# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.427487522363663*${_u_distance} variable latticeconst_converted equal 4.427487522363663*1 lattice bcc ${latticeconst_converted} lattice bcc 4.42748752236366 Lattice spacing in x,y,z = 4.42749 4.42749 4.42749 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (44.2749 44.2749 44.2749) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.01037 secs variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Na__MO_707981543254_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Na mass 1 ${mass_converted} mass 1 22.98977 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 86790.4695107517 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 86790.4695107517/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 86790.4695107517/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 86790.4695107517/(1*1*${_u_distance}) variable V0_metal equal 86790.4695107517/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 86790.4695107517*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 86790.4695107517 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 16.313 ghost atom cutoff = 16.313 binsize = 8.1565, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 16.313 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.658 | 6.658 | 6.658 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1930.3072 -1930.3072 -2000.8867 -2000.8867 273.15 273.15 86790.47 86790.47 868.61144 868.61144 1000 -1851.1242 -1851.1242 -1924.7575 -1924.7575 284.96834 284.96834 90136.745 90136.745 72.708481 72.708481 Loop time of 52.1521 on 1 procs for 1000 steps with 2000 atoms Performance: 1.657 ns/day, 14.487 hours/ns, 19.175 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 | 50.986 | 50.986 | 50.986 | 0.0 | 97.76 Neigh | 0.73242 | 0.73242 | 0.73242 | 0.0 | 1.40 Comm | 0.17356 | 0.17356 | 0.17356 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24675 | 0.24675 | 0.24675 | 0.0 | 0.47 Other | | 0.01382 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8672 ave 8672 max 8672 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: 792370 ave 792370 max 792370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792370 Ave neighs/atom = 396.185 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1851.1242 -1851.1242 -1924.7575 -1924.7575 284.96834 284.96834 90136.745 90136.745 72.708481 72.708481 2000 -1855.0484 -1855.0484 -1926.3324 -1926.3324 275.87661 275.87661 90184.611 90184.611 -7.046503 -7.046503 Loop time of 53.06 on 1 procs for 1000 steps with 2000 atoms Performance: 1.628 ns/day, 14.739 hours/ns, 18.847 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.987 | 51.987 | 51.987 | 0.0 | 97.98 Neigh | 0.7807 | 0.7807 | 0.7807 | 0.0 | 1.47 Comm | 0.072469 | 0.072469 | 0.072469 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18589 | 0.18589 | 0.18589 | 0.0 | 0.35 Other | | 0.03359 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8730 ave 8730 max 8730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792882 ave 792882 max 792882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792882 Ave neighs/atom = 396.441 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1855.0484 -1855.0484 -1926.3324 -1926.3324 275.87661 275.87661 90184.611 90184.611 -7.046503 -7.046503 3000 -1856.672 -1856.672 -1924.942 -1924.942 264.21194 264.21194 90265.771 90265.771 -66.784606 -66.784606 Loop time of 50.4079 on 1 procs for 1000 steps with 2000 atoms Performance: 1.714 ns/day, 14.002 hours/ns, 19.838 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.302 | 49.302 | 49.302 | 0.0 | 97.81 Neigh | 0.66627 | 0.66627 | 0.66627 | 0.0 | 1.32 Comm | 0.1486 | 0.1486 | 0.1486 | 0.0 | 0.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.27691 | 0.27691 | 0.27691 | 0.0 | 0.55 Other | | 0.01364 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8709 ave 8709 max 8709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791508 ave 791508 max 791508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791508 Ave neighs/atom = 395.754 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1856.672 -1856.672 -1924.942 -1924.942 264.21194 264.21194 90265.771 90265.771 -66.784606 -66.784606 4000 -1857.3614 -1857.3614 -1926.5969 -1926.5969 267.94882 267.94882 90110.865 90110.865 -0.15023598 -0.15023598 Loop time of 49.5706 on 1 procs for 1000 steps with 2000 atoms Performance: 1.743 ns/day, 13.770 hours/ns, 20.173 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.429 | 48.429 | 48.429 | 0.0 | 97.70 Neigh | 0.70888 | 0.70888 | 0.70888 | 0.0 | 1.43 Comm | 0.13273 | 0.13273 | 0.13273 | 0.0 | 0.27 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26654 | 0.26654 | 0.26654 | 0.0 | 0.54 Other | | 0.03378 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8705 ave 8705 max 8705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791946 ave 791946 max 791946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791946 Ave neighs/atom = 395.973 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1857.3614 -1857.3614 -1926.5969 -1926.5969 267.94882 267.94882 90110.865 90110.865 -0.15023598 -0.15023598 5000 -1856.0617 -1856.0617 -1925.5955 -1925.5955 269.10296 269.10296 89785.054 89785.054 196.8434 196.8434 Loop time of 48.935 on 1 procs for 1000 steps with 2000 atoms Performance: 1.766 ns/day, 13.593 hours/ns, 20.435 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.929 | 47.929 | 47.929 | 0.0 | 97.94 Neigh | 0.6632 | 0.6632 | 0.6632 | 0.0 | 1.36 Comm | 0.1423 | 0.1423 | 0.1423 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18672 | 0.18672 | 0.18672 | 0.0 | 0.38 Other | | 0.01373 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8729 ave 8729 max 8729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791116 ave 791116 max 791116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791116 Ave neighs/atom = 395.558 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 265.03196382709, Press = 25.3564581647195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1856.0617 -1856.0617 -1925.5955 -1925.5955 269.10296 269.10296 89785.054 89785.054 196.8434 196.8434 6000 -1856.0049 -1856.0049 -1926.0701 -1926.0701 271.15982 271.15982 89683.193 89683.193 261.97687 261.97687 Loop time of 49.064 on 1 procs for 1000 steps with 2000 atoms Performance: 1.761 ns/day, 13.629 hours/ns, 20.382 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.985 | 47.985 | 47.985 | 0.0 | 97.80 Neigh | 0.7397 | 0.7397 | 0.7397 | 0.0 | 1.51 Comm | 0.056205 | 0.056205 | 0.056205 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22946 | 0.22946 | 0.22946 | 0.0 | 0.47 Other | | 0.05357 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8719 ave 8719 max 8719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 797154 ave 797154 max 797154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797154 Ave neighs/atom = 398.577 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.449413599243, Press = 9.76195290124399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1856.0049 -1856.0049 -1926.0701 -1926.0701 271.15982 271.15982 89683.193 89683.193 261.97687 261.97687 7000 -1855.1163 -1855.1163 -1924.7557 -1924.7557 269.51142 269.51142 89997.22 89997.22 92.920624 92.920624 Loop time of 48.2438 on 1 procs for 1000 steps with 2000 atoms Performance: 1.791 ns/day, 13.401 hours/ns, 20.728 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.121 | 47.121 | 47.121 | 0.0 | 97.67 Neigh | 0.6261 | 0.6261 | 0.6261 | 0.0 | 1.30 Comm | 0.15245 | 0.15245 | 0.15245 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29071 | 0.29071 | 0.29071 | 0.0 | 0.60 Other | | 0.05391 