# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.032082897424699*${_u_distance} variable latticeconst_converted equal 4.032082897424699*1 lattice fcc ${latticeconst_converted} lattice fcc 4.0320828974247 Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000476837 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65552.3638473927 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65552.3638473927/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65552.3638473927/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65552.3638473927/(1*1*${_u_distance}) variable V0_metal equal 65552.3638473927/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65552.3638473927*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65552.3638473927 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.791 -13267.791 -13440 -13440 333.15 333.15 65552.364 65552.364 2805.9858 2805.9858 1000 -13087.735 -13087.735 -13269.309 -13269.309 351.26825 351.26825 66751.743 66751.743 -1325.7516 -1325.7516 Loop time of 18.1289 on 1 procs for 1000 steps with 4000 atoms Performance: 4.766 ns/day, 5.036 hours/ns, 55.160 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.761 | 17.761 | 17.761 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060235 | 0.060235 | 0.060235 | 0.0 | 0.33 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.28789 | 0.28789 | 0.28789 | 0.0 | 1.59 Other | | 0.02005 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13087.735 -13087.735 -13269.309 -13269.309 351.26825 351.26825 66751.743 66751.743 -1325.7516 -1325.7516 2000 -13098.308 -13098.308 -13270.407 -13270.407 332.93794 332.93794 66609.429 66609.429 -0.41728001 -0.41728001 Loop time of 19.6277 on 1 procs for 1000 steps with 4000 atoms Performance: 4.402 ns/day, 5.452 hours/ns, 50.948 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.201 | 19.201 | 19.201 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12097 | 0.12097 | 0.12097 | 0.0 | 0.62 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.28502 | 0.28502 | 0.28502 | 0.0 | 1.45 Other | | 0.02023 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422400 ave 422400 max 422400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422400 Ave neighs/atom = 105.6 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13098.308 -13098.308 -13270.407 -13270.407 332.93794 332.93794 66609.429 66609.429 -0.41728001 -0.41728001 3000 -13095.847 -13095.847 -13269.136 -13269.136 335.23987 335.23987 66582.787 66582.787 199.19836 199.19836 Loop time of 19.7665 on 1 procs for 1000 steps with 4000 atoms Performance: 4.371 ns/day, 5.491 hours/ns, 50.591 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.257 | 19.257 | 19.257 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10132 | 0.10132 | 0.10132 | 0.0 | 0.51 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.36745 | 0.36745 | 0.36745 | 0.0 | 1.86 Other | | 0.04033 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424976 ave 424976 max 424976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424976 Ave neighs/atom = 106.244 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13095.847 -13095.847 -13269.136 -13269.136 335.23987 335.23987 66582.787 66582.787 199.19836 199.19836 4000 -13093.312 -13093.312 -13265.617 -13265.617 333.33382 333.33382 66671.619 66671.619 -585.48816 -585.48816 Loop time of 20.274 on 1 procs for 1000 steps with 4000 atoms Performance: 4.262 ns/day, 5.632 hours/ns, 49.324 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.848 | 19.848 | 19.848 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040607 | 0.040607 | 0.040607 | 0.0 | 0.20 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.30542 | 0.30542 | 0.30542 | 0.0 | 1.51 Other | | 0.0802 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426160 ave 426160 max 426160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426160 Ave neighs/atom = 106.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13093.312 -13093.312 -13265.617 -13265.617 333.33382 333.33382 66671.619 66671.619 -585.48816 -585.48816 5000 -13099.201 -13099.201 -13268.076 -13268.076 326.70048 326.70048 66588.514 66588.514 140.97161 140.97161 Loop time of 23.0174 on 1 procs for 1000 steps with 4000 atoms Performance: 3.754 ns/day, 6.394 hours/ns, 43.445 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.41 | 22.41 | 22.41 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14067 | 0.14067 | 0.14067 | 0.0 | 0.61 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42696 | 0.42696 | 0.42696 | 0.0 | 1.85 Other | | 0.04002 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423966 ave 423966 max 423966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423966 Ave neighs/atom = 105.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.756237049717, Press = 459.38527546293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13099.201 -13099.201 -13268.076 -13268.076 326.70048 326.70048 66588.514 66588.514 140.97161 140.97161 6000 -13092.648 -13092.648 -13267.531 -13267.531 338.32337 338.32337 66544.484 66544.484 854.57004 854.57004 Loop time of 22.2531 on 1 procs for 1000 steps with 4000 atoms Performance: 3.883 ns/day, 6.181 hours/ns, 44.938 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.807 | 21.807 | 21.807 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092357 | 0.092357 | 0.092357 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31302 | 0.31302 | 0.31302 | 0.0 | 1.41 Other | | 0.04026 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425684 ave 425684 max 425684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425684 Ave neighs/atom = 106.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.898820562164, Press = 4.01911025261407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13092.648 -13092.648 -13267.531 -13267.531 338.32337 338.32337 66544.484 66544.484 854.57004 854.57004 7000 -13099.676 -13099.676 -13268.657 -13268.657 326.90601 326.90601 66730.37 66730.37 -1515.1597 -1515.1597 Loop time of 22.4568 on 1 procs for 1000 steps with 4000 atoms Performance: 3.847 ns/day, 6.238 hours/ns, 44.530 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.786 | 21.786 | 21.786 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46902 | 0.46902 | 0.46902 | 0.0 | 2.09 Other | | 0.08035 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426448 ave 426448 max 426448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426448 Ave neighs/atom = 106.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.002532455975, Press = 4.41191565066274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13099.676 -13099.676 -13268.657 -13268.657 326.90601 326.90601 66730.37 66730.37 -1515.1597 -1515.1597 8000 -13095.112 -13095.112 -13269.091 -13269.091 336.57318 336.57318 66549.047 66549.047 621.91222 621.91222 Loop time of 25.495 on 1 procs for 1000 steps with 4000 atoms Performance: 3.389 ns/day, 7.082 hours/ns, 39.223 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.948 | 24.948 | 24.948 | 0.0 | 97.85 Neigh | 0.03373 | 0.03373 | 0.03373 | 0.0 | 0.13 Comm | 0.12176 | 0.12176 | 0.12176 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33134 | 0.33134 | 0.33134 | 0.0 | 1.30 Other | | 0.0601 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428442 ave 428442 max 428442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428442 Ave neighs/atom = 107.111 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.070977016736, Press = 19.9141371244617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13095.112 -13095.112 -13269.091 -13269.091 336.57318 336.57318 66549.047 66549.047 621.91222 621.91222 9000 -13099.739 -13099.739 -13269.701 -13269.701 328.80352 328.80352 66584.908 66584.908 261.67451 261.67451 Loop time of 21.2295 on 1 procs for 1000 steps with 4000 atoms Performance: 4.070 ns/day, 5.897 hours/ns, 47.104 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.679 | 20.679 | 20.679 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049818 | 0.049818 | 0.049818 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40085 | 0.40085 | 0.40085 | 0.0 | 1.89 Other | | 0.1001 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426498 ave 426498 max 426498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426498 Ave neighs/atom = 106.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.510022849604, Press = -0.580916947475333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13099.739 -13099.739 -13269.701 -13269.701 328.80352 328.80352 66584.908 66584.908 261.67451 261.67451 10000 -13095.154 -13095.154 -13270.197 -13270.197 338.63345 338.63345 66681.4 66681.4 -876.3189 -876.3189 Loop time of 23.1149 on 1 procs for 1000 steps with 4000 atoms Performance: 3.738 ns/day, 6.421 hours/ns, 43.262 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.555 | 22.555 | 22.555 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.53 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.39866 | 0.39866 | 0.39866 | 0.0 | 1.72 Other | | 0.04002 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426060 ave 426060 max 426060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426060 Ave neighs/atom = 106.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.61606624726, Press = 6.32094636862712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13095.154 -13095.154 -13270.197 -13270.197 338.63345 338.63345 66681.4 66681.4 -876.3189 -876.3189 11000 -13090.201 -13090.201 -13266.247 -13266.247 340.57453 340.57453 66610.53 66610.53 294.15137 294.15137 Loop time of 25.0864 on 1 procs for 1000 steps with 4000 atoms Performance: 3.444 ns/day, 6.968 hours/ns, 39.862 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.572 | 24.572 | 24.572 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059487 | 0.059487 | 0.059487 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35466 | 0.35466 | 0.35466 | 0.0 | 1.41 Other | | 0.09989 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424012 ave 424012 max 424012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424012 Ave neighs/atom = 106.