# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.0320824623107905*${_u_distance} variable latticeconst_converted equal 4.0320824623107905*1 lattice fcc ${latticeconst_converted} lattice fcc 4.03208246231079 Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000339031 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_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 65552.3426255506 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65552.3426255506/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65552.3426255506/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65552.3426255506/(1*1*${_u_distance}) variable V0_metal equal 65552.3426255506/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65552.3426255506*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65552.3426255506 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 65552.343 65552.343 2806.0031 2806.0031 1000 -13087.735 -13087.735 -13269.309 -13269.309 351.26827 351.26827 66751.742 66751.742 -1325.7579 -1325.7579 Loop time of 21.7485 on 1 procs for 1000 steps with 4000 atoms Performance: 3.973 ns/day, 6.041 hours/ns, 45.980 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.211 | 21.211 | 21.211 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060799 | 0.060799 | 0.060799 | 0.0 | 0.28 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.4159 | 0.4159 | 0.4159 | 0.0 | 1.91 Other | | 0.06056 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13087.735 -13087.735 -13269.309 -13269.309 351.26827 351.26827 66751.742 66751.742 -1325.7579 -1325.7579 2000 -13098.308 -13098.308 -13270.407 -13270.407 332.93807 332.93807 66609.427 66609.427 -0.40388528 -0.40388528 Loop time of 23.4541 on 1 procs for 1000 steps with 4000 atoms Performance: 3.684 ns/day, 6.515 hours/ns, 42.636 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.858 | 22.858 | 22.858 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08042 | 0.08042 | 0.08042 | 0.0 | 0.34 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.43523 | 0.43523 | 0.43523 | 0.0 | 1.86 Other | | 0.08055 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422400 ave 422400 max 422400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422400 Ave neighs/atom = 105.6 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13098.308 -13098.308 -13270.407 -13270.407 332.93807 332.93807 66609.427 66609.427 -0.40388528 -0.40388528 3000 -13095.847 -13095.847 -13269.136 -13269.136 335.24045 335.24045 66582.788 66582.788 199.16515 199.16515 Loop time of 22.8946 on 1 procs for 1000 steps with 4000 atoms Performance: 3.774 ns/day, 6.360 hours/ns, 43.678 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.362 | 22.362 | 22.362 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10056 | 0.10056 | 0.10056 | 0.0 | 0.44 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.38556 | 0.38556 | 0.38556 | 0.0 | 1.68 Other | | 0.04597 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424974 ave 424974 max 424974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424974 Ave neighs/atom = 106.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13095.847 -13095.847 -13269.136 -13269.136 335.24045 335.24045 66582.788 66582.788 199.16515 199.16515 4000 -13093.313 -13093.313 -13265.617 -13265.617 333.3354 333.3354 66671.62 66671.62 -585.54064 -585.54064 Loop time of 22.4019 on 1 procs for 1000 steps with 4000 atoms Performance: 3.857 ns/day, 6.223 hours/ns, 44.639 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.864 | 21.864 | 21.864 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10017 | 0.10017 | 0.10017 | 0.0 | 0.45 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.39729 | 0.39729 | 0.39729 | 0.0 | 1.77 Other | | 0.04044 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426160 ave 426160 max 426160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426160 Ave neighs/atom = 106.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13093.313 -13093.313 -13265.617 -13265.617 333.3354 333.3354 66671.62 66671.62 -585.54064 -585.54064 5000 -13099.201 -13099.201 -13268.075 -13268.075 326.69823 326.69823 66588.523 66588.523 140.77799 140.77799 Loop time of 21.6874 on 1 procs for 1000 steps with 4000 atoms Performance: 3.984 ns/day, 6.024 hours/ns, 46.110 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.28 | 21.28 | 21.28 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059881 | 0.059881 | 0.059881 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27721 | 0.27721 | 0.27721 | 0.0 | 1.28 Other | | 0.07018 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423958 ave 423958 max 423958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423958 Ave neighs/atom = 105.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.756960262423, Press = 459.402100473974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13099.201 -13099.201 -13268.075 -13268.075 326.69823 326.69823 66588.523 66588.523 140.77799 140.77799 6000 -13092.648 -13092.648 -13267.531 -13267.531 338.32199 338.32199 66544.438 66544.438 855.01625 855.01625 Loop time of 20.2896 on 1 procs for 1000 steps with 4000 atoms Performance: 4.258 ns/day, 5.636 hours/ns, 49.286 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.82 | 19.82 | 19.82 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080477 | 0.080477 | 0.080477 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36881 | 0.36881 | 0.36881 | 0.0 | 1.82 Other | | 0.02035 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425680 ave 425680 max 425680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425680 Ave neighs/atom = 106.