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8725 ave 8725 max 8725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 794574 ave 794574 max 794574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794574 Ave neighs/atom = 397.287 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.761608859902, Press = 12.4063677823157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1855.1163 -1855.1163 -1924.7557 -1924.7557 269.51142 269.51142 89997.22 89997.22 92.920624 92.920624 8000 -1857.3351 -1857.3351 -1924.9299 -1924.9299 261.59893 261.59893 90246.48 90246.48 -69.038714 -69.038714 Loop time of 47.4112 on 1 procs for 1000 steps with 2000 atoms Performance: 1.822 ns/day, 13.170 hours/ns, 21.092 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.198 | 46.198 | 46.198 | 0.0 | 97.44 Neigh | 0.71663 | 0.71663 | 0.71663 | 0.0 | 1.51 Comm | 0.17299 | 0.17299 | 0.17299 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28995 | 0.28995 | 0.28995 | 0.0 | 0.61 Other | | 0.03356 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8719 ave 8719 max 8719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791204 ave 791204 max 791204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791204 Ave neighs/atom = 395.602 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.219390330475, Press = 6.35078638229733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1857.3351 -1857.3351 -1924.9299 -1924.9299 261.59893 261.59893 90246.48 90246.48 -69.038714 -69.038714 9000 -1853.0862 -1853.0862 -1925.589 -1925.589 280.59318 280.59318 90479.043 90479.043 -143.00068 -143.00068 Loop time of 49.711 on 1 procs for 1000 steps with 2000 atoms Performance: 1.738 ns/day, 13.809 hours/ns, 20.116 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.629 | 48.629 | 48.629 | 0.0 | 97.82 Neigh | 0.68456 | 0.68456 | 0.68456 | 0.0 | 1.38 Comm | 0.11246 | 0.11246 | 0.11246 | 0.0 | 0.23 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.25084 | 0.25084 | 0.25084 | 0.0 | 0.50 Other | | 0.03368 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8709 ave 8709 max 8709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788634 ave 788634 max 788634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788634 Ave neighs/atom = 394.317 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.501654951243, Press = 2.63511986508887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1853.0862 -1853.0862 -1925.589 -1925.589 280.59318 280.59318 90479.043 90479.043 -143.00068 -143.00068 10000 -1851.9175 -1851.9175 -1923.0652 -1923.0652 275.34906 275.34906 90295.796 90295.796 -27.089337 -27.089337 Loop time of 48.5028 on 1 procs for 1000 steps with 2000 atoms Performance: 1.781 ns/day, 13.473 hours/ns, 20.617 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.388 | 47.388 | 47.388 | 0.0 | 97.70 Neigh | 0.67737 | 0.67737 | 0.67737 | 0.0 | 1.40 Comm | 0.092511 | 0.092511 | 0.092511 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27058 | 0.27058 | 0.27058 | 0.0 | 0.56 Other | | 0.07385 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8705 ave 8705 max 8705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789972 ave 789972 max 789972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789972 Ave neighs/atom = 394.986 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.611724135672, Press = 2.19350064302949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1851.9175 -1851.9175 -1923.0652 -1923.0652 275.34906 275.34906 90295.796 90295.796 -27.089337 -27.089337 11000 -1857.6413 -1857.6413 -1928.4093 -1928.4093 273.87954 273.87954 90029.282 90029.282 35.859561 35.859561 Loop time of 49.7387 on 1 procs for 1000 steps with 2000 atoms Performance: 1.737 ns/day, 13.816 hours/ns, 20.105 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.789 | 48.789 | 48.789 | 0.0 | 98.09 Neigh | 0.63166 | 0.63166 | 0.63166 | 0.0 | 1.27 Comm | 0.072369 | 0.072369 | 0.072369 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21129 | 0.21129 | 0.21129 | 0.0 | 0.42 Other | | 0.03393 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8723 ave 8723 max 8723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790490 ave 790490 max 790490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790490 Ave neighs/atom = 395.245 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.702673925579, Press = 0.97624167416528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1857.6413 -1857.6413 -1928.4093 -1928.4093 273.87954 273.87954 90029.282 90029.282 35.859561 35.859561 12000 -1857.9235 -1857.9235 -1926.6555 -1926.6555 266 266 89798.866 89798.866 163.17172 163.17172 Loop time of 48.4937 on 1 procs for 1000 steps with 2000 atoms Performance: 1.782 ns/day, 13.470 hours/ns, 20.621 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.284 | 47.284 | 47.284 | 0.0 | 97.51 Neigh | 0.7485 | 0.7485 | 0.7485 | 0.0 | 1.54 Comm | 0.15213 | 0.15213 | 0.15213 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29536 | 0.29536 | 0.29536 | 0.0 | 0.61 Other | | 0.01359 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8723 ave 8723 max 8723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791322 ave 791322 max 791322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791322 Ave neighs/atom = 395.661 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.550945349466, Press = 0.359688531911361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1857.9235 -1857.9235 -1926.6555 -1926.6555 266 266 89798.866 89798.866 163.17172 163.17172 13000 -1852.7288 -1852.7288 -1921.3344 -1921.3344 265.51086 265.51086 89929.781 89929.781 168.89655 168.89655 Loop time of 50.1223 on 1 procs for 1000 steps with 2000 atoms Performance: 1.724 ns/day, 13.923 hours/ns, 19.951 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.081 | 49.081 | 49.081 | 0.0 | 97.92 Neigh | 0.61793 | 0.61793 | 0.61793 | 0.0 | 1.23 Comm | 0.15268 | 0.15268 | 0.15268 | 0.0 | 0.30 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.25698 | 0.25698 | 0.25698 | 0.0 | 0.51 Other | | 0.01374 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8715 ave 8715 max 8715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793026 ave 793026 max 793026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793026 Ave neighs/atom = 396.513 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.412129591073, Press = 2.1788832250799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1852.7288 -1852.7288 -1921.3344 -1921.3344 265.51086 265.51086 89929.781 89929.781 168.89655 168.89655 14000 -1856.2804 -1856.2804 -1924.6374 -1924.6374 264.5487 264.5487 89987.273 89987.273 88.806496 88.806496 Loop time of 49.4901 on 1 procs for 1000 steps with 2000 atoms Performance: 1.746 ns/day, 13.747 hours/ns, 20.206 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.309 | 48.309 | 48.309 | 0.0 | 97.61 Neigh | 0.72421 | 0.72421 | 0.72421 | 0.0 | 1.46 Comm | 0.15291 | 0.15291 | 0.15291 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19038 | 0.19038 | 0.19038 | 0.0 | 0.38 Other | | 0.1137 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8721 ave 8721 max 8721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793836 ave 793836 max 793836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793836 Ave neighs/atom = 396.918 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.433298862265, Press = 2.22183873831033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1856.2804 -1856.2804 -1924.6374 -1924.6374 264.5487 264.5487 89987.273 89987.273 88.806496 88.806496 15000 -1854.2326 -1854.2326 -1923.7907 -1923.7907 269.19679 269.19679 90262.11 90262.11 -24.194018 -24.194018 Loop time of 49.5547 on 1 procs for 