495873616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -64975.037 -64975.037 -65055.847 -65055.847 312.74383 312.74383 51924.601 51924.601 3410.683 3410.683 22000 -64974.591 -64974.591 -65060.588 -65060.588 332.81896 332.81896 51948.067 51948.067 -4924.2832 -4924.2832 Loop time of 34.008 on 1 procs for 1000 steps with 2000 atoms Performance: 2.541 ns/day, 9.447 hours/ns, 29.405 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.614 | 33.614 | 33.614 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20269 | 0.20269 | 0.20269 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17298 | 0.17298 | 0.17298 | 0.0 | 0.51 Other | | 0.018 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16562 ave 16562 max 16562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79257e+06 ave 2.79257e+06 max 2.79257e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792568 Ave neighs/atom = 1396.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.963988579045, Press = -2.16839121681243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -64974.591 -64974.591 -65060.588 -65060.588 332.81896 332.81896 51948.067 51948.067 -4924.2832 -4924.2832 23000 -64975.07 -64975.07 -65054.48 -65054.48 307.3239 307.3239 51940.004 51940.004 -1320.1917 -1320.1917 Loop time of 34.6644 on 1 procs for 1000 steps with 2000 atoms Performance: 2.492 ns/day, 9.629 hours/ns, 28.848 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.181 | 34.181 | 34.181 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19202 | 0.19202 | 0.19202 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19354 | 0.19354 | 0.19354 | 0.0 | 0.56 Other | | 0.09825 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79098e+06 ave 2.79098e+06 max 2.79098e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790982 Ave neighs/atom = 1395.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.921769530113, Press = -2.64759402700332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -64975.07 -64975.07 -65054.48 -65054.48 307.3239 307.3239 51940.004 51940.004 -1320.1917 -1320.1917 24000 -64977.513 -64977.513 -65056.845 -65056.845 307.02354 307.02354 51931.005 51931.005 1339.7441 1339.7441 Loop time of 38.775 on 1 procs for 1000 steps with 2000 atoms Performance: 2.228 ns/day, 10.771 hours/ns, 25.790 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.212 | 38.212 | 38.212 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32249 | 0.32249 | 0.32249 | 0.0 | 0.83 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.18246 | 0.18246 | 0.18246 | 0.0 | 0.47 Other | | 0.05834 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79166e+06 ave 2.79166e+06 max 2.79166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791656 Ave neighs/atom = 1395.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.906309393325, Press = -1.47278164665965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -64977.513 -64977.513 -65056.845 -65056.845 307.02354 307.02354 51931.005 51931.005 1339.7441 1339.7441 25000 -64975.379 -64975.379 -65054.725 -65054.725 307.07731 307.07731 51938.135 51938.135 -1079.5997 -1079.5997 Loop time of 37.465 on 1 procs for 1000 steps with 2000 atoms Performance: 2.306 ns/day, 10.407 hours/ns, 26.692 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.103 | 37.103 | 37.103 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19274 | 0.19274 | 0.19274 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15167 | 0.15167 | 0.15167 | 0.0 | 0.40 Other | | 0.01805 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16554 ave 16554 max 16554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7916e+06 ave 2.7916e+06 max 2.7916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791598 Ave neighs/atom = 1395.8 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.766861468085, Press = -0.346254690924213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -64975.379 -64975.379 -65054.725 -65054.725 307.07731 307.07731 51938.135 51938.135 -1079.5997 -1079.5997 26000 -64979.761 -64979.761 -65056.786 -65056.786 298.09396 298.09396 51952.023 51952.023 -5435.3854 -5435.3854 Loop time of 37.8501 on 1 procs for 1000 steps with 2000 atoms Performance: 2.283 ns/day, 10.514 hours/ns, 26.420 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.467 | 37.467 | 37.467 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16225 | 0.16225 | 0.16225 | 0.0 | 0.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2022 | 0.2022 | 0.2022 | 0.0 | 0.53 Other | | 0.01818 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79207e+06 ave 2.79207e+06 max 2.79207e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792068 Ave neighs/atom = 1396.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.708400278129, Press = -3.12077621244263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -64979.761 -64979.761 -65056.786 -65056.786 298.09396 298.09396 51952.023 51952.023 -5435.3854 -5435.3854 27000 -64976.701 -64976.701 -65055.899 -65055.899 306.50568 306.50568 51922.099 51922.099 4681.3958 4681.3958 Loop time of 36.7716 on 1 procs for 1000 steps with 2000 atoms Performance: 2.350 ns/day, 10.214 hours/ns, 27.195 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.988 | 35.988 | 35.988 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33265 | 0.33265 | 0.33265 | 0.0 | 0.90 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.37265 | 0.37265 | 0.37265 | 0.0 | 1.01 Other | | 0.07802 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79165e+06 ave 2.79165e+06 max 2.79165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791648 Ave neighs/atom = 1395.