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.89872275884, Press = 4.0429784265681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13092.648 -13092.648 -13267.531 -13267.531 338.32199 338.32199 66544.438 66544.438 855.01625 855.01625 7000 -13099.676 -13099.676 -13268.656 -13268.656 326.90223 326.90223 66730.345 66730.345 -1514.9456 -1514.9456 Loop time of 24.4618 on 1 procs for 1000 steps with 4000 atoms Performance: 3.532 ns/day, 6.795 hours/ns, 40.880 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.887 | 23.887 | 23.887 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11951 | 0.11951 | 0.11951 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35476 | 0.35476 | 0.35476 | 0.0 | 1.45 Other | | 0.09995 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426446 ave 426446 max 426446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426446 Ave neighs/atom = 106.612 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.00255611894, Press = 4.39710378501384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13099.676 -13099.676 -13268.656 -13268.656 326.90223 326.90223 66730.345 66730.345 -1514.9456 -1514.9456 8000 -13095.116 -13095.116 -13269.094 -13269.094 336.57248 336.57248 66549.141 66549.141 620.48911 620.48911 Loop time of 27.2723 on 1 procs for 1000 steps with 4000 atoms Performance: 3.168 ns/day, 7.576 hours/ns, 36.667 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.716 | 26.716 | 26.716 | 0.0 | 97.96 Neigh | 0.011624 | 0.011624 | 0.011624 | 0.0 | 0.04 Comm | 0.1608 | 0.1608 | 0.1608 | 0.0 | 0.59 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.34409 | 0.34409 | 0.34409 | 0.0 | 1.26 Other | | 0.03975 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428430 ave 428430 max 428430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428430 Ave neighs/atom = 107.108 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.070600142813, Press = 19.9183570744167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13095.116 -13095.116 -13269.094 -13269.094 336.57248 336.57248 66549.141 66549.141 620.48911 620.48911 9000 -13099.756 -13099.756 -13269.713 -13269.713 328.79223 328.79223 66584.802 66584.802 263.08677 263.08677 Loop time of 25.132 on 1 procs for 1000 steps with 4000 atoms Performance: 3.438 ns/day, 6.981 hours/ns, 39.790 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.697 | 24.697 | 24.697 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039796 | 0.039796 | 0.039796 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37512 | 0.37512 | 0.37512 | 0.0 | 1.49 Other | | 0.01997 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426474 ave 426474 max 426474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426474 Ave neighs/atom = 106.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.50955468248, Press = -0.587304367367723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13099.756 -13099.756 -13269.713 -13269.713 328.79223 328.79223 66584.802 66584.802 263.08677 263.08677 10000 -13095.131 -13095.131 -13270.149 -13270.149 338.58583 338.58583 66681.349 66681.349 -872.63696 -872.63696 Loop time of 24.4804 on 1 procs for 1000 steps with 4000 atoms Performance: 3.529 ns/day, 6.800 hours/ns, 40.849 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.914 | 23.914 | 23.914 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039724 | 0.039724 | 0.039724 | 0.0 | 0.16 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.48691 | 0.48691 | 0.48691 | 0.0 | 1.99 Other | | 0.04016 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426050 ave 426050 max 426050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426050 Ave neighs/atom = 106.513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.615307821129, Press = 6.34518945700333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13095.131 -13095.131 -13270.149 -13270.149 338.58583 338.58583 66681.349 66681.349 -872.63696 -872.63696 11000 -13090.139 -13090.139 -13266.241 -13266.241 340.68131 340.68131 66609.659 66609.659 303.31424 303.31424 Loop time of 23.7539 on 1 procs for 1000 steps with 4000 atoms Performance: 3.637 ns/day, 6.598 hours/ns, 42.098 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.186 | 23.186 | 23.186 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11078 | 0.11078 | 0.11078 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.4373 | 0.4373 | 0.4373 | 0.0 | 1.84 Other | | 0.02023 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424096 ave 424096 max 424096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424096 Ave neighs/atom = 106.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.650001255145, Press = 7.18459597124973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13090.139 -13090.139 -13266.241 -13266.241 340.68131 340.68131 66609.659 66609.659 303.31424 303.31424 12000 -13097.048 -13097.048 -13266.692 -13266.692 328.18681 328.18681 66628.743 66628.743 -90.56871 -90.56871 Loop time of 24.0139 on 1 procs for 1000 steps with 4000 atoms Performance: 3.598 ns/day, 6.671 hours/ns, 41.643 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.399 | 23.399 | 23.399 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12014 | 0.12014 | 0.12014 | 0.0 | 0.50 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.41485 | 0.41485 | 0.41485 | 0.0 | 1.73 Other | | 0.07994 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425596 ave 425596 max 425596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425596 Ave neighs/atom = 106.