1000 steps with 2000 atoms Performance: 1.744 ns/day, 13.765 hours/ns, 20.180 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.417 | 48.417 | 48.417 | 0.0 | 97.70 Neigh | 0.73229 | 0.73229 | 0.73229 | 0.0 | 1.48 Comm | 0.14217 | 0.14217 | 0.14217 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23003 | 0.23003 | 0.23003 | 0.0 | 0.46 Other | | 0.03351 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8726 ave 8726 max 8726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791418 ave 791418 max 791418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791418 Ave neighs/atom = 395.709 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.388909632903, Press = 1.92673809073528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1854.2326 -1854.2326 -1923.7907 -1923.7907 269.19679 269.19679 90262.11 90262.11 -24.194018 -24.194018 16000 -1854.5191 -1854.5191 -1926.4339 -1926.4339 278.31804 278.31804 90208.857 90208.857 -18.782051 -18.782051 Loop time of 48.0075 on 1 procs for 1000 steps with 2000 atoms Performance: 1.800 ns/day, 13.335 hours/ns, 20.830 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.978 | 46.978 | 46.978 | 0.0 | 97.86 Neigh | 0.70244 | 0.70244 | 0.70244 | 0.0 | 1.46 Comm | 0.16218 | 0.16218 | 0.16218 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13103 | 0.13103 | 0.13103 | 0.0 | 0.27 Other | | 0.03369 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8717 ave 8717 max 8717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791176 ave 791176 max 791176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791176 Ave neighs/atom = 395.588 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.546155858316, Press = 0.676930305593204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1854.5191 -1854.5191 -1926.4339 -1926.4339 278.31804 278.31804 90208.857 90208.857 -18.782051 -18.782051 17000 -1856.6719 -1856.6719 -1925.6937 -1925.6937 267.12163 267.12163 90025.873 90025.873 54.347394 54.347394 Loop time of 47.9251 on 1 procs for 1000 steps with 2000 atoms Performance: 1.803 ns/day, 13.313 hours/ns, 20.866 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.958 | 46.958 | 46.958 | 0.0 | 97.98 Neigh | 0.66661 | 0.66661 | 0.66661 | 0.0 | 1.39 Comm | 0.07239 | 0.07239 | 0.07239 | 0.0 | 0.15 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21424 | 0.21424 | 0.21424 | 0.0 | 0.45 Other | | 0.01372 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8725 ave 8725 max 8725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792466 ave 792466 max 792466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792466 Ave neighs/atom = 396.233 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.529150613821, Press = 0.663004578698698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1856.6719 -1856.6719 -1925.6937 -1925.6937 267.12163 267.12163 90025.873 90025.873 54.347394 54.347394 18000 -1852.2214 -1852.2214 -1925.0207 -1925.0207 281.74084 281.74084 89715.467 89715.467 281.58424 281.58424 Loop time of 45.7735 on 1 procs for 1000 steps with 2000 atoms Performance: 1.888 ns/day, 12.715 hours/ns, 21.847 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.55 | 44.55 | 44.55 | 0.0 | 97.33 Neigh | 0.66543 | 0.66543 | 0.66543 | 0.0 | 1.45 Comm | 0.19265 | 0.19265 | 0.19265 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31179 | 0.31179 | 0.31179 | 0.0 | 0.68 Other | | 0.05351 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8721 ave 8721 max 8721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 796358 ave 796358 max 796358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796358 Ave neighs/atom = 398.179 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.533500511597, Press = 0.960230394099078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1852.2214 -1852.2214 -1925.0207 -1925.0207 281.74084 281.74084 89715.467 89715.467 281.58424 281.58424 19000 -1854.2033 -1854.2033 -1925.2906 -1925.2906 275.11528 275.11528 89827.252 89827.252 207.90906 207.90906 Loop time of 44.8632 on 1 procs for 1000 steps with 2000 atoms Performance: 1.926 ns/day, 12.462 hours/ns, 22.290 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.792 | 43.792 | 43.792 | 0.0 | 97.61 Neigh | 0.65241 | 0.65241 | 0.65241 | 0.0 | 1.45 Comm | 0.074365 | 0.074365 | 0.074365 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.33054 | 0.33054 | 0.33054 | 0.0 | 0.74 Other | | 0.01362 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8723 ave 8723 max 8723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 796948 ave 796948 max 796948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796948 Ave neighs/atom = 398.474 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.580844036693, Press = 2.44141396000801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1854.2033 -1854.2033 -1925.2906 -1925.2906 275.11528 275.11528 89827.252 89827.252 207.90906 207.90906 20000 -1855.5846 -1855.5846 -1924.719 -1924.719 267.5573 267.5573 90018.19 90018.19 84.151332 84.151332 Loop time of 44.5295 on 1 procs for 1000 steps with 2000 atoms Performance: 1.940 ns/day, 12.369 hours/ns, 22.457 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.57 | 43.57 | 43.57 | 0.0 | 97.85 Neigh | 0.61317 | 0.61317 | 0.61317 | 0.0 | 1.38 Comm | 0.13224 | 0.13224 | 0.13224 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15004 | 0.15004 | 0.15004 | 0.0 | 0.34 Other | | 0.0636 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8715 ave 8715 max 8715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 797162 ave 797162 max 797162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797162 Ave neighs/atom = 398.581 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.490848440099, Press = 2.41944057591729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1855.5846 -1855.5846 -1924.719 -1924.719 267.5573 267.5573 90018.19 90018.19 84.151332 84.151332 21000 -1850.9203 -1850.9203 -1922.2382 -1922.2382 276.00739 276.00739 90505.379 90505.379 -122.74255 -122.74255 Loop time of 45.6578 on 1 procs for 1000 steps with 2000 atoms Performance: 1.892 ns/day, 12.683 hours/ns, 21.902 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.745 | 44.745 | 44.745 | 0.0 | 98.00 Neigh | 0.57578 | 0.57578 | 0.57578 | 0.0 | 1.26 Comm | 0.072348 | 0.072348 | 0.072348 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23117 | 0.23117 | 0.23117 | 0.0 | 0.51 Other | | 0.03379 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8695 ave 8695 max 8695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792422 ave 792422 max 792422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792422 Ave neighs/atom = 396.211 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.604908659175, Press = 1.87203056832331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1850.9203 -1850.9203 -1922.2382 -1922.2382 276.00739 276.00739 90505.379 90505.379 -122.74255 -122.74255 22000 -1854.9214 -1854.9214 -1925.9932 -1925.9932 275.05557 275.05557 90404.156 90404.156 -122.38289 -122.38289 Loop time of 45.29 on 1 procs for 1000 steps with 2000 atoms Performance: 1.908 ns/day, 12.581 hours/ns, 22.080 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.303 | 44.303 | 44.303 | 0.0 | 97.82 Neigh | 0.6102 | 0.6102 | 0.6102 | 0.0 | 1.35 Comm | 0.13222 | 0.13222 | 0.13222 | 0.0 | 0.