# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.16519995033741*${_u_distance} variable latticeconst_converted equal 3.16519995033741*1 lattice bcc ${latticeconst_converted} lattice bcc 3.16519995033741 Lattice spacing in x,y,z = 3.1652 3.1652 3.1652 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.652 31.652 31.652) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000298023 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style hybrid/overlay eam/alloy eam/fs pair_coeff * * eam/alloy ./SM_699257350704_000-files/b'FeCrW_d.eam.alloy' W pair_coeff * * eam/fs ./SM_699257350704_000-files/b'FeCrW_s.eam.fs' W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31710.5263471754 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5263471754/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5263471754/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5263471754/(1*1*${_u_distance}) variable V0_metal equal 31710.5263471754/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31710.5263471754*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31710.5263471754 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17713.922 -17713.922 -17800.005 -17800.005 333.15 333.15 31710.526 31710.526 2899.6049 2899.6049 1000 -17623.511 -17623.511 -17713.786 -17713.786 349.37289 349.37289 31782.046 31782.046 848.4031 848.4031 Loop time of 12.9035 on 1 procs for 1000 steps with 2000 atoms Performance: 6.696 ns/day, 3.584 hours/ns, 77.498 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.725 | 12.725 | 12.725 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024348 | 0.024348 | 0.024348 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14286 | 0.14286 | 0.14286 | 0.0 | 1.11 Other | | 0.01096 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17623.511 -17623.511 -17713.786 -17713.786 349.37289 349.37289 31782.046 31782.046 848.4031 848.4031 2000 -17625.304 -17625.304 -17709.097 -17709.097 324.28864 324.28864 31814.774 31814.774 -2058.082 -2058.082 Loop time of 13.3009 on 1 procs for 1000 steps with 2000 atoms Performance: 6.496 ns/day, 3.695 hours/ns, 75.183 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.101 | 13.101 | 13.101 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024632 | 0.024632 | 0.024632 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1641 | 0.1641 | 0.1641 | 0.0 | 1.23 Other | | 0.01122 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111990 ave 111990 max 111990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111990 Ave neighs/atom = 55.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17625.304 -17625.304 -17709.097 -17709.097 324.28864 324.28864 31814.774 31814.774 -2058.082 -2058.082 3000 -17626.198 -17626.198 -17712.07 -17712.07 332.33499 332.33499 31796.316 31796.316 -1327.1292 -1327.1292 Loop time of 13.169 on 1 procs for 1000 steps with 2000 atoms Performance: 6.561 ns/day, 3.658 hours/ns, 75.936 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.98 | 12.98 | 12.98 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024395 | 0.024395 | 0.024395 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15306 | 0.15306 | 0.15306 | 0.0 | 1.16 Other | | 0.0111 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111981 ave 111981 max 111981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111981 Ave neighs/atom = 55.9905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17626.198 -17626.198 -17712.07 -17712.07 332.33499 332.33499 31796.316 31796.316 -1327.1292 -1327.1292 4000 -17625.411 -17625.411 -17709.587 -17709.587 325.77131 325.77131 31815.291 31815.291 -1966.7827 -1966.7827 Loop time of 13.178 on 1 procs for 1000 steps with 2000 atoms Performance: 6.556 ns/day, 3.661 hours/ns, 75.884 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.899 | 12.899 | 12.899 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084554 | 0.084554 | 0.084554 | 0.0 | 0.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18355 | 0.18355 | 0.18355 | 0.0 | 1.39 Other | | 0.01122 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111987 ave 111987 max 111987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111987 Ave neighs/atom = 55.9935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17625.411 -17625.411 -17709.587 -17709.587 325.77131 325.77131 31815.291 31815.291 -1966.7827 -1966.7827 5000 -17625.308 -17625.308 -17712.233 -17712.233 336.40813 336.40813 31798.805 31798.805 -968.49923 -968.49923 Loop time of 13.115 on 1 procs for 1000 steps with 2000 atoms Performance: 6.588 ns/day, 3.643 hours/ns, 76.249 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.913 | 12.913 | 12.913 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085722 | 0.085722 | 0.085722 | 0.0 | 0.65 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10522 | 0.10522 | 0.10522 | 0.0 | 0.80 Other | | 0.01115 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111979 ave 111979 max 111979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111979 Ave neighs/atom = 55.9895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.263933655351, Press = -19.2188774997469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17625.308 -17625.308 -17712.233 -17712.233 336.40813 336.40813 31798.805 31798.805 -968.49923 -968.49923 6000 -17625.23 -17625.23 -17710.913 -17710.913 331.60331 331.60331 31779.024 31779.024 890.34939 890.34939 Loop time of 13.0509 on 1 procs for 1000 steps with 2000 atoms Performance: 6.620 ns/day, 3.625 hours/ns, 76.623 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.828 | 12.828 | 12.828 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024379 | 0.024379 | 0.024379 | 0.0 | 0.19 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.18667 | 0.18667 | 0.18667 | 0.0 | 1.43 Other | | 0.01135 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111988 ave 111988 max 111988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111988 Ave neighs/atom = 55.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.228835707092, Press = 61.1512476034967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17625.23 -17625.23 -17710.913 -17710.913 331.60331 331.60331 31779.024 31779.024 890.34939 890.34939 7000 -17624.729 -17624.729 -17711.182 -17711.182 334.58283 334.58283 31794.226 31794.226 -779.31991 -779.31991 Loop time of 13.3554 on 1 procs for 1000 steps with 2000 atoms Performance: 6.469 ns/day, 3.710 hours/ns, 74.876 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.108 | 13.108 | 13.108 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024948 | 0.024948 | 0.024948 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21101 | 0.21101 | 0.21101 | 0.0 | 1.58 Other | | 0.01135 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111990 ave 111990 max 111990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111990 Ave neighs/atom = 55.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.511421120051, Press = 31.4011713855653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17624.729 -17624.729 -17711.182 -17711.182 334.58283 334.58283 31794.226 31794.226 -779.31991 -779.31991 8000 -17625.204 -17625.204 -17710.377 -17710.377 329.62636 329.62636 31778.245 31778.245 797.78032 797.78032 Loop time of 13.2555 on 1 procs for 1000 steps with 2000 atoms Performance: 6.518 ns/day, 3.682 hours/ns, 75.440 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.072 | 13.072 | 13.072 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024626 | 0.024626 | 0.024626 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14797 | 0.14797 | 0.14797 | 0.0 | 1.12 Other | | 0.01134 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111982 ave 111982 max 111982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111982 Ave neighs/atom = 55.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.654131753891, Press = 13.5610795195156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17625.204 -17625.204 -17710.377 -17710.377 329.62636 329.62636 31778.245 31778.245 797.78032 797.78032 9000 -17628.293 -17628.293 -17711.752 -17711.752 322.9929 322.9929 31761.836 31761.836 2498.2416 2498.2416 Loop time of 13.1943 on 1 procs for 1000 steps with 2000 atoms Performance: 6.548 ns/day, 3.665 hours/ns, 75.790 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.991 | 12.991 | 12.991 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044502 | 0.044502 | 0.044502 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14762 | 0.14762 | 0.14762 | 0.0 | 1.12 Other | | 0.01117 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111984 ave 111984 max 111984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111984 Ave neighs/atom = 55.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.729517246584, Press = 21.5265420928723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17628.293 -17628.293 -17711.752 -17711.752 322.9929 322.9929 31761.836 31761.836 2498.2416 2498.2416 10000 -17624.468 -17624.468 -17710.41 -17710.41 332.60337 332.60337 31757.286 31757.286 2967.0989 2967.0989 Loop time of 13.0553 on 1 procs for 1000 steps with 2000 atoms Performance: 6.618 ns/day, 3.626 hours/ns, 76.597 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.853 | 12.853 | 12.853 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044395 | 0.044395 | 0.044395 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14633 | 0.14633 | 0.14633 | 0.0 | 1.12 Other | | 0.01105 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111983 ave 111983 max 111983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111983 Ave neighs/atom = 55.9915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.611855563037, Press = 16.3223732102548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17624.468 -17624.468 -17710.41 -17710.41 332.60337 332.60337 31757.286 31757.286 2967.0989 2967.0989 11000 -17623.989 -17623.989 -17708.813 -17708.813 328.27834 328.27834 31801.192 31801.192 -842.60494 -842.60494 Loop time of 13.2318 on 1 procs for 1000 steps with 2000 atoms Performance: 6.530 ns/day, 3.675 hours/ns, 75.576 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.909 | 12.909 | 12.909 