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.011004349955, Press = -1.87281090522285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13097.048 -13097.048 -13266.692 -13266.692 328.18681 328.18681 66628.743 66628.743 -90.56871 -90.56871 13000 -13093.163 -13093.163 -13266.151 -13266.151 334.65766 334.65766 66755.716 66755.716 -1505.7305 -1505.7305 Loop time of 23.1762 on 1 procs for 1000 steps with 4000 atoms Performance: 3.728 ns/day, 6.438 hours/ns, 43.148 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.692 | 22.692 | 22.692 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079651 | 0.079651 | 0.079651 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34455 | 0.34455 | 0.34455 | 0.0 | 1.49 Other | | 0.05997 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425158 ave 425158 max 425158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425158 Ave neighs/atom = 106.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.071513696259, Press = 7.3122820179288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13093.163 -13093.163 -13266.151 -13266.151 334.65766 334.65766 66755.716 66755.716 -1505.7305 -1505.7305 14000 -13099.707 -13099.707 -13271.083 -13271.083 331.53804 331.53804 66500.649 66500.649 1255.0626 1255.0626 Loop time of 23.5512 on 1 procs for 1000 steps with 4000 atoms Performance: 3.669 ns/day, 6.542 hours/ns, 42.461 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.046 | 23.046 | 23.046 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059674 | 0.059674 | 0.059674 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42546 | 0.42546 | 0.42546 | 0.0 | 1.81 Other | | 0.02006 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422974 ave 422974 max 422974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422974 Ave neighs/atom = 105.743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.855853436991, Press = 2.27457035111096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13099.707 -13099.707 -13271.083 -13271.083 331.53804 331.53804 66500.649 66500.649 1255.0626 1255.0626 15000 -13093.132 -13093.132 -13266.863 -13266.863 336.09417 336.09417 66655.151 66655.151 -297.61649 -297.61649 Loop time of 24.0156 on 1 procs for 1000 steps with 4000 atoms Performance: 3.598 ns/day, 6.671 hours/ns, 41.640 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.483 | 23.483 | 23.483 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097019 | 0.097019 | 0.097019 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34553 | 0.34553 | 0.34553 | 0.0 | 1.44 Other | | 0.09001 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427208 ave 427208 max 427208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427208 Ave neighs/atom = 106.802 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.732954251787, Press = 0.586087357276725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13093.132 -13093.132 -13266.863 -13266.863 336.09417 336.09417 66655.151 66655.151 -297.61649 -297.61649 16000 -13094.361 -13094.361 -13268.964 -13268.964 337.78077 337.78077 66624.254 66624.254 -184.5038 -184.5038 Loop time of 23.1392 on 1 procs for 1000 steps with 4000 atoms Performance: 3.734 ns/day, 6.428 hours/ns, 43.217 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.66 | 22.66 | 22.66 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11946 | 0.11946 | 0.11946 | 0.0 | 0.52 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33999 | 0.33999 | 0.33999 | 0.0 | 1.47 Other | | 0.01982 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424294 ave 424294 max 424294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424294 Ave neighs/atom = 106.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.629619931594, Press = 3.44029614465509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13094.361 -13094.361 -13268.964 -13268.964 337.78077 337.78077 66624.254 66624.254 -184.5038 -184.5038 17000 -13092.069 -13092.069 -13265.521 -13265.521 335.55351 335.55351 66616.104 66616.104 219.89135 219.89135 Loop time of 21.6499 on 1 procs for 1000 steps with 4000 atoms Performance: 3.991 ns/day, 6.014 hours/ns, 46.190 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.074 | 21.074 | 21.074 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080208 | 0.080208 | 0.080208 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3953 | 0.3953 | 0.3953 | 0.0 | 1.83 Other | | 0.1002 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425058 ave 425058 max 425058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425058 Ave neighs/atom = 106.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.628704614722, Press = 1.17398427278775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13092.069 -13092.069 -13265.521 -13265.521 335.55351 335.55351 66616.104 66616.104 219.89135 219.89135 18000 -13095.079 -13095.079 -13266.468 -13266.468 331.56518 331.56518 66688.278 66688.278 -718.44006 -718.44006 Loop time of 20.8741 on 1 procs for 1000 steps with 4000 atoms Performance: 4.139 ns/day, 5.798 hours/ns, 47.906 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.369 | 20.369 | 20.369 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07975 | 0.07975 | 0.07975 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34573 | 0.34573 | 0.34573 | 0.0 | 1.66 Other | | 0.07984 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424936 ave 424936 max 424936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424936 Ave neighs/atom = 106.234 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.684529605433, Press = 1.29799617725904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13095.079 -13095.079 -13266.468 -13266.468 331.56518 331.56518 66688.278 66688.278 -718.44006 -718.44006 19000 -13100.779 -13100.779 -13269.915 -13269.915 327.20504 327.20504 66537.173 66537.173 802.67497 802.67497 Loop time of 19.5517 on 1 procs for 1000 steps with 4000 atoms Performance: 4.419 ns/day, 5.431 hours/ns, 51.146 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.167 | 19.167 | 19.167 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039275 | 0.039275 | 0.039275 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32504 | 0.32504 | 0.32504 | 0.0 | 1.66 Other | | 0.0199 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423910 ave 423910 max 423910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423910 Ave neighs/atom = 105.