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.647655041611, Press = 7.23157084409095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13090.201 -13090.201 -13266.247 -13266.247 340.57453 340.57453 66610.53 66610.53 294.15137 294.15137 12000 -13096.251 -13096.251 -13266.272 -13266.272 328.91672 328.91672 66625.181 66625.181 -24.378278 -24.378278 Loop time of 25.725 on 1 procs for 1000 steps with 4000 atoms Performance: 3.359 ns/day, 7.146 hours/ns, 38.873 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.048 | 25.048 | 25.048 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12037 | 0.12037 | 0.12037 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.53679 | 0.53679 | 0.53679 | 0.0 | 2.09 Other | | 0.01998 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425634 ave 425634 max 425634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425634 Ave neighs/atom = 106.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.068093801122, Press = -1.97246932397319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13096.251 -13096.251 -13266.272 -13266.272 328.91672 328.91672 66625.181 66625.181 -24.378278 -24.378278 13000 -13096.098 -13096.098 -13267.568 -13267.568 331.72123 331.72123 66738.026 66738.026 -1391.9989 -1391.9989 Loop time of 22.8769 on 1 procs for 1000 steps with 4000 atoms Performance: 3.777 ns/day, 6.355 hours/ns, 43.712 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.302 | 22.302 | 22.302 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070607 | 0.070607 | 0.070607 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46413 | 0.46413 | 0.46413 | 0.0 | 2.03 Other | | 0.03988 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425274 ave 425274 max 425274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425274 Ave neighs/atom = 106.319 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.071059422114, Press = 7.7239061408552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13096.098 -13096.098 -13267.568 -13267.568 331.72123 331.72123 66738.026 66738.026 -1391.9989 -1391.9989 14000 -13090.625 -13090.625 -13266.479 -13266.479 340.20237 340.20237 66541.434 66541.434 1156.5513 1156.5513 Loop time of 24.5549 on 1 procs for 1000 steps with 4000 atoms Performance: 3.519 ns/day, 6.821 hours/ns, 40.725 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.046 | 24.046 | 24.046 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10292 | 0.10292 | 0.10292 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28532 | 0.28532 | 0.28532 | 0.0 | 1.16 Other | | 0.1202 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423166 ave 423166 max 423166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423166 Ave neighs/atom = 105.791 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.083965107742, Press = 2.69491699416979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13090.625 -13090.625 -13266.479 -13266.479 340.20237 340.20237 66541.434 66541.434 1156.5513 1156.5513 15000 -13096.287 -13096.287 -13268.824 -13268.824 333.7856 333.7856 66636.884 66636.884 -205.98354 -205.98354 Loop time of 25.3586 on 1 procs for 1000 steps with 4000 atoms Performance: 3.407 ns/day, 7.044 hours/ns, 39.434 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.813 | 24.813 | 24.813 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079959 | 0.079959 | 0.079959 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40553 | 0.40553 | 0.40553 | 0.0 | 1.60 Other | | 0.05973 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426530 ave 426530 max 426530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426530 Ave neighs/atom = 106.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.120322734908, Press = 0.395972449575211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13096.287 -13096.287 -13268.824 -13268.824 333.7856 333.7856 66636.884 66636.884 -205.98354 -205.98354 16000 -13096.012 -13096.012 -13267.261 -13267.261 331.29242 331.29242 66660.545 66660.545 -403.9905 -403.9905 Loop time of 22.2949 on 1 procs for 1000 steps with 4000 atoms Performance: 3.875 ns/day, 6.193 hours/ns, 44.853 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.733 | 21.733 | 21.733 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059822 | 0.059822 | 0.059822 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.46204 | 0.46204 | 0.46204 | 0.0 | 2.07 Other | | 0.04002 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424550 ave 424550 max 424550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424550 Ave neighs/atom = 106.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151823453331, Press = 3.55571186921913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13096.012 -13096.012 -13267.261 -13267.261 331.29242 331.29242 66660.545 66660.545 -403.9905 -403.9905 17000 -13094.474 -13094.474 -13269.262 -13269.262 338.13939 338.13939 66569.607 66569.607 475.91272 475.91272 Loop time of 23.6548 on 1 procs for 1000 steps with 4000 atoms Performance: 3.653 ns/day, 6.571 hours/ns, 42.275 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.011 | 23.011 | 23.011 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079805 | 0.079805 | 0.079805 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.54482 | 0.54482 | 0.54482 | 0.0 | 2.30 Other | | 0.01967 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424402 ave 424402 max 424402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424402 Ave neighs/atom = 106.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.016880283436, Press = 2.28902170573032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13094.474 -13094.474 -13269.262 -13269.262 338.13939 338.13939 66569.607 66569.607 475.91272 475.91272 18000 -13098.296 -13098.296 -13267.826 -13267.826 327.96806 327.96806 66652.128 66652.128 -483.54371 -483.54371 Loop time of 22.0152 on 1 procs for 1000 steps with 4000 atoms Performance: 3.925 ns/day, 6.115 hours/ns, 45.423 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.491 | 21.491 | 21.491 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069651 | 0.069651 | 0.069651 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.43449 | 0.43449 | 0.43449 | 0.0 | 1.97 Other | | 0.01992 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426306 ave 426306 max 426306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426306 Ave neighs/atom = 106.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.036653741782, Press = 0.498106591835464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13098.296 -13098.296 -13267.826 -13267.826 327.96806 327.96806 66652.128 66652.128 -483.54371 -483.54371 19000 -13099.06 -13099.06 -13268.75 -13268.75 328.27595 328.27595 66592.199 66592.199 223.12089 223.12089 Loop time of 22.481 on 1 procs for 1000 steps with 4000 atoms Performance: 3.843 ns/day, 6.245 hours/ns, 44.482 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.964 | 21.964 | 21.964 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1 | 0.1 | 0.1 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37756 | 0.37756 | 0.37756 | 0.0 | 1.68 Other | | 0.03952 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424140 ave 424140 max 424140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424140 Ave neighs/atom = 106.035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.022883837041, Press = 5.1765761390185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13099.06 -13099.06 -13268.75 -13268.75 328.27595 328.27595 66592.199 66592.199 223.12089 223.12089 20000 -13093.868 -13093.868 -13267.261 -13267.261 335.44063 335.44063 66526.874 66526.874 1165.2479 1165.2479 Loop time of 23.4471 on 1 procs for 1000 steps with 4000 atoms Performance: 3.685 ns/day, 6.513 hours/ns, 42.649 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.939 | 22.939 | 22.939 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11074 | 0.11074 | 0.11074 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35709 | 0.35709 | 0.35709 | 0.0 | 1.52 Other | | 0.03998 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426000 ave 426000 max 426000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426000 Ave neighs/atom = 106.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.896093909294, Press = -0.259499701083576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13093.868 -13093.868 -13267.261 -13267.261 335.44063 335.44063 66526.874 66526.874 1165.2479 1165.2479 21000 -13099.002 -13099.002 -13268.703 -13268.703 328.29689 328.29689 66665.756 66665.756 -735.04575 -735.04575 Loop time of 21.9331 on 1 procs for 1000 steps with 4000 atoms Performance: 3.939 ns/day, 6.093 hours/ns, 45.593 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.528 | 21.528 | 21.528 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060041 | 0.060041 | 0.060041 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28542 | 0.28542 | 0.28542 | 0.0 | 1.30 Other | | 0.0598 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427246 ave 427246 max 427246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427246 Ave neighs/atom = 106.811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.924773371173, Press = 1.17022213278005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13099.002 -13099.002 -13268.703 -13268.703 328.29689 328.29689 66665.756 66665.756 -735.04575 -735.04575 22000 -13094.085 -13094.085 -13265.964 -13265.964 332.51237 332.51237 66593.334 66593.334 343.16382 343.16382 Loop time of 20.6938 on 1 procs for 1000 steps with 4000 atoms Performance: 4.175 ns/day, 5.748 hours/ns, 48.324 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.269 | 20.269 | 20.269 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059682 | 0.059682 | 0.059682 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32482 | 0.32482 | 0.32482 | 0.0 | 1.57 Other | | 0.04076 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424248 ave 424248 max 424248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424248 Ave neighs/atom = 106.