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.21041 | 0.21041 | 0.21041 | 0.0 | 0.46 Other | | 0.0337 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8710 ave 8710 max 8710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792400 ave 792400 max 792400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792400 Ave neighs/atom = 396.2 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.646043937574, Press = 1.3984588778659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1854.9214 -1854.9214 -1925.9932 -1925.9932 275.05557 275.05557 90404.156 90404.156 -122.38289 -122.38289 23000 -1857.0741 -1857.0741 -1925.9638 -1925.9638 266.61006 266.61006 90283.365 90283.365 -97.067582 -97.067582 Loop time of 42.3247 on 1 procs for 1000 steps with 2000 atoms Performance: 2.041 ns/day, 11.757 hours/ns, 23.627 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.413 | 41.413 | 41.413 | 0.0 | 97.84 Neigh | 0.5855 | 0.5855 | 0.5855 | 0.0 | 1.38 Comm | 0.11216 | 0.11216 | 0.11216 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20076 | 0.20076 | 0.20076 | 0.0 | 0.47 Other | | 0.01379 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8705 ave 8705 max 8705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790226 ave 790226 max 790226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790226 Ave neighs/atom = 395.113 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.587560215858, Press = 0.46702039006092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1857.0741 -1857.0741 -1925.9638 -1925.9638 266.61006 266.61006 90283.365 90283.365 -97.067582 -97.067582 24000 -1855.6491 -1855.6491 -1926.0209 -1926.0209 272.34626 272.34626 90182.031 90182.031 -15.99762 -15.99762 Loop time of 42.8186 on 1 procs for 1000 steps with 2000 atoms Performance: 2.018 ns/day, 11.894 hours/ns, 23.354 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.83 | 41.83 | 41.83 | 0.0 | 97.69 Neigh | 0.63271 | 0.63271 | 0.63271 | 0.0 | 1.48 Comm | 0.11225 | 0.11225 | 0.11225 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20986 | 0.20986 | 0.20986 | 0.0 | 0.49 Other | | 0.03367 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8721 ave 8721 max 8721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790144 ave 790144 max 790144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790144 Ave neighs/atom = 395.072 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.516340783069, Press = 0.122479642205743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1855.6491 -1855.6491 -1926.0209 -1926.0209 272.34626 272.34626 90182.031 90182.031 -15.99762 -15.99762 25000 -1854.342 -1854.342 -1925.1194 -1925.1194 273.91593 273.91593 89586.697 89586.697 336.48413 336.48413 Loop time of 42.6982 on 1 procs for 1000 steps with 2000 atoms Performance: 2.024 ns/day, 11.861 hours/ns, 23.420 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.592 | 41.592 | 41.592 | 0.0 | 97.41 Neigh | 0.60553 | 0.60553 | 0.60553 | 0.0 | 1.42 Comm | 0.17244 | 0.17244 | 0.17244 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29475 | 0.29475 | 0.29475 | 0.0 | 0.69 Other | | 0.03358 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8718 ave 8718 max 8718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 796784 ave 796784 max 796784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796784 Ave neighs/atom = 398.392 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.498854766449, Press = 0.424450299030556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1854.342 -1854.342 -1925.1194 -1925.1194 273.91593 273.91593 89586.697 89586.697 336.48413 336.48413 26000 -1851.6803 -1851.6803 -1923.868 -1923.868 279.37374 279.37374 89961.28 89961.28 165.22405 165.22405 Loop time of 42.6319 on 1 procs for 1000 steps with 2000 atoms Performance: 2.027 ns/day, 11.842 hours/ns, 23.457 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.713 | 41.713 | 41.713 | 0.0 | 97.85 Neigh | 0.60248 | 0.60248 | 0.60248 | 0.0 | 1.41 Comm | 0.092001 | 0.092001 | 0.092001 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19048 | 0.19048 | 0.19048 | 0.0 | 0.45 Other | | 0.0335 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8701 ave 8701 max 8701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 794072 ave 794072 max 794072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794072 Ave neighs/atom = 397.036 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.577938499888, Press = 1.17368243857374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1851.6803 -1851.6803 -1923.868 -1923.868 279.37374 279.37374 89961.28 89961.28 165.22405 165.22405 27000 -1853.4134 -1853.4134 -1924.7171 -1924.7171 275.95242 275.95242 90193.091 90193.091 19.269443 19.269443 Loop time of 40.1572 on 1 procs for 1000 steps with 2000 atoms Performance: 2.152 ns/day, 11.155 hours/ns, 24.902 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.294 | 39.294 | 39.294 | 0.0 | 97.85 Neigh | 0.56547 | 0.56547 | 0.56547 | 0.0 | 1.41 Comm | 0.11234 | 0.11234 | 0.11234 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15206 | 0.15206 | 0.15206 | 0.0 | 0.38 Other | | 0.03367 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8711 ave 8711 max 8711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 794330 ave 794330 max 794330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794330 Ave neighs/atom = 397.165 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.661401535301, Press = 1.46264764009723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1853.4134 -1853.4134 -1924.7171 -1924.7171 275.95242 275.95242 90193.091 90193.091 19.269443 19.269443 28000 -1854.0602 -1854.0602 -1925.2366 -1925.2366 275.45997 275.45997 90531.946 90531.946 -196.05805 -196.05805 Loop time of 40.5383 on 1 procs for 1000 steps with 2000 atoms Performance: 2.131 ns/day, 11.261 hours/ns, 24.668 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.634 | 39.634 | 39.634 | 0.0 | 97.77 Neigh | 0.59723 | 0.59723 | 0.59723 | 0.0 | 1.47 Comm | 0.052301 | 0.052301 | 0.052301 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2415 | 0.2415 | 0.2415 | 0.0 | 0.60 Other | | 0.01359 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8725 ave 8725 max 8725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789714 ave 789714 max 789714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789714 Ave neighs/atom = 394.857 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.596755982559, Press = 1.02858970096308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1854.0602 -1854.0602 -1925.2366 -1925.2366 275.45997 275.45997 90531.946 90531.946 -196.05805 -196.05805 29000 -1856.7842 -1856.7842 -1927.025 -1927.025 271.83911 271.83911 90107.58 90107.58 7.2916613 7.2916613 Loop time of 39.3803 on 1 procs for 1000 steps with 2000 atoms Performance: 2.194 ns/day, 10.939 hours/ns, 25.393 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.59 | 38.59 | 38.59 | 0.0 | 97.99 Neigh | 0.53329 | 0.53329 | 0.53329 | 0.0 | 1.35 Comm | 0.071874 | 0.071874 | 0.071874 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1717 | 0.1717 | 0.1717 | 0.0 | 0.44 Other | | 0.0137 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8699 ave 8699 max 8699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792276 ave 792276 max 792276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792276 Ave neighs/atom = 396.138 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.591648388913, Press = 0.405423192031005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1856.7842 -1856.7842 -1927.025 -1927.025 271.83911 271.83911 90107.58 90107.58 7.2916613 7.2916613 30000 -1852.4732 -1852.4732 -1923.8964 -1923.8964 276.41499 276.41499 90116.034 90116.034 69.768206 69.768206 Loop time of 38.5194 on 1 procs for 1000 steps with 2000 atoms Performance: 2.243 ns/day, 10.700 hours/ns, 25.961 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.807 | 37.807 | 37.807 | 0.0 | 98.15 Neigh | 0.45515 | 0.45515 | 0.45515 | 0.0 | 1.18 Comm | 0.071257 | 