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.631972708539, Press = -0.943805568865718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -64976.701 -64976.701 -65055.899 -65055.899 306.50568 306.50568 51922.099 51922.099 4681.3958 4681.3958 28000 -64976.667 -64976.667 -65056.302 -65056.302 308.19739 308.19739 51937.377 51937.377 -1003.5348 -1003.5348 Loop time of 35.5229 on 1 procs for 1000 steps with 2000 atoms Performance: 2.432 ns/day, 9.867 hours/ns, 28.151 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.024 | 35.024 | 35.024 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22281 | 0.22281 | 0.22281 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20721 | 0.20721 | 0.20721 | 0.0 | 0.58 Other | | 0.06858 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7928e+06 ave 2.7928e+06 max 2.7928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792796 Ave neighs/atom = 1396.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.64454510718, Press = 0.02804986780732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -64976.667 -64976.667 -65056.302 -65056.302 308.19739 308.19739 51937.377 51937.377 -1003.5348 -1003.5348 29000 -64974.248 -64974.248 -65054.806 -65054.806 311.76699 311.76699 51954.85 51954.85 -5893.1309 -5893.1309 Loop time of 37.1943 on 1 procs for 1000 steps with 2000 atoms Performance: 2.323 ns/day, 10.332 hours/ns, 26.886 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.661 | 36.661 | 36.661 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23255 | 0.23255 | 0.23255 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19283 | 0.19283 | 0.19283 | 0.0 | 0.52 Other | | 0.1081 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79178e+06 ave 2.79178e+06 max 2.79178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791780 Ave neighs/atom = 1395.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.512584434006, Press = -1.86233881389926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -64974.248 -64974.248 -65054.806 -65054.806 311.76699 311.76699 51954.85 51954.85 -5893.1309 -5893.1309 30000 -64976.503 -64976.503 -65056.904 -65056.904 311.1581 311.1581 51932.269 51932.269 1327.3278 1327.3278 Loop time of 34.7728 on 1 procs for 1000 steps with 2000 atoms Performance: 2.485 ns/day, 9.659 hours/ns, 28.758 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.311 | 34.311 | 34.311 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22108 | 0.22108 | 0.22108 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17201 | 0.17201 | 0.17201 | 0.0 | 0.49 Other | | 0.06825 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79097e+06 ave 2.79097e+06 max 2.79097e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790966 Ave neighs/atom = 1395.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.457080093919, Press = -1.9521478237048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -64976.503 -64976.503 -65056.904 -65056.904 311.1581 311.1581 51932.269 51932.269 1327.3278 1327.3278 31000 -64970.409 -64970.409 -65053.953 -65053.953 323.32383 323.32383 51921.096 51921.096 5079.0088 5079.0088 Loop time of 36.0998 on 1 procs for 1000 steps with 2000 atoms Performance: 2.393 ns/day, 10.028 hours/ns, 27.701 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.488 | 35.488 | 35.488 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30211 | 0.30211 | 0.30211 | 0.0 | 0.84 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19189 | 0.19189 | 0.19189 | 0.0 | 0.53 Other | | 0.1182 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16560 ave 16560 max 16560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79129e+06 ave 2.79129e+06 max 2.79129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791286 Ave neighs/atom = 1395.64 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.493965526824, Press = 0.240418519159758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -64970.409 -64970.409 -65053.953 -65053.953 323.32383 323.32383 51921.096 51921.096 5079.0088 5079.0088 32000 -64975.452 -64975.452 -65053.964 -65053.964 303.85103 303.85103 51945.41 51945.41 -2293.6864 -2293.6864 Loop time of 34.2301 on 1 procs for 1000 steps with 2000 atoms Performance: 2.524 ns/day, 9.508 hours/ns, 29.214 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.787 | 33.787 | 33.787 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17272 | 0.17272 | 0.17272 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19195 | 0.19195 | 0.19195 | 0.0 | 0.56 Other | | 0.07827 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16562 ave 16562 max 16562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79241e+06 ave 2.79241e+06 max 2.79241e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792406 Ave neighs/atom = 1396.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.501238081493, Press = -0.47812755739106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -64975.452 -64975.452 -65053.964 -65053.964 303.85103 303.85103 51945.41 51945.41 -2293.6864 -2293.6864 33000 -64975.345 -64975.345 -65057.987 -65057.987 319.83484 319.83484 51957.002 51957.002 -7342.9483 -7342.9483 Loop time of 34.6933 on 1 procs for 1000 steps with 2000 atoms Performance: 2.490 ns/day, 9.637 hours/ns, 28.824 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.276 | 34.276 | 34.276 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20756 | 0.20756 | 0.20756 | 0.0 | 0.60 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17172 | 0.17172 | 0.17172 | 0.0 | 0.49 Other | | 0.03808 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79125e+06 ave 2.79125e+06 max 2.79125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791250 Ave neighs/atom = 1395.