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.959780109833, Press = 1.54324105416002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13094.085 -13094.085 -13265.964 -13265.964 332.51237 332.51237 66593.334 66593.334 343.16382 343.16382 23000 -13096.335 -13096.335 -13267.862 -13267.862 331.83013 331.83013 66633.64 66633.64 -268.0252 -268.0252 Loop time of 20.1472 on 1 procs for 1000 steps with 4000 atoms Performance: 4.288 ns/day, 5.596 hours/ns, 49.635 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.822 | 19.822 | 19.822 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079853 | 0.079853 | 0.079853 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20506 | 0.20506 | 0.20506 | 0.0 | 1.02 Other | | 0.03994 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426204 ave 426204 max 426204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426204 Ave neighs/atom = 106.551 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.843579188627, Press = 0.842893717738239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13096.335 -13096.335 -13267.862 -13267.862 331.83013 331.83013 66633.64 66633.64 -268.0252 -268.0252 24000 -13097.589 -13097.589 -13267.763 -13267.763 329.21279 329.21279 66601.949 66601.949 6.4511946 6.4511946 Loop time of 20.3459 on 1 procs for 1000 steps with 4000 atoms Performance: 4.247 ns/day, 5.652 hours/ns, 49.150 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.77 | 19.77 | 19.77 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079358 | 0.079358 | 0.079358 | 0.0 | 0.39 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.45647 | 0.45647 | 0.45647 | 0.0 | 2.24 Other | | 0.0397 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425208 ave 425208 max 425208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425208 Ave neighs/atom = 106.302 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.856621384023, Press = 2.2828427185964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13097.589 -13097.589 -13267.763 -13267.763 329.21279 329.21279 66601.949 66601.949 6.4511946 6.4511946 25000 -13095.399 -13095.399 -13264.612 -13264.612 327.35245 327.35245 66601.12 66601.12 461.23785 461.23785 Loop time of 20.301 on 1 procs for 1000 steps with 4000 atoms Performance: 4.256 ns/day, 5.639 hours/ns, 49.259 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.825 | 19.825 | 19.825 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039388 | 0.039388 | 0.039388 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38696 | 0.38696 | 0.38696 | 0.0 | 1.91 Other | | 0.04973 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425460 ave 425460 max 425460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425460 Ave neighs/atom = 106.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.733108695311, Press = 0.421531905878385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13095.399 -13095.399 -13264.612 -13264.612 327.35245 327.35245 66601.12 66601.12 461.23785 461.23785 26000 -13098.655 -13098.655 -13269.737 -13269.737 330.97089 330.97089 66700.959 66700.959 -1289.2333 -1289.2333 Loop time of 19.7313 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.481 hours/ns, 50.681 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.201 | 19.201 | 19.201 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096425 | 0.096425 | 0.096425 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39476 | 0.39476 | 0.39476 | 0.0 | 2.00 Other | | 0.03879 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425428 ave 425428 max 425428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425428 Ave neighs/atom = 106.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.798439704493, Press = 0.925303336511157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13098.655 -13098.655 -13269.737 -13269.737 330.97089 330.97089 66700.959 66700.959 -1289.2333 -1289.2333 27000 -13090.608 -13090.608 -13263.477 -13263.477 334.42524 334.42524 66538.651 66538.651 1077.3972 1077.3972 Loop time of 19.5475 on 1 procs for 1000 steps with 4000 atoms Performance: 4.420 ns/day, 5.430 hours/ns, 51.158 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.134 | 19.134 | 19.134 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1593 | 0.1593 | 0.1593 | 0.0 | 0.81 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23445 | 0.23445 | 0.23445 | 0.0 | 1.20 Other | | 0.01976 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423716 ave 423716 max 423716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423716 Ave neighs/atom = 105.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.912198072562, Press = 1.72670999638677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13090.608 -13090.608 -13263.477 -13263.477 334.42524 334.42524 66538.651 66538.651 1077.3972 1077.3972 28000 -13095.656 -13095.656 -13266.488 -13266.488 330.48682 330.48682 66629.989 66629.989 -136.81484 -136.81484 Loop time of 17.0039 on 1 procs for 1000 steps with 4000 atoms Performance: 5.081 ns/day, 4.723 hours/ns, 58.810 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.591 | 16.591 | 16.591 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10121 | 0.10121 | 0.10121 | 0.0 | 0.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29205 | 0.29205 | 0.29205 | 0.0 | 1.72 Other | | 0.01956 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426958 ave 426958 max 426958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426958 Ave neighs/atom = 106.74 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.930244544016, Press = -0.185994146730476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13095.656 -13095.656 -13266.488 -13266.488 330.48682 330.48682 66629.989 66629.989 -136.81484 -136.81484 29000 -13095.112 -13095.112 -13264.921 -13264.921 328.5063 328.5063 66661.991 66661.991 -364.04119 -364.04119 Loop time of 21.6929 on 1 procs for 1000 steps with 4000 atoms Performance: 3.983 ns/day, 6.026 hours/ns, 46.098 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.184 | 21.184 | 21.184 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1295 | 0.1295 | 0.1295 | 0.0 | 0.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32191 | 0.32191 | 0.32191 | 0.0 | 1.48 Other | | 0.05771 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425004 ave 425004 max 425004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425004 Ave neighs/atom = 106.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.993641332382, Press = 1.61545706254119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13095.112 -13095.112 -13264.921 -13264.921 328.5063 328.5063 66661.991 66661.991 -364.04119 -364.04119 30000 -13099.162 -13099.162 -13271.879 -13271.879 334.1329 334.1329 66530.532 66530.532 867.59977 867.59977 Loop time of 23.0343 on 1 procs for 1000 steps with 4000 atoms Performance: 3.751 ns/day, 6.398 hours/ns, 43.414 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.65 | 22.65 | 22.65 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058894 | 0.058894 | 0.058894 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30582 | 0.30582 | 0.30582 | 0.0 | 1.33 Other | | 0.01948 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424384 ave 424384 max 424384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424384 Ave neighs/atom = 106.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.979013691356, Press = 1.21398201407531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13099.162 -13099.162 -13271.879 -13271.879 334.1329 334.1329 66530.532 66530.532 867.59977 867.59977 31000 -13093.344 -13093.344 -13266.669 -13266.669 335.30946 335.30946 66643.614 66643.614 -206.88299 -206.88299 Loop time of 22.7207 on 1 procs for 1000 steps with 4000 atoms Performance: 3.803 ns/day, 6.311 hours/ns, 44.013 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.25 | 22.25 | 22.25 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078922 | 0.078922 | 0.078922 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37237 | 0.37237 | 0.37237 | 0.0 | 1.64 Other | | 0.01959 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426734 ave 426734 max 426734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426734 Ave neighs/atom = 106.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.925129775966, Press = -0.245075894954677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13093.344 -13093.344 -13266.669 -13266.669 335.30946 335.30946 66643.614 66643.614 -206.88299 -206.88299 32000 -13093.501 -13093.501 -13267.849 -13267.849 337.28847 337.28847 66681.401 66681.401 -712.57628 -712.57628 Loop time of 23.712 on 1 procs for 1000 steps with 4000 atoms Performance: 3.644 ns/day, 6.587 hours/ns, 42.173 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.21 | 23.21 | 23.21 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09889 | 0.09889 | 0.09889 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38383 | 0.38383 | 0.38383 | 0.0 | 1.62 Other | | 0.01954 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424832 ave 424832 max 424832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424832 Ave neighs/atom = 106.208 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.908997043293, Press = 2.60123267178359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13093.501 -13093.501 -13267.849 -13267.849 337.28847 337.28847 66681.401 66681.401 -712.57628 -712.57628 33000 -13096.91 -13096.91 -13269.164 -13269.164 333.23623 333.23623 66485.389 66485.389 1442.9691 1442.9691 Loop time of 23.0818 on 1 procs for 1000 steps with 4000 atoms Performance: 3.743 ns/day, 6.412 hours/ns, 43.324 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.511 | 22.511 | 22.511 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05902 | 0.05902 | 0.05902 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45192 | 0.45192 | 0.45192 | 0.0 | 1.96 Other | | 0.05966 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423978 ave 423978 max 423978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423978 Ave neighs/atom = 105.