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064573 | 0.064573 | 0.064573 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18725 | 0.18725 | 0.18725 | 0.0 | 1.42 Other | | 0.0712 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111979 ave 111979 max 111979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111979 Ave neighs/atom = 55.9895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.305687856365, Press = 5.29316671008141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17623.989 -17623.989 -17708.813 -17708.813 328.27834 328.27834 31801.192 31801.192 -842.60494 -842.60494 12000 -17623.868 -17623.868 -17710.845 -17710.845 336.61089 336.61089 31781.34 31781.34 507.45496 507.45496 Loop time of 13.229 on 1 procs for 1000 steps with 2000 atoms Performance: 6.531 ns/day, 3.675 hours/ns, 75.592 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.915 | 12.915 | 12.915 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074616 | 0.074616 | 0.074616 | 0.0 | 0.56 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.20775 | 0.20775 | 0.20775 | 0.0 | 1.57 Other | | 0.03115 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111985 ave 111985 max 111985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111985 Ave neighs/atom = 55.9925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.618596164487, Press = 0.657906332129946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17623.868 -17623.868 -17710.845 -17710.845 336.61089 336.61089 31781.34 31781.34 507.45496 507.45496 13000 -17629.181 -17629.181 -17713.444 -17713.444 326.10415 326.10415 31794.763 31794.763 -823.97283 -823.97283 Loop time of 13.2121 on 1 procs for 1000 steps with 2000 atoms Performance: 6.539 ns/day, 3.670 hours/ns, 75.688 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.99 | 12.99 | 12.99 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044248 | 0.044248 | 0.044248 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14659 | 0.14659 | 0.14659 | 0.0 | 1.11 Other | | 0.03106 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111985 ave 111985 max 111985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111985 Ave neighs/atom = 55.9925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.478656852512, Press = 8.43792204785062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17629.181 -17629.181 -17713.444 -17713.444 326.10415 326.10415 31794.763 31794.763 -823.97283 -823.97283 14000 -17623.01 -17623.01 -17709.718 -17709.718 335.56649 335.56649 31766.422 31766.422 2177.1286 2177.1286 Loop time of 13.1253 on 1 procs for 1000 steps with 2000 atoms Performance: 6.583 ns/day, 3.646 hours/ns, 76.188 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.733 | 12.733 | 12.733 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094371 | 0.094371 | 0.094371 | 0.0 | 0.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26694 | 0.26694 | 0.26694 | 0.0 | 2.03 Other | | 0.03118 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111983 ave 111983 max 111983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111983 Ave neighs/atom = 55.9915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.38776302394, Press = 11.9605609412699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17623.01 -17623.01 -17709.718 -17709.718 335.56649 335.56649 31766.422 31766.422 2177.1286 2177.1286 15000 -17625.448 -17625.448 -17712.452 -17712.452 336.7164 336.7164 31760.524 31760.524 2620.864 2620.864 Loop time of 13.211 on 1 procs for 1000 steps with 2000 atoms Performance: 6.540 ns/day, 3.670 hours/ns, 75.695 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.928 | 12.928 | 12.928 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044557 | 0.044557 | 0.044557 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22727 | 0.22727 | 0.22727 | 0.0 | 1.72 Other | | 0.01121 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111986 ave 111986 max 111986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111986 Ave neighs/atom = 55.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.578099914001, Press = 9.86797923340042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17625.448 -17625.448 -17712.452 -17712.452 336.7164 336.7164 31760.524 31760.524 2620.864 2620.864 16000 -17625.625 -17625.625 -17713.739 -17713.739 341.00755 341.00755 31778.106 31778.106 605.23228 605.23228 Loop time of 13.2991 on 1 procs for 1000 steps with 2000 atoms Performance: 6.497 ns/day, 3.694 hours/ns, 75.193 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.095 | 13.095 | 13.095 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024705 | 0.024705 | 0.024705 | 0.0 | 0.19 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.14804 | 0.14804 | 0.14804 | 0.0 | 1.11 Other | | 0.0313 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.563547957146, Press = 1.40819489088726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17625.625 -17625.625 -17713.739 -17713.739 341.00755 341.00755 31778.106 31778.106 605.23228 605.23228 17000 -17626.336 -17626.336 -17711.41 -17711.41 329.24523 