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.48665961979, Press = -1.97358962639025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -64975.345 -64975.345 -65057.987 -65057.987 319.83484 319.83484 51957.002 51957.002 -7342.9483 -7342.9483 34000 -64971.483 -64971.483 -65052.232 -65052.232 312.50671 312.50671 51927.221 51927.221 3071.8168 3071.8168 Loop time of 36.3902 on 1 procs for 1000 steps with 2000 atoms Performance: 2.374 ns/day, 10.108 hours/ns, 27.480 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.907 | 35.907 | 35.907 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19224 | 0.19224 | 0.19224 | 0.0 | 0.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19232 | 0.19232 | 0.19232 | 0.0 | 0.53 Other | | 0.09846 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79082e+06 ave 2.79082e+06 max 2.79082e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790822 Ave neighs/atom = 1395.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.463286360256, Press = -1.78471239344552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -64971.483 -64971.483 -65052.232 -65052.232 312.50671 312.50671 51927.221 51927.221 3071.8168 3071.8168 35000 -64976.094 -64976.094 -65054.456 -65054.456 303.26934 303.26934 51927.787 51927.787 2516.9873 2516.9873 Loop time of 35.7137 on 1 procs for 1000 steps with 2000 atoms Performance: 2.419 ns/day, 9.920 hours/ns, 28.000 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.231 | 35.231 | 35.231 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21155 | 0.21155 | 0.21155 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23259 | 0.23259 | 0.23259 | 0.0 | 0.65 Other | | 0.03814 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79215e+06 ave 2.79215e+06 max 2.79215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792152 Ave neighs/atom = 1396.08 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.495789475277, Press = -0.196884182154604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -64976.094 -64976.094 -65054.456 -65054.456 303.26934 303.26934 51927.787 51927.787 2516.9873 2516.9873 36000 -64979.105 -64979.105 -65059.779 -65059.779 312.2171 312.2171 51953.196 51953.196 -6189.38 -6189.38 Loop time of 36.1536 on 1 procs for 1000 steps with 2000 atoms Performance: 2.390 ns/day, 10.043 hours/ns, 27.660 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.631 | 35.631 | 35.631 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21252 | 0.21252 | 0.21252 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27187 | 0.27187 | 0.27187 | 0.0 | 0.75 Other | | 0.03801 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16564 ave 16564 max 16564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79178e+06 ave 2.79178e+06 max 2.79178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791776 Ave neighs/atom = 1395.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.494556197604, Press = -1.6908282412843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -64979.105 -64979.105 -65059.779 -65059.779 312.2171 312.2171 51953.196 51953.196 -6189.38 -6189.38 37000 -64975.572 -64975.572 -65056.976 -65056.976 315.04185 315.04185 51938.278 51938.278 -1137.6815 -1137.6815 Loop time of 42.3967 on 1 procs for 1000 steps with 2000 atoms Performance: 2.038 ns/day, 11.777 hours/ns, 23.587 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.936 | 41.936 | 41.936 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23344 | 0.23344 | 0.23344 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20934 | 0.20934 | 0.20934 | 0.0 | 0.49 Other | | 0.01782 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79095e+06 ave 2.79095e+06 max 2.79095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790954 Ave neighs/atom = 1395.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.447100192252, Press = -1.44193535890476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -64975.572 -64975.572 -65056.976 -65056.976 315.04185 315.04185 51938.278 51938.278 -1137.6815 -1137.6815 38000 -64973.793 -64973.793 -65054.564 -65054.564 312.59074 312.59074 51935.407 51935.407 803.09284 803.09284 Loop time of 41.2163 on 1 procs for 1000 steps with 2000 atoms Performance: 2.096 ns/day, 11.449 hours/ns, 24.262 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.578 | 40.578 | 40.578 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31285 | 0.31285 | 0.31285 | 0.0 | 0.76 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26711 | 0.26711 | 0.26711 | 0.0 | 0.65 Other | | 0.05788 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79166e+06 ave 2.79166e+06 max 2.79166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791662 Ave neighs/atom = 1395.