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.92968492921, Press = 0.223498599185439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13096.91 -13096.91 -13269.164 -13269.164 333.23623 333.23623 66485.389 66485.389 1442.9691 1442.9691 34000 -13093.35 -13093.35 -13264.079 -13264.079 330.28571 330.28571 66702.017 66702.017 -696.66237 -696.66237 Loop time of 21.2998 on 1 procs for 1000 steps with 4000 atoms Performance: 4.056 ns/day, 5.917 hours/ns, 46.949 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.82 | 20.82 | 20.82 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11884 | 0.11884 | 0.11884 | 0.0 | 0.56 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.34127 | 0.34127 | 0.34127 | 0.0 | 1.60 Other | | 0.01944 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428076 ave 428076 max 428076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428076 Ave neighs/atom = 107.019 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.943249520455, Press = 0.414765317319285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13093.35 -13093.35 -13264.079 -13264.079 330.28571 330.28571 66702.017 66702.017 -696.66237 -696.66237 35000 -13097.861 -13097.861 -13268.388 -13268.388 329.89565 329.89565 66612.16 66612.16 78.226646 78.226646 Loop time of 20.5128 on 1 procs for 1000 steps with 4000 atoms Performance: 4.212 ns/day, 5.698 hours/ns, 48.750 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.924 | 19.924 | 19.924 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098506 | 0.098506 | 0.098506 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45136 | 0.45136 | 0.45136 | 0.0 | 2.20 Other | | 0.03939 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423784 ave 423784 max 423784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423784 Ave neighs/atom = 105.946 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.873952052232, Press = 1.4704076960762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13097.861 -13097.861 -13268.388 -13268.388 329.89565 329.89565 66612.16 66612.16 78.226646 78.226646 36000 -13094.606 -13094.606 -13267.734 -13267.734 334.92887 334.92887 66573.573 66573.573 545.39048 545.39048 Loop time of 24.0506 on 1 procs for 1000 steps with 4000 atoms Performance: 3.592 ns/day, 6.681 hours/ns, 41.579 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.643 | 23.643 | 23.643 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058168 | 0.058168 | 0.058168 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32997 | 0.32997 | 0.32997 | 0.0 | 1.37 Other | | 0.01926 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425552 ave 425552 max 425552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425552 Ave neighs/atom = 106.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.887048496253, Press = 0.198543210969048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13094.606 -13094.606 -13267.734 -13267.734 334.92887 334.92887 66573.573 66573.573 545.39048 545.39048 37000 -13096.123 -13096.123 -13270.382 -13270.382 337.11602 337.11602 66709.659 66709.659 -1201.9837 -1201.9837 Loop time of 23.1955 on 1 procs for 1000 steps with 4000 atoms Performance: 3.725 ns/day, 6.443 hours/ns, 43.112 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.627 | 22.627 | 22.627 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058157 | 0.058157 | 0.058157 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43085 | 0.43085 | 0.43085 | 0.0 | 1.86 Other | | 0.07955 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426062 ave 426062 max 426062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426062 Ave neighs/atom = 106.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.875838376205, Press = 0.493847008879215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13096.123 -13096.123 -13270.382 -13270.382 337.11602 337.11602 66709.659 66709.659 -1201.9837 -1201.9837 38000 -13093.53 -13093.53 -13266.324 -13266.324 334.28251 334.28251 66539.384 66539.384 1082.6023 1082.6023 Loop time of 23.8237 on 1 procs for 1000 steps with 4000 atoms Performance: 3.627 ns/day, 6.618 hours/ns, 41.975 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.251 | 23.251 | 23.251 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09841 | 0.09841 | 0.09841 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42165 | 0.42165 | 0.42165 | 0.0 | 1.77 Other | | 0.05244 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423506 ave 423506 max 423506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423506 Ave neighs/atom = 105.876 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.894080263954, Press = 1.99549608386159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13093.53 -13093.53 -13266.324 -13266.324 334.28251 334.28251 66539.384 66539.384 1082.6023 1082.6023 39000 -13097.518 -13097.518 -13270.608 -13270.608 334.85418 334.85418 66577.535 66577.535 371.78972 371.78972 Loop time of 22.6178 on 1 procs for 1000 steps with 4000 atoms Performance: 3.820 ns/day, 6.283 hours/ns, 44.213 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.006 | 22.006 | 22.006 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059194 | 0.059194 | 0.059194 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49301 | 0.49301 | 0.49301 | 0.0 | 2.18 Other | | 0.05931 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427114 ave 427114 max 427114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427114 Ave neighs/atom = 106.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.892792198769, Press = -0.519319941530161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13097.518 -13097.518 -13270.608 -13270.608 334.85418 334.85418 66577.535 66577.535 371.78972 371.78972 40000 -13101.389 -13101.389 -13270.224 -13270.224 326.62274 326.62274 66641.891 66641.891 -548.90582 -548.90582 Loop time of 22.4403 on 1 procs for 1000 steps with 4000 atoms Performance: 3.850 ns/day, 6.233 hours/ns, 44.563 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.977 | 21.977 | 21.977 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057776 | 0.057776 | 0.057776 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38641 | 0.38641 | 0.38641 | 0.0 | 1.72 Other | | 0.01888 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425866 ave 425866 max 425866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425866 Ave neighs/atom = 106.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.87527666061, Press = 0.945317441797028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13101.389 -13101.389 -13270.224 -13270.224 326.62274 326.62274 66641.891 66641.891 -548.90582 -548.90582 41000 -13092.852 -13092.852 -13264.262 -13264.262 331.6055 331.6055 66601.303 66601.303 338.20002 338.20002 Loop time of 23.5319 on 1 procs for 1000 steps with 4000 atoms Performance: 3.672 ns/day, 6.537 hours/ns, 42.496 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.964 | 22.964 | 22.964 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057996 | 0.057996 | 0.057996 | 0.0 | 0.25 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.45058 | 0.45058 | 0.45058 | 0.0 | 1.91 Other | | 0.05929 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424962 ave 424962 max 424962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424962 Ave neighs/atom = 106.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.836648456951, Press = 0.733072257308542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13092.852 -13092.852 -13264.262 -13264.262 331.6055 331.6055 66601.303 66601.303 338.20002 338.20002 42000 -13092.766 -13092.766 -13263.316 -13263.316 329.94037 329.94037 66604.115 66604.115 225.37078 225.37078 Loop time of 23.8422 on 1 procs for 1000 steps with 4000 atoms Performance: 3.624 ns/day, 6.623 hours/ns, 41.942 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.211 | 23.211 | 23.211 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03951 | 0.03951 | 0.03951 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50045 | 0.50045 | 0.50045 | 0.0 | 2.10 Other | | 0.09096 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425416 ave 425416 max 425416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425416 Ave neighs/atom = 106.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.78065476526, Press = 0.152159297019989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13092.766 -13092.766 -13263.316 -13263.316 329.94037 329.94037 66604.115 66604.115 225.37078 225.37078 43000 -13093.968 -13093.968 -13265.38 -13265.38 331.60863 331.60863 66726.06 66726.06 -1305.9449 -1305.9449 Loop time of 23.2033 on 1 procs for 1000 steps with 4000 atoms Performance: 3.724 ns/day, 6.445 hours/ns, 43.097 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.756 | 22.756 | 22.756 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057712 | 0.057712 | 0.057712 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3704 | 0.3704 | 0.3704 | 0.0 | 1.60 Other | | 0.01913 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425550 ave 425550 max 425550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425550 Ave neighs/atom = 106.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.777415674356, Press = 1.1202019089096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13093.968 -13093.968 -13265.38 -13265.38 331.60863 331.60863 66726.06 66726.06 -1305.9449 -1305.9449 44000 -13098.382 -13098.382 -13273.337 -13273.337 338.46247 338.46247 66453.797 66453.797 1724.1623 1724.1623 Loop time of 25.2855 on 1 procs for 1000 steps with 4000 atoms Performance: 3.417 ns/day, 7.024 hours/ns, 39.548 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.748 | 24.748 | 24.748 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078067 | 0.078067 | 0.078067 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42022 | 0.42022 | 0.42022 | 0.0 | 1.66 Other | | 0.03915 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423188 ave 423188 max 423188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423188 Ave neighs/atom = 105.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.827141312944, Press = 1.54427033295285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13098.382 -13098.382 -13273.337 -13273.337 338.46247 338.46247 66453.797 66453.797 1724.1623 1724.1623 45000 -13095.208 -13095.208 -13266.76 -13266.76 331.87962 331.87962 66633.958 66633.958 -58.036754 -58.036754 Loop time of 26.2989 on 1 procs for 1000 steps with 4000 atoms Performance: 3.285 ns/day, 7.305 hours/ns, 38.024 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.813 | 25.813 | 25.813 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057651 | 0.057651 | 0.057651 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40852 | 0.40852 | 0.40852 | 0.0 | 1.55 Other | | 0.01919 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428440 ave 428440 max 428440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428440 Ave neighs/atom = 107.