0.071257 | 0.071257 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15219 | 0.15219 | 0.15219 | 0.0 | 0.40 Other | | 0.03351 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8712 ave 8712 max 8712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790088 ave 790088 max 790088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790088 Ave neighs/atom = 395.044 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.59678875551, Press = 0.190229950374906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -1852.4732 -1852.4732 -1923.8964 -1923.8964 276.41499 276.41499 90116.034 90116.034 69.768206 69.768206 31000 -1856.6808 -1856.6808 -1925.2699 -1925.2699 265.44718 265.44718 89741.502 89741.502 216.99469 216.99469 Loop time of 32.9722 on 1 procs for 1000 steps with 2000 atoms Performance: 2.620 ns/day, 9.159 hours/ns, 30.329 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.336 | 32.336 | 32.336 | 0.0 | 98.07 Neigh | 0.43737 | 0.43737 | 0.43737 | 0.0 | 1.33 Comm | 0.051511 | 0.051511 | 0.051511 | 0.0 | 0.16 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13392 | 0.13392 | 0.13392 | 0.0 | 0.41 Other | | 0.0137 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8707 ave 8707 max 8707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795906 ave 795906 max 795906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795906 Ave neighs/atom = 397.953 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.641283244977, Press = 0.563717431947654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -1856.6808 -1856.6808 -1925.2699 -1925.2699 265.44718 265.44718 89741.502 89741.502 216.99469 216.99469 32000 -1854.3489 -1854.3489 -1925.0726 -1925.0726 273.70827 273.70827 89973.706 89973.706 117.50376 117.50376 Loop time of 38.421 on 1 procs for 1000 steps with 2000 atoms Performance: 2.249 ns/day, 10.672 hours/ns, 26.027 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.511 | 37.511 | 37.511 | 0.0 | 97.63 Neigh | 0.64332 | 0.64332 | 0.64332 | 0.0 | 1.67 Comm | 0.082178 | 0.082178 | 0.082178 | 0.0 | 0.21 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17095 | 0.17095 | 0.17095 | 0.0 | 0.44 Other | | 0.01346 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8730 ave 8730 max 8730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793926 ave 793926 max 793926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793926 Ave neighs/atom = 396.963 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.615721127025, Press = 0.660233640501429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -1854.3489 -1854.3489 -1925.0726 -1925.0726 273.70827 273.70827 89973.706 89973.706 117.50376 117.50376 33000 -1856.2114 -1856.2114 -1925.1522 -1925.1522 266.80804 266.80804 90082.1 90082.1 33.030916 33.030916 Loop time of 41.9396 on 1 procs for 1000 steps with 2000 atoms Performance: 2.060 ns/day, 11.650 hours/ns, 23.844 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.885 | 40.885 | 40.885 | 0.0 | 97.49 Neigh | 0.6569 | 0.6569 | 0.6569 | 0.0 | 1.57 Comm | 0.11282 | 0.11282 | 0.11282 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27104 | 0.27104 | 0.27104 | 0.0 | 0.65 Other | | 0.01372 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8716 ave 8716 max 8716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 794312 ave 794312 max 794312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794312 Ave neighs/atom = 397.156 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.550756846143, Press = 1.3384998131767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -1856.2114 -1856.2114 -1925.1522 -1925.1522 266.80804 266.80804 90082.1 90082.1 33.030916 33.030916 34000 -1854.807 -1854.807 -1925.5313 -1925.5313 273.71038 273.71038 90408.426 90408.426 -130.22856 -130.22856 Loop time of 43.4823 on 1 procs for 1000 steps with 2000 atoms Performance: 1.987 ns/day, 12.078 hours/ns, 22.998 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.422 | 42.422 | 42.422 | 0.0 | 97.56 Neigh | 0.68443 | 0.68443 | 0.68443 | 0.0 | 1.57 Comm | 0.092341 | 0.092341 | 0.092341 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24977 | 0.24977 | 0.24977 | 0.0 | 0.57 Other | | 0.03356 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8717 ave 8717 max 8717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793386 ave 793386 max 793386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793386 Ave neighs/atom = 396.693 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.518757646473, Press = 1.22353155441894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -1854.807 -1854.807 -1925.5313 -1925.5313 273.71038 273.71038 90408.426 90408.426 -130.22856 -130.22856 35000 -1854.7676 -1854.7676 -1923.1575 -1923.1575 264.67592 264.67592 90564.224 90564.224 -207.76363 -207.76363 Loop time of 43.569 on 1 procs for 1000 steps with 2000 atoms Performance: 1.983 ns/day, 12.102 hours/ns, 22.952 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.635 | 42.635 | 42.635 | 0.0 | 97.86 Neigh | 0.5882 | 0.5882 | 0.5882 | 0.0 | 1.35 Comm | 0.11251 | 0.11251 | 0.11251 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21958 | 0.21958 | 0.21958 | 0.0 | 0.50 Other | | 0.01385 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8709 ave 8709 max 8709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790298 ave 790298 max 790298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790298 Ave neighs/atom = 395.149 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.423360022527, Press = 0.986276772720474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -1854.7676 -1854.7676 -1923.1575 -1923.1575 264.67592 264.67592 90564.224 90564.224 -207.76363 -207.76363 36000 -1856.052 -1856.052 -1927.7788 -1927.7788 277.59005 277.59005 90176.693 90176.693 -25.111271 -25.111271 Loop time of 41.9762 on 1 procs for 1000 steps with 2000 atoms Performance: 2.058 ns/day, 11.660 hours/ns, 23.823 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.194 | 41.194 | 41.194 | 0.0 | 98.14 Neigh | 0.50717 | 0.50717 | 0.50717 | 0.0 | 1.21 Comm | 0.091843 | 0.091843 | 0.091843 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16943 | 0.16943 | 0.16943 | 0.0 | 0.40 Other | | 0.01355 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8701 ave 8701 max 8701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791700 ave 791700 max 791700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791700 Ave neighs/atom = 395.85 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.418573743151, Press = 0.499165297076666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -1856.052 -1856.052 -1927.7788 -1927.7788 277.59005 277.59005 90176.693 90176.693 -25.111271 -25.111271 37000 -1855.1172 -1855.1172 -1926.8287 -1926.8287 277.53109 277.53109 90148.024 90148.024 6.2062931 6.2062931 Loop time of 38.9206 on 1 procs for 1000 steps with 2000 atoms Performance: 2.220 ns/day, 10.811 hours/ns, 25.693 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.011 | 38.011 | 38.011 | 0.0 | 97.66 Neigh | 0.58013 | 0.58013 | 0.58013 | 0.0 | 1.49 Comm | 0.077933 | 0.077933 | 0.077933 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23748 | 0.23748 | 0.23748 | 0.0 | 0.61 Other | | 0.01369 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8709 ave 8709 max 8709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791428 ave 791428 max 791428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791428 Ave neighs/atom = 395.714 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.447097100943, Press = 0.310571910412637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -1855.1172 -1855.1172 -1926.8287 -1926.8287 277.53109 277.53109 90148.024 