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.371932482151, Press = -1.59844541901412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -64973.793 -64973.793 -65054.564 -65054.564 312.59074 312.59074 51935.407 51935.407 803.09284 803.09284 39000 -64974.412 -64974.412 -65056.255 -65056.255 316.73776 316.73776 51921.971 51921.971 4054.2099 4054.2099 Loop time of 43.2355 on 1 procs for 1000 steps with 2000 atoms Performance: 1.998 ns/day, 12.010 hours/ns, 23.129 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.623 | 42.623 | 42.623 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30414 | 0.30414 | 0.30414 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23998 | 0.23998 | 0.23998 | 0.0 | 0.56 Other | | 0.06806 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79204e+06 ave 2.79204e+06 max 2.79204e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792036 Ave neighs/atom = 1396.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.324832067494, Press = -1.52424707670058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -64974.412 -64974.412 -65056.255 -65056.255 316.73776 316.73776 51921.971 51921.971 4054.2099 4054.2099 40000 -64975.833 -64975.833 -65056.448 -65056.448 311.9869 311.9869 51924.987 51924.987 2967.1434 2967.1434 Loop time of 42.9511 on 1 procs for 1000 steps with 2000 atoms Performance: 2.012 ns/day, 11.931 hours/ns, 23.282 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.531 | 42.531 | 42.531 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23251 | 0.23251 | 0.23251 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15001 | 0.15001 | 0.15001 | 0.0 | 0.35 Other | | 0.03794 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79224e+06 ave 2.79224e+06 max 2.79224e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792240 Ave neighs/atom = 1396.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.34923113218, Press = 0.384121267057592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -64975.833 -64975.833 -65056.448 -65056.448 311.9869 311.9869 51924.987 51924.987 2967.1434 2967.1434 41000 -64978.061 -64978.061 -65057.168 -65057.168 306.15204 306.15204 51953.89 51953.89 -5651.3612 -5651.3612 Loop time of 43.1372 on 1 procs for 1000 steps with 2000 atoms Performance: 2.003 ns/day, 11.983 hours/ns, 23.182 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.634 | 42.634 | 42.634 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15425 | 0.15425 | 0.15425 | 0.0 | 0.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.27048 | 0.27048 | 0.27048 | 0.0 | 0.63 Other | | 0.07807 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79291e+06 ave 2.79291e+06 max 2.79291e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792910 Ave neighs/atom = 1396.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.311190754878, Press = -0.735226794606919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -64978.061 -64978.061 -65057.168 -65057.168 306.15204 306.15204 51953.89 51953.89 -5651.3612 -5651.3612 42000 -64976.284 -64976.284 -65056.416 -65056.416 310.12138 310.12138 51934.361 51934.361 -307.20888 -307.20888 Loop time of 41.4758 on 1 procs for 1000 steps with 2000 atoms Performance: 2.083 ns/day, 11.521 hours/ns, 24.110 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.731 | 40.731 | 40.731 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37484 | 0.37484 | 0.37484 | 0.0 | 0.90 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.31105 | 0.31105 | 0.31105 | 0.0 | 0.75 Other | | 0.05842 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79089e+06 ave 2.79089e+06 max 2.79089e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790892 Ave neighs/atom = 1395.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.28807562301, Press = -1.18647773684344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -64976.284 -64976.284 -65056.416 -65056.416 310.12138 310.12138 51934.361 51934.361 -307.20888 -307.20888 43000 -64973.138 -64973.138 -65056.667 -65056.667 323.2636 323.2636 51932.273 51932.273 1011.423 1011.423 Loop time of 40.4762 on 1 procs for 1000 steps with 2000 atoms Performance: 2.135 ns/day, 11.243 hours/ns, 24.706 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.855 | 39.855 | 39.855 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29243 | 0.29243 | 0.29243 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29066 | 0.29066 | 0.29066 | 0.0 | 0.72 Other | | 0.03794 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79186e+06 ave 2.79186e+06 max 2.79186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791864 Ave neighs/atom = 1395.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.268588658418, Press = -0.408365201643024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -64973.138 -64973.138 -65056.667 -65056.667 323.2636 323.2636 51932.273 51932.273 1011.423 1011.423 44000 -64977.419 -64977.419 -65055.46 -65055.46 302.02645 302.02645 51922.981 51922.981 3660.3118 3660.3118 Loop time of 36.9857 on 1 procs for 1000 steps with 2000 atoms Performance: 2.336 ns/day, 10.274 hours/ns, 27.037 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.363 | 36.363 | 36.363 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28396 | 0.28396 | 0.28396 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28109 | 0.28109 | 0.28109 | 0.0 | 0.76 Other | | 0.0581 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16556 ave 16556 max 16556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79245e+06 ave 2.79245e+06 max 2.79245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792454 Ave neighs/atom = 1396.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 51937.630361294 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0