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.823905676875, Press = -0.466089352675322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13095.208 -13095.208 -13266.76 -13266.76 331.87962 331.87962 66633.958 66633.958 -58.036754 -58.036754 46000 -13096.185 -13096.185 -13265.98 -13265.98 328.48039 328.48039 66684.821 66684.821 -721.99159 -721.99159 Loop time of 23.3647 on 1 procs for 1000 steps with 4000 atoms Performance: 3.698 ns/day, 6.490 hours/ns, 42.800 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.902 | 22.902 | 22.902 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085362 | 0.085362 | 0.085362 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3582 | 0.3582 | 0.3582 | 0.0 | 1.53 Other | | 0.0189 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425084 ave 425084 max 425084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425084 Ave neighs/atom = 106.271 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.83303287711, Press = 0.943819892356614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13096.185 -13096.185 -13265.98 -13265.98 328.48039 328.48039 66684.821 66684.821 -721.99159 -721.99159 47000 -13088.771 -13088.771 -13265.557 -13265.557 342.00447 342.00447 66556.047 66556.047 921.02103 921.02103 Loop time of 25.2103 on 1 procs for 1000 steps with 4000 atoms Performance: 3.427 ns/day, 7.003 hours/ns, 39.666 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.473 | 24.473 | 24.473 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11824 | 0.11824 | 0.11824 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54035 | 0.54035 | 0.54035 | 0.0 | 2.14 Other | | 0.07906 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424022 ave 424022 max 424022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424022 Ave neighs/atom = 106.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.898814031957, Press = 0.790314320837071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13088.771 -13088.771 -13265.557 -13265.557 342.00447 342.00447 66556.047 66556.047 921.02103 921.02103 48000 -13093.191 -13093.191 -13266.217 -13266.217 334.73113 334.73113 66646.285 66646.285 -212.79164 -212.79164 Loop time of 25.5864 on 1 procs for 1000 steps with 4000 atoms Performance: 3.377 ns/day, 7.107 hours/ns, 39.083 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.921 | 24.921 | 24.921 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15779 | 0.15779 | 0.15779 | 0.0 | 0.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46886 | 0.46886 | 0.46886 | 0.0 | 1.83 Other | | 0.03895 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426178 ave 426178 max 426178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426178 Ave neighs/atom = 106.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.903546767023, Press = 0.117509112447942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13093.191 -13093.191 -13266.217 -13266.217 334.73113 334.73113 66646.285 66646.285 -212.79164 -212.79164 49000 -13098.788 -13098.788 -13270.096 -13270.096 331.4069 331.4069 66638.141 66638.141 -530.33092 -530.33092 Loop time of 24.9259 on 1 procs for 1000 steps with 4000 atoms Performance: 3.466 ns/day, 6.924 hours/ns, 40.119 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.379 | 24.379 | 24.379 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078012 | 0.078012 | 0.078012 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40947 | 0.40947 | 0.40947 | 0.0 | 1.64 Other | | 0.05904 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424838 ave 424838 max 424838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424838 Ave neighs/atom = 106.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.880325989744, Press = 1.14197912943876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13098.788 -13098.788 -13270.096 -13270.096 331.4069 331.4069 66638.141 66638.141 -530.33092 -530.33092 50000 -13094.337 -13094.337 -13267.108 -13267.108 334.23606 334.23606 66565.946 66565.946 601.42407 601.42407 Loop time of 24.776 on 1 procs for 1000 steps with 4000 atoms Performance: 3.487 ns/day, 6.882 hours/ns, 40.362 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.132 | 24.132 | 24.132 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077387 | 0.077387 | 0.077387 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46745 | 0.46745 | 0.46745 | 0.0 | 1.89 Other | | 0.09901 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424818 ave 424818 max 424818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424818 Ave neighs/atom = 106.204 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.884559449863, Press = 0.528910362945237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13094.337 -13094.337 -13267.108 -13267.108 334.23606 334.23606 66565.946 66565.946 601.42407 601.42407 51000 -13093.928 -13093.928 -13266.26 -13266.26 333.3891 333.3891 66653.534 66653.534 -322.66199 -322.66199 Loop time of 23.9816 on 1 procs for 1000 steps with 4000 atoms Performance: 3.603 ns/day, 6.662 hours/ns, 41.699 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.477 | 23.477 | 23.477 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097687 | 0.097687 | 0.097687 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3683 | 0.3683 | 0.3683 | 0.0 | 1.54 Other | | 0.03886 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426448 ave 426448 max 426448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426448 Ave neighs/atom = 106.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.879429568795, Press = 0.215434717981333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13093.928 -13093.928 -13266.26 -13266.26 333.3891 333.3891 66653.534 66653.534 -322.66199 -322.66199 52000 -13097.352 -13097.352 -13270.712 -13270.712 335.37682 335.37682 66644.751 66644.751 -438.54248 -438.54248 Loop time of 23.4811 on 1 procs for 1000 steps with 4000 atoms Performance: 3.680 ns/day, 6.523 hours/ns, 42.587 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.835 | 22.835 | 22.835 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077714 | 0.077714 | 0.077714 | 0.0 | 0.33 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.50924 | 0.50924 | 0.50924 | 0.0 | 2.17 Other | | 0.0591 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424380 ave 424380 max 424380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424380 Ave neighs/atom = 106.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.85484086598, Press = 1.12675515108136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13097.352 -13097.352 -13270.712 -13270.712 335.37682 335.37682 66644.751 66644.751 -438.54248 -438.54248 53000 -13091.75 -13091.75 -13265.843 -13265.843 336.79616 336.79616 66496.855 66496.855 1542.4744 1542.4744 Loop time of 22.6821 on 1 procs for 1000 steps with 4000 atoms Performance: 3.809 ns/day, 6.301 hours/ns, 44.088 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.144 | 22.144 | 22.144 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097312 | 0.097312 | 0.097312 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4019 | 0.4019 | 0.4019 | 0.0 | 1.77 Other | | 0.03906 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424606 ave 424606 max 424606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424606 Ave neighs/atom = 106.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.857208300259, Press = 0.449816710471514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13091.75 -13091.75 -13265.843 -13265.843 336.79616 336.79616 66496.855 66496.855 1542.4744 1542.4744 54000 -13092.602 -13092.602 -13266.196 -13266.196 335.83112 335.83112 66735.353 66735.353 -1401.2843 -1401.2843 Loop time of 25.4362 on 1 procs for 1000 steps with 4000 atoms Performance: 3.397 ns/day, 7.066 hours/ns, 39.314 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.962 | 24.962 | 24.962 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097631 | 0.097631 | 0.097631 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35805 | 0.35805 | 0.35805 | 0.0 | 1.41 Other | | 0.01894 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427730 ave 427730 max 427730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427730 Ave neighs/atom = 106.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.869954620512, Press = -0.468976461181131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13092.602 -13092.602 -13266.196 -13266.196 335.83112 335.83112 66735.353 66735.353 -1401.2843 -1401.2843 55000 -13101.572 -13101.572 -13270.558 -13270.558 326.9155 326.9155 66606.864 66606.864 -156.99259 -156.99259 Loop time of 28.5117 on 1 procs for 1000 steps with 4000 atoms Performance: 3.030 ns/day, 7.920 hours/ns, 35.073 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.634 | 27.634 | 27.634 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097915 | 0.097915 | 0.097915 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.74066 | 0.74066 | 0.74066 | 0.0 | 2.60 Other | | 0.03923 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422750 ave 422750 max 422750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422750 Ave neighs/atom = 105.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.844485335849, Press = 1.16386686432829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13101.572 -13101.572 -13270.558 -13270.558 326.9155 326.9155 66606.864 66606.864 -156.99259 -156.99259 56000 -13095.422 -13095.422 -13267.176 -13267.176 332.26955 332.26955 66588.731 66588.731 413.60293 413.60293 Loop time of 28.7758 on 1 procs for 1000 steps with 4000 atoms Performance: 3.003 ns/day, 7.993 hours/ns, 34.751 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.867 | 27.867 | 27.867 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15853 | 0.15853 | 0.15853 | 0.0 | 0.55 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.65071 | 0.65071 | 0.65071 | 0.0 | 2.26 Other | | 0.09944 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425452 ave 425452 max 425452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425452 Ave neighs/atom = 106.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.83386515398, Press = 0.161721132867431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13095.422 -13095.422 -13267.176 -13267.176 332.26955 332.26955 66588.731 66588.731 413.60293 413.60293 57000 -13099.894 -13099.894 -13271.874 -13271.874 332.70712 332.70712 66656.75 66656.75 -583.06743 -583.06743 Loop time of 28.8955 on 1 procs for 1000 steps with 4000 atoms Performance: 2.990 ns/day, 8.027 hours/ns, 34.607 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.336 | 28.336 | 28.336 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078306 | 0.078306 | 0.078306 | 0.0 | 0.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42227 | 0.42227 | 0.42227 | 0.0 | 1.46 Other | | 0.05933 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426048 ave 426048 max 426048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426048 Ave neighs/atom = 106.