90148.024 6.2062931 6.2062931 38000 -1856.04 -1856.04 -1926.3379 -1926.3379 272.06005 272.06005 89812.75 89812.75 187.84082 187.84082 Loop time of 40.9149 on 1 procs for 1000 steps with 2000 atoms Performance: 2.112 ns/day, 11.365 hours/ns, 24.441 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.868 | 39.868 | 39.868 | 0.0 | 97.44 Neigh | 0.63667 | 0.63667 | 0.63667 | 0.0 | 1.56 Comm | 0.13644 | 0.13644 | 0.13644 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23948 | 0.23948 | 0.23948 | 0.0 | 0.59 Other | | 0.03414 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8728 ave 8728 max 8728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795206 ave 795206 max 795206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795206 Ave neighs/atom = 397.603 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.475426448772, Press = 0.0333140355567478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -1856.04 -1856.04 -1926.3379 -1926.3379 272.06005 272.06005 89812.75 89812.75 187.84082 187.84082 39000 -1852.9219 -1852.9219 -1923.119 -1923.119 271.67017 271.67017 89979.959 89979.959 146.02194 146.02194 Loop time of 40.2404 on 1 procs for 1000 steps with 2000 atoms Performance: 2.147 ns/day, 11.178 hours/ns, 24.851 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.463 | 39.463 | 39.463 | 0.0 | 98.07 Neigh | 0.5021 | 0.5021 | 0.5021 | 0.0 | 1.25 Comm | 0.071881 | 0.071881 | 0.071881 | 0.0 | 0.18 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16955 | 0.16955 | 0.16955 | 0.0 | 0.42 Other | | 0.03349 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8731 ave 8731 max 8731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793816 ave 793816 max 793816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793816 Ave neighs/atom = 396.908 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.483924023577, Press = 0.651608854612021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -1852.9219 -1852.9219 -1923.119 -1923.119 271.67017 271.67017 89979.959 89979.959 146.02194 146.02194 40000 -1854.6312 -1854.6312 -1925.8838 -1925.8838 275.75499 275.75499 90096.264 90096.264 47.74505 47.74505 Loop time of 40.9762 on 1 procs for 1000 steps with 2000 atoms Performance: 2.109 ns/day, 11.382 hours/ns, 24.404 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.994 | 39.994 | 39.994 | 0.0 | 97.60 Neigh | 0.64521 | 0.64521 | 0.64521 | 0.0 | 1.57 Comm | 0.11238 | 0.11238 | 0.11238 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17052 | 0.17052 | 0.17052 | 0.0 | 0.42 Other | | 0.05371 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8703 ave 8703 max 8703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793496 ave 793496 max 793496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793496 Ave neighs/atom = 396.748 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.459727125756, Press = 1.23805360732765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -1854.6312 -1854.6312 -1925.8838 -1925.8838 275.75499 275.75499 90096.264 90096.264 47.74505 47.74505 41000 -1852.7751 -1852.7751 -1922.9372 -1922.9372 271.53482 271.53482 90466.463 90466.463 -122.18939 -122.18939 Loop time of 40.6009 on 1 procs for 1000 steps with 2000 atoms Performance: 2.128 ns/day, 11.278 hours/ns, 24.630 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.714 | 39.714 | 39.714 | 0.0 | 97.82 Neigh | 0.60205 | 0.60205 | 0.60205 | 0.0 | 1.48 Comm | 0.072134 | 0.072134 | 0.072134 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19918 | 0.19918 | 0.19918 | 0.0 | 0.49 Other | | 0.01339 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8702 ave 8702 max 8702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791544 ave 791544 max 791544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791544 Ave neighs/atom = 395.772 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.495996049565, Press = 0.893640225707081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -1852.7751 -1852.7751 -1922.9372 -1922.9372 271.53482 271.53482 90466.463 90466.463 -122.18939 -122.18939 42000 -1855.4682 -1855.4682 -1926.5729 -1926.5729 275.18251 275.18251 90246.028 90246.028 -47.107995 -47.107995 Loop time of 40.8785 on 1 procs for 1000 steps with 2000 atoms Performance: 2.114 ns/day, 11.355 hours/ns, 24.463 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.068 | 40.068 | 40.068 | 0.0 | 98.02 Neigh | 0.52377 | 0.52377 | 0.52377 | 0.0 | 1.28 Comm | 0.11169 | 0.11169 | 0.11169 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14821 | 0.14821 | 0.14821 | 0.0 | 0.36 Other | | 0.02677 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8703 ave 8703 max 8703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791444 ave 791444 max 791444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791444 Ave neighs/atom = 395.722 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.414002387482, Press = 0.445754625559369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -1855.4682 -1855.4682 -1926.5729 -1926.5729 275.18251 275.18251 90246.028 90246.028 -47.107995 -47.107995 43000 -1852.9762 -1852.9762 -1925.3799 -1925.3799 280.20972 280.20972 90142.343 90142.343 34.235354 34.235354 Loop time of 40.8162 on 1 procs for 1000 steps with 2000 atoms Performance: 2.117 ns/day, 11.338 hours/ns, 24.500 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.942 | 39.942 | 39.942 | 0.0 | 97.86 Neigh | 0.62722 | 0.62722 | 0.62722 | 0.0 | 1.54 Comm | 0.12178 | 0.12178 | 0.12178 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11003 | 0.11003 | 0.11003 | 0.0 | 0.27 Other | | 0.01523 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8711 ave 8711 max 8711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791760 ave 791760 max 791760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791760 Ave neighs/atom = 395.88 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.405949705548, Press = 0.354570940824027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -1852.9762 -1852.9762 -1925.3799 -1925.3799 280.20972 280.20972 90142.343 90142.343 34.235354 34.235354 44000 -1856.6698 -1856.6698 -1926.3169 -1926.3169 269.54139 269.54139 90064.877 90064.877 46.829717 46.829717 Loop time of 40.7937 on 1 procs for 1000 steps with 2000 atoms Performance: 2.118 ns/day, 11.332 hours/ns, 24.514 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.987 | 39.987 | 39.987 | 0.0 | 98.02 Neigh | 0.51157 | 0.51157 | 0.51157 | 0.0 | 1.25 Comm | 0.11242 | 0.11242 | 0.11242 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14959 | 0.14959 | 0.14959 | 0.0 | 0.37 Other | | 0.03349 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8730 ave 8730 max 8730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792536 ave 792536 max 792536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792536 Ave neighs/atom = 396.268 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.43101087774, Press = 0.449575817729509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -1856.6698 -1856.6698 -1926.3169 -1926.3169 269.54139 269.54139 90064.877 90064.877 46.829717 46.829717 45000 -1853.0566 -1853.0566 -1922.7651 -1922.7651 269.77939 269.77939 90343.579 90343.579 -54.03912 -54.03912 Loop time of 40.8296 on 1 procs for 1000 steps with 2000 atoms Performance: 2.116 ns/day, 11.342 hours/ns, 24.492 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.012 | 40.012 | 40.012 | 0.0 | 98.00 Neigh | 0.54306 | 0.54306 | 0.54306 | 0.0 | 1.33 Comm | 0.091615 | 0.091615 | 0.091615 | 0.0 | 0.22 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12942 | 0.12942 | 0.12942 | 0.0 | 0.32 Other | | 0.05379 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8681 