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.649048095914, Press = 4.94016109036827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13100.779 -13100.779 -13269.915 -13269.915 327.20504 327.20504 66537.173 66537.173 802.67497 802.67497 20000 -13090.709 -13090.709 -13266.346 -13266.346 339.78223 339.78223 66588.839 66588.839 491.16001 491.16001 Loop time of 20.3413 on 1 procs for 1000 steps with 4000 atoms Performance: 4.248 ns/day, 5.650 hours/ns, 49.161 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.798 | 19.798 | 19.798 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11932 | 0.11932 | 0.11932 | 0.0 | 0.59 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34409 | 0.34409 | 0.34409 | 0.0 | 1.69 Other | | 0.08027 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426808 ave 426808 max 426808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426808 Ave neighs/atom = 106.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.644757266862, Press = -1.22999674607701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13090.709 -13090.709 -13266.346 -13266.346 339.78223 339.78223 66588.839 66588.839 491.16001 491.16001 21000 -13099.901 -13099.901 -13270.235 -13270.235 329.52297 329.52297 66667.8 66667.8 -811.90492 -811.90492 Loop time of 19.8721 on 1 procs for 1000 steps with 4000 atoms Performance: 4.348 ns/day, 5.520 hours/ns, 50.322 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.413 | 19.413 | 19.413 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065178 | 0.065178 | 0.065178 | 0.0 | 0.33 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.37423 | 0.37423 | 0.37423 | 0.0 | 1.88 Other | | 0.0198 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425464 ave 425464 max 425464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425464 Ave neighs/atom = 106.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.72413288433, Press = 2.24395175289527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13099.901 -13099.901 -13270.235 -13270.235 329.52297 329.52297 66667.8 66667.8 -811.90492 -811.90492 22000 -13093.27 -13093.27 -13266.539 -13266.539 335.201 335.201 66608.783 66608.783 163.98201 163.98201 Loop time of 19.3207 on 1 procs for 1000 steps with 4000 atoms Performance: 4.472 ns/day, 5.367 hours/ns, 51.758 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.939 | 18.939 | 18.939 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059694 | 0.059694 | 0.059694 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28195 | 0.28195 | 0.28195 | 0.0 | 1.46 Other | | 0.03995 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423962 ave 423962 max 423962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423962 Ave neighs/atom = 105.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.674008558879, Press = 2.29138963841971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13093.27 -13093.27 -13266.539 -13266.539 335.201 335.201 66608.783 66608.783 163.98201 163.98201 23000 -13099.93 -13099.93 -13271.62 -13271.62 332.14614 332.14614 66617.582 66617.582 -302.28932 -302.28932 Loop time of 19.5045 on 1 procs for 1000 steps with 4000 atoms Performance: 4.430 ns/day, 5.418 hours/ns, 51.270 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.075 | 19.075 | 19.075 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039548 | 0.039548 | 0.039548 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36977 | 0.36977 | 0.36977 | 0.0 | 1.90 Other | | 0.01974 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425426 ave 425426 max 425426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425426 Ave neighs/atom = 106.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.615677781101, Press = 1.62727184623838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13099.93 -13099.93 -13271.62 -13271.62 332.14614 332.14614 66617.582 66617.582 -302.28932 -302.28932 24000 -13092.756 -13092.756 -13264.227 -13264.227 331.72177 331.72177 66616.16 66616.16 151.87179 151.87179 Loop time of 19.5189 on 1 procs for 1000 steps with 4000 atoms Performance: 4.426 ns/day, 5.422 hours/ns, 51.233 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.095 | 19.095 | 19.095 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079819 | 0.079819 | 0.079819 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28434 | 0.28434 | 0.28434 | 0.0 | 1.46 Other | | 0.05918 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424950 ave 424950 max 424950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424950 Ave neighs/atom = 106.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.67028475112, Press = 0.842335954667743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13092.756 -13092.756 -13264.227 -13264.227 331.72177 331.72177 66616.16 66616.16 151.87179 151.87179 25000 -13101.142 -13101.142 -13270.343 -13270.343 327.33199 327.33199 66657.003 66657.003 -699.95699 -699.95699 Loop time of 23.8127 on 1 procs for 1000 steps with 4000 atoms Performance: 3.628 ns/day, 6.615 hours/ns, 41.994 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.41 | 23.41 | 23.41 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058929 | 0.058929 | 0.058929 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28189 | 0.28189 | 0.28189 | 0.0 | 1.18 Other | | 0.06221 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425396 ave 425396 max 425396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425396 Ave neighs/atom = 106.