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.796771013649, Press = 0.307411624843686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13099.894 -13099.894 -13271.874 -13271.874 332.70712 332.70712 66656.75 66656.75 -583.06743 -583.06743 58000 -13092.677 -13092.677 -13268.584 -13268.584 340.30341 340.30341 66572.743 66572.743 586.99109 586.99109 Loop time of 31.335 on 1 procs for 1000 steps with 4000 atoms Performance: 2.757 ns/day, 8.704 hours/ns, 31.913 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.582 | 30.582 | 30.582 | 0.0 | 97.60 Neigh | 0.054854 | 0.054854 | 0.054854 | 0.0 | 0.18 Comm | 0.13893 | 0.13893 | 0.13893 | 0.0 | 0.44 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.46017 | 0.46017 | 0.46017 | 0.0 | 1.47 Other | | 0.09927 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426656 ave 426656 max 426656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426656 Ave neighs/atom = 106.664 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.801222284934, Press = 1.20319077802214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13092.677 -13092.677 -13268.584 -13268.584 340.30341 340.30341 66572.743 66572.743 586.99109 586.99109 59000 -13099.302 -13099.302 -13269.684 -13269.684 329.61658 329.61658 66516.895 66516.895 884.78229 884.78229 Loop time of 28.4115 on 1 procs for 1000 steps with 4000 atoms Performance: 3.041 ns/day, 7.892 hours/ns, 35.197 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.955 | 27.955 | 27.955 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077534 | 0.077534 | 0.077534 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35959 | 0.35959 | 0.35959 | 0.0 | 1.27 Other | | 0.01894 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426408 ave 426408 max 426408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426408 Ave neighs/atom = 106.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.796715084172, Press = -0.594782025099368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13099.302 -13099.302 -13269.684 -13269.684 329.61658 329.61658 66516.895 66516.895 884.78229 884.78229 60000 -13093.166 -13093.166 -13265.172 -13265.172 332.75817 332.75817 66663.797 66663.797 -540.73992 -540.73992 Loop time of 28.734 on 1 procs for 1000 steps with 4000 atoms Performance: 3.007 ns/day, 7.982 hours/ns, 34.802 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.235 | 28.235 | 28.235 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03775 | 0.03775 | 0.03775 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.38154 | 0.38154 | 0.38154 | 0.0 | 1.33 Other | | 0.07932 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427106 ave 427106 max 427106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427106 Ave neighs/atom = 106.776 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.803794837888, Press = 0.667907043220429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13093.166 -13093.166 -13265.172 -13265.172 332.75817 332.75817 66663.797 66663.797 -540.73992 -540.73992 61000 -13094.429 -13094.429 -13268.79 -13268.79 337.31217 337.31217 66563.912 66563.912 514.8385 514.8385 Loop time of 28.6221 on 1 procs for 1000 steps with 4000 atoms Performance: 3.019 ns/day, 7.951 hours/ns, 34.938 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.945 | 27.945 | 27.945 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11812 | 0.11812 | 0.11812 | 0.0 | 0.41 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.4997 | 0.4997 | 0.4997 | 0.0 | 1.75 Other | | 0.0593 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424356 ave 424356 max 424356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424356 Ave neighs/atom = 106.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.805945642215, Press = 0.393741982901043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13094.429 -13094.429 -13268.79 -13268.79 337.31217 337.31217 66563.912 66563.912 514.8385 514.8385 62000 -13096.656 -13096.656 -13268.868 -13268.868 333.1551 333.1551 66665.82 66665.82 -687.02977 -687.02977 Loop time of 28.7305 on 1 procs for 1000 steps with 4000 atoms Performance: 3.007 ns/day, 7.981 hours/ns, 34.806 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.932 | 27.932 | 27.932 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13882 | 0.13882 | 0.13882 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.60066 | 0.60066 | 0.60066 | 0.0 | 2.09 Other | | 0.05948 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425844 ave 425844 max 425844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425844 Ave neighs/atom = 106.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.842223061229, Press = 0.194869934258358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13096.656 -13096.656 -13268.868 -13268.868 333.1551 333.1551 66665.82 66665.82 -687.02977 -687.02977 63000 -13099.788 -13099.788 -13270.42 -13270.42 330.09908 330.09908 66597.933 66597.933 33.219488 33.219488 Loop time of 28.7144 on 1 procs for 1000 steps with 4000 atoms Performance: 3.009 ns/day, 7.976 hours/ns, 34.826 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.056 | 28.056 | 28.056 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15833 | 0.15833 | 0.15833 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44056 | 0.44056 | 0.44056 | 0.0 | 1.53 Other | | 0.05919 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424310 ave 424310 max 424310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424310 Ave neighs/atom = 106.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.8154483826, Press = 1.08377901754616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13099.788 -13099.788 -13270.42 -13270.42 330.09908 330.09908 66597.933 66597.933 33.219488 33.219488 64000 -13095.182 -13095.182 -13267.62 -13267.62 333.59181 333.59181 66475.806 66475.806 1700.1191 1700.1191 Loop time of 28.8207 on 1 procs for 1000 steps with 4000 atoms Performance: 2.998 ns/day, 8.006 hours/ns, 34.697 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.302 | 28.302 | 28.302 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038728 | 0.038728 | 0.038728 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44076 | 0.44076 | 0.44076 | 0.0 | 1.53 Other | | 0.03941 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425660 ave 425660 max 425660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425660 Ave neighs/atom = 106.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.804360710444, Press = -0.160538937358166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13095.182 -13095.182 -13267.62 -13267.62 333.59181 333.59181 66475.806 66475.806 1700.1191 1700.1191 65000 -13095.335 -13095.335 -13268.63 -13268.63 335.25048 335.25048 66700.255 66700.255 -1014.1357 -1014.1357 Loop time of 28.4768 on 1 procs for 1000 steps with 4000 atoms Performance: 3.034 ns/day, 7.910 hours/ns, 35.116 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.817 | 27.817 | 27.817 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1383 | 0.1383 | 0.1383 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46187 | 0.46187 | 0.46187 | 0.0 | 1.62 Other | | 0.05937 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428274 ave 428274 max 428274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428274 Ave neighs/atom = 107.069 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.796610330837, Press = 0.119348113016394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13095.335 -13095.335 -13268.63 -13268.63 335.25048 335.25048 66700.255 66700.255 -1014.1357 -1014.1357 66000 -13095.983 -13095.983 -13264.982 -13264.982 326.93984 326.93984 66599.943 66599.943 240.77716 240.77716 Loop time of 28.5991 on 1 procs for 1000 steps with 4000 atoms Performance: 3.021 ns/day, 7.944 hours/ns, 34.966 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28 | 28 | 28 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058673 | 0.058673 | 0.058673 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.48068 | 0.48068 | 0.48068 | 0.0 | 1.68 Other | | 0.05933 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423216 ave 423216 max 423216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423216 Ave neighs/atom = 105.804 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.791764238442, Press = 0.79142164507503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13095.983 -13095.983 -13264.982 -13264.982 326.93984 326.93984 66599.943 66599.943 240.77716 240.77716 67000 -13091.372 -13091.372 -13264.724 -13264.724 335.36104 335.36104 66595.891 66595.891 409.02478 409.02478 Loop time of 27.5176 on 1 procs for 1000 steps with 4000 atoms Performance: 3.140 ns/day, 7.644 hours/ns, 36.340 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.899 | 26.899 | 26.899 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057987 | 0.057987 | 0.057987 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.52087 | 0.52087 | 0.52087 | 0.0 | 1.89 Other | | 0.03936 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425626 ave 425626 max 425626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425626 Ave neighs/atom = 106.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.810541924394, Press = 0.336145722234015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13091.372 -13091.372 -13264.724 -13264.724 335.36104 335.36104 66595.891 66595.891 409.02478 409.02478 68000 -13096.478 -13096.478 -13267.152 -13267.152 330.18079 330.18079 66693.511 66693.511 -892.666 -892.666 Loop time of 27.507 on 1 procs for 1000 steps with 4000 atoms Performance: 3.141 ns/day, 7.641 hours/ns, 36.354 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.151 | 27.151 | 27.151 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057702 | 0.057702 | 0.057702 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2788 | 0.2788 | 0.2788 | 0.0 | 1.01 Other | | 0.01909 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425694 ave 425694 max 425694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425694 Ave neighs/atom = 106.