329.24523 31773.074 31773.074 748.50219 748.50219 Loop time of 13.2418 on 1 procs for 1000 steps with 2000 atoms Performance: 6.525 ns/day, 3.678 hours/ns, 75.518 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.02 | 13.02 | 13.02 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024363 | 0.024363 | 0.024363 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18674 | 0.18674 | 0.18674 | 0.0 | 1.41 Other | | 0.01116 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111987 ave 111987 max 111987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111987 Ave neighs/atom = 55.9935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.579690878043, Press = 2.00406681999602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17626.336 -17626.336 -17711.41 -17711.41 329.24523 329.24523 31773.074 31773.074 748.50219 748.50219 18000 -17624.688 -17624.688 -17710.006 -17710.006 330.18707 330.18707 31786.548 31786.548 305.68843 305.68843 Loop time of 13.1567 on 1 procs for 1000 steps with 2000 atoms Performance: 6.567 ns/day, 3.655 hours/ns, 76.007 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.854 | 12.854 | 12.854 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0647 | 0.0647 | 0.0647 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18719 | 0.18719 | 0.18719 | 0.0 | 1.42 Other | | 0.05131 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111988 ave 111988 max 111988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111988 Ave neighs/atom = 55.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.481424606853, Press = 6.47289629483199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17624.688 -17624.688 -17710.006 -17710.006 330.18707 330.18707 31786.548 31786.548 305.68843 305.68843 19000 -17630.708 -17630.708 -17713.935 -17713.935 322.09468 322.09468 31756.904 31756.904 2621.5108 2621.5108 Loop time of 13.121 on 1 procs for 1000 steps with 2000 atoms Performance: 6.585 ns/day, 3.645 hours/ns, 76.214 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.898 | 12.898 | 12.898 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064569 | 0.064569 | 0.064569 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14719 | 0.14719 | 0.14719 | 0.0 | 1.12 Other | | 0.01119 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111984 ave 111984 max 111984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111984 Ave neighs/atom = 55.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.38162131978, Press = 3.63646663545785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17630.708 -17630.708 -17713.935 -17713.935 322.09468 322.09468 31756.904 31756.904 2621.5108 2621.5108 20000 -17625.031 -17625.031 -17711.481 -17711.481 334.57054 334.57054 31776.838 31776.838 1454.4246 1454.4246 Loop time of 13.0699 on 1 procs for 1000 steps with 2000 atoms Performance: 6.611 ns/day, 3.631 hours/ns, 76.512 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.828 | 12.828 | 12.828 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064307 | 0.064307 | 0.064307 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16675 | 0.16675 | 0.16675 | 0.0 | 1.28 Other | | 0.011 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111987 ave 111987 max 111987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111987 Ave neighs/atom = 55.9935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.275427465428, Press = 5.45979777395591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17625.031 -17625.031 -17711.481 -17711.481 334.57054 334.57054 31776.838 31776.838 1454.4246 1454.4246 21000 -17627.692 -17627.692 -17712.708 -17712.708 329.0214 329.0214 31803.796 31803.796 -2070.2346 -2070.2346 Loop time of 13.2081 on 1 procs for 1000 steps with 2000 atoms Performance: 6.541 ns/day, 3.669 hours/ns, 75.711 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.945 | 12.945 | 12.945 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044465 | 0.044465 | 0.044465 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18732 | 0.18732 | 0.18732 | 0.0 | 1.42 Other | | 0.03122 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111986 ave 111986 max 111986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111986 Ave neighs/atom = 55.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.248242046944, Press = 6.65237417576814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17627.692 -17627.692 -17712.708 -17712.708 329.0214 329.0214 31803.796 31803.796 -2070.2346 -2070.2346 22000 -17626.35 -17626.35 -17712.047 -17712.047 331.65854 331.65854 31809.546 31809.546 -1927.1027 -1927.1027 Loop time of 13.1569 on 1 procs for 1000 steps with 2000 atoms Performance: 6.567 ns/day, 3.655 hours/ns, 76.006 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.924 | 12.924 | 12.924 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024612 | 0.024612 | 0.024612 | 0.0 | 0.19 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.19668 | 0.19668 | 0.19668 | 0.0 | 1.49 Other | | 0.01118 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111985 ave 111985 max 