ave 8681 max 8681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788416 ave 788416 max 788416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788416 Ave neighs/atom = 394.208 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.449219808742, Press = 0.143457399595865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -1853.0566 -1853.0566 -1922.7651 -1922.7651 269.77939 269.77939 90343.579 90343.579 -54.03912 -54.03912 46000 -1854.5779 -1854.5779 -1925.4551 -1925.4551 274.30172 274.30172 90015.985 90015.985 104.15491 104.15491 Loop time of 40.8501 on 1 procs for 1000 steps with 2000 atoms Performance: 2.115 ns/day, 11.347 hours/ns, 24.480 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.894 | 39.894 | 39.894 | 0.0 | 97.66 Neigh | 0.52974 | 0.52974 | 0.52974 | 0.0 | 1.30 Comm | 0.092437 | 0.092437 | 0.092437 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2799 | 0.2799 | 0.2799 | 0.0 | 0.69 Other | | 0.05358 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8724 ave 8724 max 8724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792416 ave 792416 max 792416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792416 Ave neighs/atom = 396.208 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.442703065817, Press = 0.245190656361347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -1854.5779 -1854.5779 -1925.4551 -1925.4551 274.30172 274.30172 90015.985 90015.985 104.15491 104.15491 47000 -1858.3068 -1858.3068 -1927.5149 -1927.5149 267.84268 267.84268 89611.51 89611.51 272.7185 272.7185 Loop time of 39.7997 on 1 procs for 1000 steps with 2000 atoms Performance: 2.171 ns/day, 11.055 hours/ns, 25.126 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.939 | 38.939 | 38.939 | 0.0 | 97.84 Neigh | 0.61672 | 0.61672 | 0.61672 | 0.0 | 1.55 Comm | 0.051412 | 0.051412 | 0.051412 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17885 | 0.17885 | 0.17885 | 0.0 | 0.45 Other | | 0.01339 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 797558 ave 797558 max 797558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797558 Ave neighs/atom = 398.779 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.426030640647, Press = 0.342482430657869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -1858.3068 -1858.3068 -1927.5149 -1927.5149 267.84268 267.84268 89611.51 89611.51 272.7185 272.7185 48000 -1858.4318 -1858.4318 -1929.5284 -1929.5284 275.15115 275.15115 89712.846 89712.846 209.58786 209.58786 Loop time of 38.2038 on 1 procs for 1000 steps with 2000 atoms Performance: 2.262 ns/day, 10.612 hours/ns, 26.175 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.281 | 37.281 | 37.281 | 0.0 | 97.58 Neigh | 0.55811 | 0.55811 | 0.55811 | 0.0 | 1.46 Comm | 0.091917 | 0.091917 | 0.091917 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23955 | 0.23955 | 0.23955 | 0.0 | 0.63 Other | | 0.03357 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8725 ave 8725 max 8725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 797708 ave 797708 max 797708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797708 Ave neighs/atom = 398.854 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.39390793024, Press = 0.616685166178123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -1858.4318 -1858.4318 -1929.5284 -1929.5284 275.15115 275.15115 89712.846 89712.846 209.58786 209.58786 49000 -1856.1795 -1856.1795 -1925.001 -1925.001 266.34629 266.34629 90216.579 90216.579 -34.488607 -34.488607 Loop time of 39.5431 on 1 procs for 1000 steps with 2000 atoms Performance: 2.185 ns/day, 10.984 hours/ns, 25.289 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.638 | 38.638 | 38.638 | 0.0 | 97.71 Neigh | 0.5599 | 0.5599 | 0.5599 | 0.0 | 1.42 Comm | 0.16218 | 0.16218 | 0.16218 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16914 | 0.16914 | 0.16914 | 0.0 | 0.43 Other | | 0.01356 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8720 ave 8720 max 8720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791898 ave 791898 max 791898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791898 Ave neighs/atom = 395.949 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.411716576663, Press = 0.647023208901216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -1856.1795 -1856.1795 -1925.001 -1925.001 266.34629 266.34629 90216.579 90216.579 -34.488607 -34.488607 50000 -1854.7273 -1854.7273 -1926.5285 -1926.5285 277.87804 277.87804 90226.122 90226.122 -29.312317 -29.312317 Loop time of 38.0302 on 1 procs for 1000 steps with 2000 atoms Performance: 2.272 ns/day, 10.564 hours/ns, 26.295 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.182 | 37.182 | 37.182 | 0.0 | 97.77 Neigh | 0.53406 | 0.53406 | 0.53406 | 0.0 | 1.40 Comm | 0.071624 | 0.071624 | 0.071624 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2092 | 0.2092 | 0.2092 | 0.0 | 0.55 Other | | 0.03364 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8716 ave 8716 max 8716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791782 ave 791782 max 791782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791782 Ave neighs/atom = 395.891 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.402753152046, Press = 0.418677889832895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -1854.7273 -1854.7273 -1926.5285 -1926.5285 277.87804 277.87804 90226.122 90226.122 -29.312317 -29.312317 51000 -1853.9266 -1853.9266 -1926.1902 -1926.1902 279.66762 279.66762 90508.959 90508.959 -175.54999 -175.54999 Loop time of 39.1515 on 1 procs for 1000 steps with 2000 atoms Performance: 2.207 ns/day, 10.875 hours/ns, 25.542 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.322 | 38.322 | 38.322 | 0.0 | 97.88 Neigh | 0.49519 | 0.49519 | 0.49519 | 0.0 | 1.26 Comm | 0.11165 | 0.11165 | 0.11165 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20882 | 0.20882 | 0.20882 | 0.0 | 0.53 Other | | 0.01342 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8696 ave 8696 max 8696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791410 ave 791410 max 791410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791410 Ave neighs/atom = 395.705 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.38977876038, Press = 0.483454339666757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -1853.9266 -1853.9266 -1926.1902 -1926.1902 279.66762 279.66762 90508.959 90508.959 -175.54999 -175.54999 52000 -1856.1968 -1856.1968 -1927.6137 -1927.6137 276.39091 276.39091 90469.843 90469.843 -188.48738 -188.48738 Loop time of 38.5377 on 1 procs for 1000 steps with 2000 atoms Performance: 2.242 ns/day, 10.705 hours/ns, 25.949 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.645 | 37.645 | 37.645 | 0.0 | 97.68 Neigh | 0.5819 | 0.5819 | 0.5819 | 0.0 | 1.51 Comm | 0.11141 | 0.11141 | 0.11141 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18571 | 0.18571 | 0.18571 | 0.0 | 0.48 Other | | 0.01348 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8703 ave 8703 max 8703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788538 ave 788538 max 788538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788538 Ave neighs/atom = 394.269 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.383740320579, Press = 0.0902482696581112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -1856.1968 -1856.1968 -1927.6137 -1927.6137 276.39091 276.39091 90469.843 90469.843 -188.48738 -188.48738 53000 -1854.2528 -1854.2528 -1924.1637 -1924.1637 270.56245 270.56245 90223.397 90223.397 -15.932051 -15.932051 Loop time of 38.8188 on 1 procs for 1000 steps with 2000 atoms Performance: 2.226 ns/day, 10.783 hours/ns, 25.761 