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.822218078016, Press = 0.162621898693666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13096.478 -13096.478 -13267.152 -13267.152 330.18079 330.18079 66693.511 66693.511 -892.666 -892.666 69000 -13091.217 -13091.217 -13264.988 -13264.988 336.17263 336.17263 66602.507 66602.507 370.99615 370.99615 Loop time of 26.4403 on 1 procs for 1000 steps with 4000 atoms Performance: 3.268 ns/day, 7.345 hours/ns, 37.821 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.705 | 25.705 | 25.705 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13839 | 0.13839 | 0.13839 | 0.0 | 0.52 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.51826 | 0.51826 | 0.51826 | 0.0 | 1.96 Other | | 0.07891 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424056 ave 424056 max 424056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424056 Ave neighs/atom = 106.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.855800138895, Press = 1.14609334353759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13091.217 -13091.217 -13264.988 -13264.988 336.17263 336.17263 66602.507 66602.507 370.99615 370.99615 70000 -13097.545 -13097.545 -13266.169 -13266.169 326.21406 326.21406 66543.467 66543.467 822.36064 822.36064 Loop time of 26.5125 on 1 procs for 1000 steps with 4000 atoms Performance: 3.259 ns/day, 7.365 hours/ns, 37.718 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.045 | 26.045 | 26.045 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043604 | 0.043604 | 0.043604 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34399 | 0.34399 | 0.34399 | 0.0 | 1.30 Other | | 0.07935 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425476 ave 425476 max 425476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425476 Ave neighs/atom = 106.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.835268859833, Press = -0.203381753430128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13097.545 -13097.545 -13266.169 -13266.169 326.21406 326.21406 66543.467 66543.467 822.36064 822.36064 71000 -13094.183 -13094.183 -13266.753 -13266.753 333.84933 333.84933 66660.016 66660.016 -362.54905 -362.54905 Loop time of 27.5131 on 1 procs for 1000 steps with 4000 atoms Performance: 3.140 ns/day, 7.643 hours/ns, 36.346 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.815 | 26.815 | 26.815 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13857 | 0.13857 | 0.13857 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50033 | 0.50033 | 0.50033 | 0.0 | 1.82 Other | | 0.05915 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427184 ave 427184 max 427184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427184 Ave neighs/atom = 106.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.840410172891, Press = 0.457211689336467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13094.183 -13094.183 -13266.753 -13266.753 333.84933 333.84933 66660.016 66660.016 -362.54905 -362.54905 72000 -13096.169 -13096.169 -13268.011 -13268.011 332.43951 332.43951 66585.993 66585.993 262.24336 262.24336 Loop time of 25.4734 on 1 procs for 1000 steps with 4000 atoms Performance: 3.392 ns/day, 7.076 hours/ns, 39.257 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.903 | 24.903 | 24.903 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1182 | 0.1182 | 0.1182 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40241 | 0.40241 | 0.40241 | 0.0 | 1.58 Other | | 0.04945 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424350 ave 424350 max 424350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424350 Ave neighs/atom = 106.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.860402387468, Press = 0.4747913420787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13096.169 -13096.169 -13268.011 -13268.011 332.43951 332.43951 66585.993 66585.993 262.24336 262.24336 73000 -13097.212 -13097.212 -13269.014 -13269.014 332.36243 332.36243 66619.929 66619.929 -125.03326 -125.03326 Loop time of 24.4544 on 1 procs for 1000 steps with 4000 atoms Performance: 3.533 ns/day, 6.793 hours/ns, 40.892 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.716 | 23.716 | 23.716 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1176 | 0.1176 | 0.1176 | 0.0 | 0.48 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.58018 | 0.58018 | 0.58018 | 0.0 | 2.37 Other | | 0.04029 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425592 ave 425592 max 425592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425592 Ave neighs/atom = 106.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.893633359579, Press = 0.189288715828308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13097.212 -13097.212 -13269.014 -13269.014 332.36243 332.36243 66619.929 66619.929 -125.03326 -125.03326 74000 -13090.833 -13090.833 -13263.885 -13263.885 334.7801 334.7801 66629.693 66629.693 113.84257 113.84257 Loop time of 24.1389 on 1 procs for 1000 steps with 4000 atoms Performance: 3.579 ns/day, 6.705 hours/ns, 41.427 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.627 | 23.627 | 23.627 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077965 | 0.077965 | 0.077965 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39497 | 0.39497 | 0.39497 | 0.0 | 1.64 Other | | 0.03912 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425148 ave 425148 max 425148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425148 Ave neighs/atom = 106.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.904804690838, Press = 0.794744775263592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13090.833 -13090.833 -13263.885 -13263.885 334.7801 334.7801 66629.693 66629.693 113.84257 113.84257 75000 -13093.705 -13093.705 -13266.519 -13266.519 334.32134 334.32134 66530.526 66530.526 1135.0029 1135.0029 Loop time of 23.8412 on 1 procs for 1000 steps with 4000 atoms Performance: 3.624 ns/day, 6.623 hours/ns, 41.944 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.369 | 23.369 | 23.369 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081456 | 0.081456 | 0.081456 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35897 | 0.35897 | 0.35897 | 0.0 | 1.51 Other | | 0.03203 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425170 ave 425170 max 425170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425170 Ave neighs/atom = 106.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.910905084561, Press = 0.082176226519574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13093.705 -13093.705 -13266.519 -13266.519 334.32134 334.32134 66530.526 66530.526 1135.0029 1135.0029 76000 -13102.402 -13102.402 -13272.195 -13272.195 328.47513 328.47513 66680.574 66680.574 -1062.1848 -1062.1848 Loop time of 24.8569 on 1 procs for 1000 steps with 4000 atoms Performance: 3.476 ns/day, 6.905 hours/ns, 40.230 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.5 | 24.5 | 24.5 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058026 | 0.058026 | 0.058026 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21935 | 0.21935 | 0.21935 | 0.0 | 0.88 Other | | 0.07908 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426882 ave 426882 max 426882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426882 Ave neighs/atom = 106.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.900471549771, Press = 0.110603120947014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13102.402 -13102.402 -13272.195 -13272.195 328.47513 328.47513 66680.574 66680.574 -1062.1848 -1062.1848 77000 -13095.127 -13095.127 -13265.416 -13265.416 329.43636 329.43636 66595.766 66595.766 438.5608 438.5608 Loop time of 25.5773 on 1 procs for 1000 steps with 4000 atoms Performance: 3.378 ns/day, 7.105 hours/ns, 39.097 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.195 | 25.195 | 25.195 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077932 | 0.077932 | 0.077932 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2649 | 0.2649 | 0.2649 | 0.0 | 1.04 Other | | 0.03926 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423620 ave 423620 max 423620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423620 Ave neighs/atom = 105.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.875977262858, Press = 0.885693775317388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13095.127 -13095.127 -13265.416 -13265.416 329.43636 329.43636 66595.766 66595.766 438.5608 438.5608 78000 -13098.662 -13098.662 -13271.117 -13271.117 333.62578 333.62578 66577.196 66577.196 298.75307 298.75307 Loop time of 26.2617 on 1 procs for 1000 steps with 4000 atoms Performance: 3.290 ns/day, 7.295 hours/ns, 38.078 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.655 | 25.655 | 25.655 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077905 | 0.077905 | 0.077905 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46908 | 0.46908 | 0.46908 | 0.0 | 1.79 Other | | 0.05918 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425782 ave 425782 max 425782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425782 Ave neighs/atom = 106.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.87154634668, Press = 0.218867028507068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13098.662 -13098.662 -13271.117 -13271.117 333.62578 333.62578 66577.196 66577.196 298.75307 298.75307 79000 -13095.252 -13095.252 -13266.134 -13266.134 330.58349 330.58349 66635.516 66635.516 -264.01744 -264.01744 Loop time of 25.7331 on 1 procs for 1000 steps with 4000 atoms Performance: 3.358 ns/day, 7.148 hours/ns, 38.860 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.275 | 25.275 | 25.275 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098039 | 0.098039 | 0.098039 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34099 | 0.34099 | 0.34099 | 0.0 | 1.33 Other | | 0.01931 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426470 ave 426470 max 426470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426470 Ave neighs/atom = 106.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.892941441098, Press = 0.39433938092823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13095.252 -13095.252 -13266.134 -13266.134 330.58349 330.58349 66635.516 66635.516 -264.01744 -264.01744 80000 -13101.388 -13101.388 -13270.523 -13270.523 327.20321 327.20321 66562.086 66562.086 473.20584 473.20584 Loop time of 23.7449 on 1 procs for 1000 steps with 4000 atoms Performance: 3.639 ns/day, 6.596 hours/ns, 42.114 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.268 | 23.268 | 23.268 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077879 | 0.077879 | 0.077879 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37988 | 0.37988 | 0.37988 | 0.0 | 1.60 Other | | 0.01902 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424994 ave 424994 max 424994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424994 Ave neighs/atom = 106.