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.598835613059, Press = 2.37113241770842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13101.142 -13101.142 -13270.343 -13270.343 327.33199 327.33199 66657.003 66657.003 -699.95699 -699.95699 26000 -13098.711 -13098.711 -13269.556 -13269.556 330.51271 330.51271 66502.342 66502.342 1155.2095 1155.2095 Loop time of 22.5655 on 1 procs for 1000 steps with 4000 atoms Performance: 3.829 ns/day, 6.268 hours/ns, 44.315 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.966 | 21.966 | 21.966 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078784 | 0.078784 | 0.078784 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46104 | 0.46104 | 0.46104 | 0.0 | 2.04 Other | | 0.05993 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424436 ave 424436 max 424436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424436 Ave neighs/atom = 106.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.60801218738, Press = 1.20030426689298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13098.711 -13098.711 -13269.556 -13269.556 330.51271 330.51271 66502.342 66502.342 1155.2095 1155.2095 27000 -13091.581 -13091.581 -13264.92 -13264.92 335.33691 335.33691 66668.021 66668.021 -352.30218 -352.30218 Loop time of 23.1292 on 1 procs for 1000 steps with 4000 atoms Performance: 3.736 ns/day, 6.425 hours/ns, 43.235 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.668 | 22.668 | 22.668 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09963 | 0.09963 | 0.09963 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34241 | 0.34241 | 0.34241 | 0.0 | 1.48 Other | | 0.01959 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427662 ave 427662 max 427662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427662 Ave neighs/atom = 106.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.693687076182, Press = -0.70612440856345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13091.581 -13091.581 -13264.92 -13264.92 335.33691 335.33691 66668.021 66668.021 -352.30218 -352.30218 28000 -13094.909 -13094.909 -13267.125 -13267.125 333.16327 333.16327 66665.123 66665.123 -486.95502 -486.95502 Loop time of 22.4105 on 1 procs for 1000 steps with 4000 atoms Performance: 3.855 ns/day, 6.225 hours/ns, 44.622 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.99 | 21.99 | 21.99 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038905 | 0.038905 | 0.038905 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34193 | 0.34193 | 0.34193 | 0.0 | 1.53 Other | | 0.04001 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424290 ave 424290 max 424290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424290 Ave neighs/atom = 106.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.752052618788, Press = 2.67731003452191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13094.909 -13094.909 -13267.125 -13267.125 333.16327 333.16327 66665.123 66665.123 -486.95502 -486.95502 29000 -13095.832 -13095.832 -13270.582 -13270.582 338.06571 338.06571 66568.893 66568.893 394.91972 394.91972 Loop time of 23.6451 on 1 procs for 1000 steps with 4000 atoms Performance: 3.654 ns/day, 6.568 hours/ns, 42.292 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.135 | 23.135 | 23.135 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098921 | 0.098921 | 0.098921 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35185 | 0.35185 | 0.35185 | 0.0 | 1.49 Other | | 0.05962 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424124 ave 424124 max 424124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424124 Ave neighs/atom = 106.031 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.883313673, Press = 0.390763556547224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13095.832 -13095.832 -13270.582 -13270.582 338.06571 338.06571 66568.893 66568.893 394.91972 394.91972 30000 -13095.406 -13095.406 -13266.352 -13266.352 330.70617 330.70617 66635.938 66635.938 -254.03791 -254.03791 Loop time of 21.5012 on 1 procs for 1000 steps with 4000 atoms Performance: 4.018 ns/day, 5.973 hours/ns, 46.509 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.999 | 20.999 | 20.999 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11891 | 0.11891 | 0.11891 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36379 | 0.36379 | 0.36379 | 0.0 | 1.69 Other | | 0.01944 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426072 ave 426072 max 426072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426072 Ave neighs/atom = 106.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.911764250561, Press = 0.640343306260958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13095.406 -13095.406 -13266.352 -13266.352 330.70617 330.70617 66635.938 66635.938 -254.03791 -254.03791 31000 -13100.192 -13100.192 -13267.552 -13267.552 323.76957 323.76957 66604.608 66604.608 -132.01714 -132.01714 Loop time of 20.5916 on 1 procs for 1000 steps with 4000 atoms Performance: 4.196 ns/day, 5.720 hours/ns, 48.564 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.2 | 20.2 | 20.2 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058609 | 0.058609 | 0.058609 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31367 | 0.31367 | 0.31367 | 0.0 | 1.52 Other | | 0.01947 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424902 ave 424902 max 424902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424902 Ave neighs/atom = 106.225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.915895443538, Press = 1.38641118824741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13100.192 -13100.192 -13267.552 -13267.552 323.76957 323.76957 66604.608 66604.608 -132.01714 -132.01714 32000 -13095.935 -13095.935 -13267.843 -13267.843 332.5677 332.5677 66528.03 66528.03 940.3856 940.3856 Loop time of 23.6949 on 1 procs for 1000 steps with 4000 atoms Performance: 3.646 ns/day, 6.582 hours/ns, 42.203 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.074 | 23.074 | 23.074 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099252 | 0.099252 | 0.099252 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48221 | 0.48221 | 0.48221 | 0.0 | 2.04 Other | | 0.03943 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425122 ave 425122 max 425122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425122 Ave neighs/atom = 106.281 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.956173085037, Press = 0.907816863400188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13095.935 -13095.935 -13267.843 -13267.843 332.5677 332.5677 66528.03 66528.03 940.3856 940.3856 33000 -13094.359 -13094.359 -13265.202 -13265.202 330.50672 330.50672 66716.088 66716.088 -1084.9845 -1084.9845 Loop time of 23.914 on 1 procs for 1000 steps with 4000 atoms Performance: 3.613 ns/day, 6.643 hours/ns, 41.817 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.278 | 23.278 | 23.278 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1281 | 0.1281 | 0.1281 | 0.0 | 0.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40852 | 0.40852 | 0.40852 | 0.0 | 1.71 Other | | 0.09959 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427146 ave 427146 max 427146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427146 Ave neighs/atom = 106.787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.965107208872, Press = -0.309090432798522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13094.359 -13094.359 -13265.202 -13265.202 330.50672 330.50672 66716.088 66716.088 -1084.9845 -1084.9845 34000 -13099.03 -13099.03 -13272.147 -13272.147 334.9072 334.9072 66588.628 66588.628 36.878151 36.878151 Loop time of 23.6143 on 1 procs for 1000 steps with 4000 atoms Performance: 3.659 ns/day, 6.560 hours/ns, 42.347 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.974 | 22.974 | 22.974 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13866 | 0.13866 | 0.13866 | 0.0 | 0.59 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.46212 | 0.46212 | 0.46212 | 0.0 | 1.96 Other | | 0.03954 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423400 ave 423400 max 423400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423400 Ave neighs/atom = 105.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.910775084174, Press = 2.10524632407841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13099.03 -13099.03 -13272.147 -13272.147 334.9072 334.9072 66588.628 66588.628 36.878151 36.878151 35000 -13097.849 -13097.849 -13270.819 -13270.819 334.62358 334.62358 66573.125 66573.125 299.44279 299.44279 Loop time of 22.2888 on 1 procs for 1000 steps with 4000 atoms Performance: 3.876 ns/day, 6.191 hours/ns, 44.865 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.93 | 21.93 | 21.93 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057461 | 0.057461 | 0.057461 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26187 | 0.26187 | 0.26187 | 0.0 | 1.17 Other | | 0.03911 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425530 ave 425530 max 425530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425530 Ave neighs/atom = 106.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.943460320962, Press = 0.041444315735359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13097.849 -13097.849 -13270.819 -13270.819 334.62358 334.62358 66573.125 66573.125 299.44279 299.44279 36000 -13090.583 -13090.583 -13264.611 -13264.611 336.66999 336.66999 66678.253 66678.253 -627.06098 -627.06098 Loop time of 22.5063 on 1 procs for 1000 steps with 4000 atoms Performance: 3.839 ns/day, 6.252 hours/ns, 44.432 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.009 | 22.009 | 22.009 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097737 | 0.097737 | 0.097737 | 0.0 | 0.43 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.37969 | 0.37969 | 0.37969 | 0.0 | 1.69 Other | | 0.01938 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426086 ave 426086 max 426086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426086 Ave neighs/atom = 106.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.01021933874, Press = 0.85682256213809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13090.583 -13090.583 -13264.611 -13264.611 336.66999 336.66999 66678.253 66678.253 -627.06098 -627.06098 37000 -13098.674 -13098.674 -13267.189 -13267.189 326.00391 326.00391 66600.614 66600.614 228.93795 228.93795 Loop time of 22.6853 on 1 procs for 1000 steps with 4000 atoms Performance: 3.809 ns/day, 6.301 hours/ns, 44.081 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.979 | 21.979 | 21.979 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057871 | 0.057871 | 0.057871 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.60863 | 0.60863 | 0.60863 | 0.0 | 2.68 Other | | 0.03956 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423730 ave 423730 max 423730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423730 Ave neighs/atom = 105.933 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.061574520629, Press = 0.79579674536712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13098.674 -13098.674 -13267.189 -13267.189 326.00391 326.00391 66600.614 66600.614 228.93795 228.93795 38000 -13094.952 -13094.952 -13265.297 -13265.297 329.54426 329.54426 66599.074 66599.074 411.93999 411.93999 Loop time of 22.3547 on 1 procs for 1000 steps with 4000 atoms Performance: 3.865 ns/day, 6.210 hours/ns, 44.733 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.717 | 21.717 | 21.717 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1181 | 0.1181 | 0.1181 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47973 | 0.47973 | 0.47973 | 0.0 | 2.15 Other | | 0.03935 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425482 ave 425482 max 425482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425482 Ave neighs/atom = 106.