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.986 | 37.986 | 37.986 | 0.0 | 97.86 Neigh | 0.52237 | 0.52237 | 0.52237 | 0.0 | 1.35 Comm | 0.11191 | 0.11191 | 0.11191 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16459 | 0.16459 | 0.16459 | 0.0 | 0.42 Other | | 0.03347 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8711 ave 8711 max 8711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789322 ave 789322 max 789322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789322 Ave neighs/atom = 394.661 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.355829563598, Press = 0.121593806605603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -1854.2528 -1854.2528 -1924.1637 -1924.1637 270.56245 270.56245 90223.397 90223.397 -15.932051 -15.932051 54000 -1853.6586 -1853.6586 -1925.5236 -1925.5236 278.12502 278.12502 90055.035 90055.035 71.351176 71.351176 Loop time of 39.3927 on 1 procs for 1000 steps with 2000 atoms Performance: 2.193 ns/day, 10.942 hours/ns, 25.385 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.493 | 38.493 | 38.493 | 0.0 | 97.71 Neigh | 0.54587 | 0.54587 | 0.54587 | 0.0 | 1.39 Comm | 0.11155 | 0.11155 | 0.11155 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20928 | 0.20928 | 0.20928 | 0.0 | 0.53 Other | | 0.03341 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8715 ave 8715 max 8715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793200 ave 793200 max 793200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793200 Ave neighs/atom = 396.6 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.368076043809, Press = 0.267341463430273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -1853.6586 -1853.6586 -1925.5236 -1925.5236 278.12502 278.12502 90055.035 90055.035 71.351176 71.351176 55000 -1855.0587 -1855.0587 -1926.0304 -1926.0304 274.66789 274.66789 89919.824 89919.824 137.88788 137.88788 Loop time of 38.5839 on 1 procs for 1000 steps with 2000 atoms Performance: 2.239 ns/day, 10.718 hours/ns, 25.918 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.784 | 37.784 | 37.784 | 0.0 | 97.93 Neigh | 0.52438 | 0.52438 | 0.52438 | 0.0 | 1.36 Comm | 0.11201 | 0.11201 | 0.11201 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.39 Other | | 0.01358 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8708 ave 8708 max 8708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795544 ave 795544 max 795544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795544 Ave neighs/atom = 397.772 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.317786161179, Press = 0.465673283704697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -1855.0587 -1855.0587 -1926.0304 -1926.0304 274.66789 274.66789 89919.824 89919.824 137.88788 137.88788 56000 -1855.6181 -1855.6181 -1927.0665 -1927.0665 276.51296 276.51296 89978.966 89978.966 92.845439 92.845439 Loop time of 39.0029 on 1 procs for 1000 steps with 2000 atoms Performance: 2.215 ns/day, 10.834 hours/ns, 25.639 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.232 | 38.232 | 38.232 | 0.0 | 98.02 Neigh | 0.47656 | 0.47656 | 0.47656 | 0.0 | 1.22 Comm | 0.13155 | 0.13155 | 0.13155 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12928 | 0.12928 | 0.12928 | 0.0 | 0.33 Other | | 0.03359 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8724 ave 8724 max 8724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 794772 ave 794772 max 794772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794772 Ave neighs/atom = 397.386 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.329576208779, Press = 0.45172846322927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -1855.6181 -1855.6181 -1927.0665 -1927.0665 276.51296 276.51296 89978.966 89978.966 92.845439 92.845439 57000 -1852.3232 -1852.3232 -1923.7602 -1923.7602 276.46868 276.46868 90443.851 90443.851 -108.82768 -108.82768 Loop time of 40.0654 on 1 procs for 1000 steps with 2000 atoms Performance: 2.156 ns/day, 11.129 hours/ns, 24.959 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.139 | 39.139 | 39.139 | 0.0 | 97.69 Neigh | 0.61098 | 0.61098 | 0.61098 | 0.0 | 1.52 Comm | 0.091818 | 0.091818 | 0.091818 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19027 | 0.19027 | 0.19027 | 0.0 | 0.47 Other | | 0.03342 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8718 ave 8718 max 8718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789554 ave 789554 max 789554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789554 Ave neighs/atom = 394.777 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.356685573763, Press = 0.472490506469277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -1852.3232 -1852.3232 -1923.7602 -1923.7602 276.46868 276.46868 90443.851 90443.851 -108.82768 -108.82768 58000 -1856.1826 -1856.1826 -1926.375 -1926.375 271.65171 271.65171 90649.61 90649.61 -280.14089 -280.14089 Loop time of 39.4943 on 1 procs for 1000 steps with 2000 atoms Performance: 2.188 ns/day, 10.971 hours/ns, 25.320 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.557 | 38.557 | 38.557 | 0.0 | 97.63 Neigh | 0.49103 | 0.49103 | 0.49103 | 0.0 | 1.24 Comm | 0.15219 | 0.15219 | 0.15219 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28062 | 0.28062 | 0.28062 | 0.0 | 0.71 Other | | 0.01348 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8721 ave 8721 max 8721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788998 ave 788998 max 788998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788998 Ave neighs/atom = 394.499 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.36054375826, Press = 0.339259723479522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -1856.1826 -1856.1826 -1926.375 -1926.375 271.65171 271.65171 90649.61 90649.61 -280.14089 -280.14089 59000 -1851.7534 -1851.7534 -1923.2663 -1923.2663 276.76232 276.76232 90811.703 90811.703 -302.08506 -302.08506 Loop time of 37.3965 on 1 procs for 1000 steps with 2000 atoms Performance: 2.310 ns/day, 10.388 hours/ns, 26.740 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.602 | 36.602 | 36.602 | 0.0 | 97.88 Neigh | 0.51888 | 0.51888 | 0.51888 | 0.0 | 1.39 Comm | 0.072692 | 0.072692 | 0.072692 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16925 | 0.16925 | 0.16925 | 0.0 | 0.45 Other | | 0.03363 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8717 ave 8717 max 8717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785140 ave 785140 max 785140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785140 Ave neighs/atom = 392.57 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.364874489332, Press = 0.131586213477712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -1851.7534 -1851.7534 -1923.2663 -1923.2663 276.76232 276.76232 90811.703 90811.703 -302.08506 -302.08506 60000 -1856.2715 -1856.2715 -1927.1888 -1927.1888 274.4573 274.4573 90125.492 90125.492 3.6668421 3.6668421 Loop time of 39.4182 on 1 procs for 1000 steps with 2000 atoms Performance: 2.192 ns/day, 10.950 hours/ns, 25.369 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.532 | 38.532 | 38.532 | 0.0 | 97.75 Neigh | 0.55969 | 0.55969 | 0.55969 | 0.0 | 1.42 Comm | 0.1327 | 0.1327 | 0.1327 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17978 | 0.17978 | 0.17978 | 0.0 | 0.46 Other | | 0.01359 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8692 ave 8692 max 8692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790520 ave 790520 max 790520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790520 Ave neighs/atom = 395.26 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 90179.4210602006 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0