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.903641021889, Press = 0.415433857262979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13101.388 -13101.388 -13270.523 -13270.523 327.20321 327.20321 66562.086 66562.086 473.20584 473.20584 81000 -13095.36 -13095.36 -13265.999 -13265.999 330.11319 330.11319 66637.513 66637.513 -172.66588 -172.66588 Loop time of 24.1871 on 1 procs for 1000 steps with 4000 atoms Performance: 3.572 ns/day, 6.719 hours/ns, 41.344 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.692 | 23.692 | 23.692 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1178 | 0.1178 | 0.1178 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35883 | 0.35883 | 0.35883 | 0.0 | 1.48 Other | | 0.01886 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426014 ave 426014 max 426014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426014 Ave neighs/atom = 106.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.887446497387, Press = 0.153033682248528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13095.36 -13095.36 -13265.999 -13265.999 330.11319 330.11319 66637.513 66637.513 -172.66588 -172.66588 82000 -13102.434 -13102.434 -13272.467 -13272.467 328.93883 328.93883 66623.28 66623.28 -347.60869 -347.60869 Loop time of 22.2708 on 1 procs for 1000 steps with 4000 atoms Performance: 3.880 ns/day, 6.186 hours/ns, 44.902 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.76 | 21.76 | 21.76 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059179 | 0.059179 | 0.059179 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43226 | 0.43226 | 0.43226 | 0.0 | 1.94 Other | | 0.01911 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425040 ave 425040 max 425040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425040 Ave neighs/atom = 106.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.864950735491, Press = 0.799532272038785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13102.434 -13102.434 -13272.467 -13272.467 328.93883 328.93883 66623.28 66623.28 -347.60869 -347.60869 83000 -13094.346 -13094.346 -13267.168 -13267.168 334.33532 334.33532 66525.931 66525.931 1053.417 1053.417 Loop time of 21.4903 on 1 procs for 1000 steps with 4000 atoms Performance: 4.020 ns/day, 5.970 hours/ns, 46.533 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.901 | 20.901 | 20.901 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098052 | 0.098052 | 0.098052 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43231 | 0.43231 | 0.43231 | 0.0 | 2.01 Other | | 0.05938 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424994 ave 424994 max 424994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424994 Ave neighs/atom = 106.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.856259706127, Press = 0.0110917503929269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13094.346 -13094.346 -13267.168 -13267.168 334.33532 334.33532 66525.931 66525.931 1053.417 1053.417 84000 -13090.928 -13090.928 -13263.279 -13263.279 333.4243 333.4243 66730.56 66730.56 -940.71809 -940.71809 Loop time of 21.1558 on 1 procs for 1000 steps with 4000 atoms Performance: 4.084 ns/day, 5.877 hours/ns, 47.268 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.651 | 20.651 | 20.651 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12744 | 0.12744 | 0.12744 | 0.0 | 0.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33843 | 0.33843 | 0.33843 | 0.0 | 1.60 Other | | 0.03899 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426994 ave 426994 max 426994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426994 Ave neighs/atom = 106.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.856622156626, Press = 0.131885968384891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13090.928 -13090.928 -13263.279 -13263.279 333.4243 333.4243 66730.56 66730.56 -940.71809 -940.71809 85000 -13094.852 -13094.852 -13265.298 -13265.298 329.73799 329.73799 66619.461 66619.461 70.474078 70.474078 Loop time of 19.2847 on 1 procs for 1000 steps with 4000 atoms Performance: 4.480 ns/day, 5.357 hours/ns, 51.855 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.845 | 18.845 | 18.845 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10166 | 0.10166 | 0.10166 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29922 | 0.29922 | 0.29922 | 0.0 | 1.55 Other | | 0.039 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422746 ave 422746 max 422746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422746 Ave neighs/atom = 105.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.889126933898, Press = 0.651979919160939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13094.852 -13094.852 -13265.298 -13265.298 329.73799 329.73799 66619.461 66619.461 70.474078 70.474078 86000 -13094.72 -13094.72 -13266.673 -13266.673 332.65353 332.65353 66562.872 66562.872 663.68862 663.68862 Loop time of 18.8337 on 1 procs for 1000 steps with 4000 atoms Performance: 4.588 ns/day, 5.232 hours/ns, 53.096 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.54 | 18.54 | 18.54 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077408 | 0.077408 | 0.077408 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19781 | 0.19781 | 0.19781 | 0.0 | 1.05 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424902 ave 424902 max 424902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424902 Ave neighs/atom = 106.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891427959327, Press = 0.151552130130427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13094.72 -13094.72 -13266.673 -13266.673 332.65353 332.65353 66562.872 66562.872 663.68862 663.68862 87000 -13094.475 -13094.475 -13267.179 -13267.179 334.10689 334.10689 66675.912 66675.912 -643.32179 -643.32179 Loop time of 19.0839 on 1 procs for 1000 steps with 4000 atoms Performance: 4.527 ns/day, 5.301 hours/ns, 52.400 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.594 | 18.594 | 18.594 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061543 | 0.061543 | 0.061543 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38933 | 0.38933 | 0.38933 | 0.0 | 2.04 Other | | 0.03916 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426266 ave 426266 max 426266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426266 Ave neighs/atom = 106.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.923257444997, Press = 0.263492156708455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13094.475 -13094.475 -13267.179 -13267.179 334.10689 334.10689 66675.912 66675.912 -643.32179 -643.32179 88000 -13093.484 -13093.484 -13267.1 -13267.1 335.87231 335.87231 66578.83 66578.83 426.81947 426.81947 Loop time of 19.0148 on 1 procs for 1000 steps with 4000 atoms Performance: 4.544 ns/day, 5.282 hours/ns, 52.591 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.619 | 18.619 | 18.619 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097608 | 0.097608 | 0.097608 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27897 | 0.27897 | 0.27897 | 0.0 | 1.47 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424106 ave 424106 max 424106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424106 Ave neighs/atom = 106.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.932511405177, Press = 0.563216017738157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13093.484 -13093.484 -13267.1 -13267.1 335.87231 335.87231 66578.83 66578.83 426.81947 426.81947 89000 -13093.317 -13093.317 -13268.846 -13268.846 339.57307 339.57307 66635.376 66635.376 -243.34628 -243.34628 Loop time of 19.0198 on 1 procs for 1000 steps with 4000 atoms Performance: 4.543 ns/day, 5.283 hours/ns, 52.577 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.466 | 18.466 | 18.466 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14557 | 0.14557 | 0.14557 | 0.0 | 0.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36925 | 0.36925 | 0.36925 | 0.0 | 1.94 Other | | 0.03901 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425940 ave 425940 max 425940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425940 Ave neighs/atom = 106.485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.967081645787, Press = -0.298309811489967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13093.317 -13093.317 -13268.846 -13268.846 339.57307 339.57307 66635.376 66635.376 -243.34628 -243.34628 90000 -13093.96 -13093.96 -13263.899 -13263.899 328.75927 328.75927 66687.923 66687.923 -623.28658 -623.28658 Loop time of 13.4747 on 1 procs for 1000 steps with 4000 atoms Performance: 6.412 ns/day, 3.743 hours/ns, 74.213 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.205 | 13.205 | 13.205 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037312 | 0.037312 | 0.037312 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15992 | 0.15992 | 0.15992 | 0.0 | 1.19 Other | | 0.0726 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424660 ave 424660 max 424660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424660 Ave neighs/atom = 106.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.979659243544, Press = 0.912855217675888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13093.96 -13093.96 -13263.899 -13263.899 328.75927 328.75927 66687.923 66687.923 -623.28658 -623.28658 91000 -13095.83 -13095.83 -13267.983 -13267.983 333.04054 333.04054 66500.936 66500.936 1345.2321 1345.2321 Loop time of 18.3146 on 1 procs for 1000 steps with 4000 atoms Performance: 4.718 ns/day, 5.087 hours/ns, 54.601 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.957 | 17.957 | 17.957 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057958 | 0.057958 | 0.057958 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28031 | 0.28031 | 0.28031 | 0.0 | 1.53 Other | | 0.01954 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424492 ave 424492 max 424492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424492 Ave neighs/atom = 106.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 66614.5670597961 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0