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.117843445882, Press = 0.383221369182406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13094.952 -13094.952 -13265.297 -13265.297 329.54426 329.54426 66599.074 66599.074 411.93999 411.93999 39000 -13100.702 -13100.702 -13271.586 -13271.586 330.58614 330.58614 66651.359 66651.359 -636.85186 -636.85186 Loop time of 22.7056 on 1 procs for 1000 steps with 4000 atoms Performance: 3.805 ns/day, 6.307 hours/ns, 44.042 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.19 | 22.19 | 22.19 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086232 | 0.086232 | 0.086232 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39021 | 0.39021 | 0.39021 | 0.0 | 1.72 Other | | 0.03951 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425622 ave 425622 max 425622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425622 Ave neighs/atom = 106.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.116854467187, Press = 0.437819081360983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13100.702 -13100.702 -13271.586 -13271.586 330.58614 330.58614 66651.359 66651.359 -636.85186 -636.85186 40000 -13094.469 -13094.469 -13269.109 -13269.109 337.85309 337.85309 66595.551 66595.551 334.61987 334.61987 Loop time of 26.3534 on 1 procs for 1000 steps with 4000 atoms Performance: 3.279 ns/day, 7.320 hours/ns, 37.946 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.707 | 25.707 | 25.707 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057806 | 0.057806 | 0.057806 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.54943 | 0.54943 | 0.54943 | 0.0 | 2.08 Other | | 0.03914 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424442 ave 424442 max 424442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424442 Ave neighs/atom = 106.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.081044865963, Press = 0.925423987383344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13094.469 -13094.469 -13269.109 -13269.109 337.85309 337.85309 66595.551 66595.551 334.61987 334.61987 41000 -13102.261 -13102.261 -13273.596 -13273.596 331.45927 331.45927 66549.238 66549.238 499.5575 499.5575 Loop time of 24.1395 on 1 procs for 1000 steps with 4000 atoms Performance: 3.579 ns/day, 6.705 hours/ns, 41.426 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.58 | 23.58 | 23.58 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079361 | 0.079361 | 0.079361 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43984 | 0.43984 | 0.43984 | 0.0 | 1.82 Other | | 0.04049 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425500 ave 425500 max 425500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425500 Ave neighs/atom = 106.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.018899175275, Press = -0.410974050569864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13102.261 -13102.261 -13273.596 -13273.596 331.45927 331.45927 66549.238 66549.238 499.5575 499.5575 42000 -13098.308 -13098.308 -13268.885 -13268.885 329.99368 329.99368 66702.614 66702.614 -1143.4184 -1143.4184 Loop time of 24.088 on 1 procs for 1000 steps with 4000 atoms Performance: 3.587 ns/day, 6.691 hours/ns, 41.515 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.58 | 23.58 | 23.58 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09743 | 0.09743 | 0.09743 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37083 | 0.37083 | 0.37083 | 0.0 | 1.54 Other | | 0.03938 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426198 ave 426198 max 426198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426198 Ave neighs/atom = 106.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.018622669688, Press = 1.04920286368249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13098.308 -13098.308 -13268.885 -13268.885 329.99368 329.99368 66702.614 66702.614 -1143.4184 -1143.4184 43000 -13093.277 -13093.277 -13268.142 -13268.142 338.28756 338.28756 66505.127 66505.127 1239.8324 1239.8324 Loop time of 24.6294 on 1 procs for 1000 steps with 4000 atoms Performance: 3.508 ns/day, 6.842 hours/ns, 40.602 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.854 | 23.854 | 23.854 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13744 | 0.13744 | 0.13744 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.59887 | 0.59887 | 0.59887 | 0.0 | 2.43 Other | | 0.03913 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424120 ave 424120 max 424120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424120 Ave neighs/atom = 106.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.049404182688, Press = 1.27907108797168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13093.277 -13093.277 -13268.142 -13268.142 338.28756 338.28756 66505.127 66505.127 1239.8324 1239.8324 44000 -13093.95 -13093.95 -13268.678 -13268.678 338.02414 338.02414 66615.376 66615.376 6.1511933 6.1511933 Loop time of 25.4532 on 1 procs for 1000 steps with 4000 atoms Performance: 3.394 ns/day, 7.070 hours/ns, 39.288 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.868 | 24.868 | 24.868 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15776 | 0.15776 | 0.15776 | 0.0 | 0.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.4083 | 0.4083 | 0.4083 | 0.0 | 1.60 Other | | 0.01913 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427422 ave 427422 max 427422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427422 Ave neighs/atom = 106.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.098145866169, Press = -0.352180553977978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13093.95 -13093.95 -13268.678 -13268.678 338.02414 338.02414 66615.376 66615.376 6.1511933 6.1511933 45000 -13092.292 -13092.292 -13263.332 -13263.332 330.88837 330.88837 66686.309 66686.309 -690.33927 -690.33927 Loop time of 24.9193 on 1 procs for 1000 steps with 4000 atoms Performance: 3.467 ns/day, 6.922 hours/ns, 40.129 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.334 | 24.334 | 24.334 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15772 | 0.15772 | 0.15772 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.4087 | 0.4087 | 0.4087 | 0.0 | 1.64 Other | | 0.01904 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425322 ave 425322 max 425322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425322 Ave neighs/atom = 106.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.118344167401, Press = 0.808813263574021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13092.292 -13092.292 -13263.332 -13263.332 330.88837 330.88837 66686.309 66686.309 -690.33927 -690.33927 46000 -13096.568 -13096.568 -13265.712 -13265.712 327.21998 327.21998 66535.655 66535.655 1068.1498 1068.1498 Loop time of 24.0918 on 1 procs for 1000 steps with 4000 atoms Performance: 3.586 ns/day, 6.692 hours/ns, 41.508 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.396 | 23.396 | 23.396 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1176 | 0.1176 | 0.1176 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.53872 | 0.53872 | 0.53872 | 0.0 | 2.24 Other | | 0.03931 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423878 ave 423878 max 423878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423878 Ave neighs/atom = 105.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.120795597358, Press = 1.05798593162549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13096.568 -13096.568 -13265.712 -13265.712 327.21998 327.21998 66535.655 66535.655 1068.1498 1068.1498 47000 -13094.112 -13094.112 -13267.747 -13267.747 335.90856 335.90856 66657.604 66657.604 -438.52286 -438.52286 Loop time of 22.2289 on 1 procs for 1000 steps with 4000 atoms Performance: 3.887 ns/day, 6.175 hours/ns, 44.986 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.856 | 21.856 | 21.856 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11726 | 0.11726 | 0.11726 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23686 | 0.23686 | 0.23686 | 0.0 | 1.07 Other | | 0.01906 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427260 ave 427260 max 427260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427260 Ave neighs/atom = 106.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.112051631978, Press = -1.82995044906363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13094.112 -13094.112 -13267.747 -13267.747 335.90856 335.90856 66657.604 66657.604 -438.52286 -438.52286 48000 -13089.346 -13089.346 -13265.639 -13265.639 341.0505 341.0505 66714.782 66714.782 -1043.1038 -1043.1038 Loop time of 23.9081 on 1 procs for 1000 steps with 4000 atoms Performance: 3.614 ns/day, 6.641 hours/ns, 41.827 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.349 | 23.349 | 23.349 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12773 | 0.12773 | 0.12773 | 0.0 | 0.53 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.41231 | 0.41231 | 0.41231 | 0.0 | 1.72 Other | | 0.01927 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424646 ave 424646 max 424646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424646 Ave neighs/atom = 106.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.113881107274, Press = 1.63284714961557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13089.346 -13089.346 -13265.639 -13265.639 341.0505 341.0505 66714.782 66714.782 -1043.1038 -1043.1038 49000 -13096.329 -13096.329 -13270.132 -13270.132 336.23358 336.23358 66543.341 66543.341 655.33611 655.33611 Loop time of 22.004 on 1 procs for 1000 steps with 4000 atoms Performance: 3.927 ns/day, 6.112 hours/ns, 45.446 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.578 | 21.578 | 21.578 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078064 | 0.078064 | 0.078064 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30847 | 0.30847 | 0.30847 | 0.0 | 1.40 Other | | 0.03939 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423174 ave 423174 max 423174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423174 Ave neighs/atom = 105.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152312886556, Press = 0.491363377859174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13096.329 -13096.329 -13270.132 -13270.132 336.23358 336.23358 66543.341 66543.341 655.33611 655.33611 50000 -13095.479 -13095.479 -13267.64 -13267.64 333.05687 333.05687 66679.484 66679.484 -717.55594 -717.55594 Loop time of 24.4949 on 1 procs for 1000 steps with 4000 atoms Performance: 3.527 ns/day, 6.804 hours/ns, 40.825 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.809 | 23.809 | 23.809 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097642 | 0.097642 | 0.097642 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.52887 | 0.52887 | 0.52887 | 0.0 | 2.16 Other | | 0.05939 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426312 ave 426312 max 426312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426312 Ave neighs/atom = 106.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 66614.7572585555 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0