111985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111985 Ave neighs/atom = 55.9925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.158639601951, Press = 6.01389774838886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17626.35 -17626.35 -17712.047 -17712.047 331.65854 331.65854 31809.546 31809.546 -1927.1027 -1927.1027 23000 -17623.729 -17623.729 -17711.257 -17711.257 338.74317 338.74317 31796.339 31796.339 -326.7224 -326.7224 Loop time of 13.1409 on 1 procs for 1000 steps with 2000 atoms Performance: 6.575 ns/day, 3.650 hours/ns, 76.098 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.919 | 12.919 | 12.919 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084345 | 0.084345 | 0.084345 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12637 | 0.12637 | 0.12637 | 0.0 | 0.96 Other | | 0.01115 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.192451988163, Press = 2.69085600640355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17623.729 -17623.729 -17711.257 -17711.257 338.74317 338.74317 31796.339 31796.339 -326.7224 -326.7224 24000 -17622.268 -17622.268 -17710.359 -17710.359 340.92256 340.92256 31781.622 31781.622 593.14312 593.14312 Loop time of 13.044 on 1 procs for 1000 steps with 2000 atoms Performance: 6.624 ns/day, 3.623 hours/ns, 76.663 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.803 | 12.803 | 12.803 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044242 | 0.044242 | 0.044242 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18564 | 0.18564 | 0.18564 | 0.0 | 1.42 Other | | 0.0111 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111985 ave 111985 max 111985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111985 Ave neighs/atom = 55.9925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.18921287187, Press = 1.88646474637983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17622.268 -17622.268 -17710.359 -17710.359 340.92256 340.92256 31781.622 31781.622 593.14312 593.14312 25000 -17626.634 -17626.634 -17712.787 -17712.787 333.4226 333.4226 31778.398 31778.398 623.43571 623.43571 Loop time of 13.3174 on 1 procs for 1000 steps with 2000 atoms Performance: 6.488 ns/day, 3.699 hours/ns, 75.090 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.056 | 13.056 | 13.056 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064497 | 0.064497 | 0.064497 | 0.0 | 0.48 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16604 | 0.16604 | 0.16604 | 0.0 | 1.25 Other | | 0.03106 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111986 ave 111986 max 111986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111986 Ave neighs/atom = 55.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.30609532283, Press = 0.252739828423913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17626.634 -17626.634 -17712.787 -17712.787 333.4226 333.4226 31778.398 31778.398 623.43571 623.43571 26000 -17624.11 -17624.11 -17710.519 -17710.519 334.40889 334.40889 31766.787 31766.787 2138.479 2138.479 Loop time of 13.2386 on 1 procs for 1000 steps with 2000 atoms Performance: 6.526 ns/day, 3.677 hours/ns, 75.537 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.016 | 13.016 | 13.016 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024471 | 0.024471 | 0.024471 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18701 | 0.18701 | 0.18701 | 0.0 | 1.41 Other | | 0.01114 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111978 ave 111978 max 111978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111978 Ave neighs/atom = 55.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.374729351115, Press = 2.60758817658222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17624.11 -17624.11 -17710.519 -17710.519 334.40889 334.40889 31766.787 31766.787 2138.479 2138.479 27000 -17621.555 -17621.555 -17709.881 -17709.881 341.82845 341.82845 31704.086 31704.086 8452.4165 8452.4165 Loop time of 12.2255 on 1 procs for 1000 steps with 2000 atoms Performance: 7.067 ns/day, 3.396 hours/ns, 81.796 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.992 | 11.992 | 11.992 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04444 | 0.04444 | 0.04444 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17758 | 0.17758 | 0.17758 | 0.0 | 1.45 Other | | 0.01115 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111990 ave 111990 max 111990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111990 Ave neighs/atom = 55.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.571391250274, Press = 2.17057134141602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17621.555 -17621.555 -17709.881 -17709.881 341.82845 341.82845 31704.086 31704.086 8452.4165 8452.4165 28000 -17625.357 -17625.357 -17710.763 -17710.763 330.5306 330.5306 31794.553 31794.553 -815.88704 -815.88704 Loop time of 12.3451 on 1 procs for 1000 steps with 2000 atoms Performance: 6.999 ns/day, 3.429 hours/ns, 81.004 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.103 | 12.103 | 12.103 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024117 | 0.024117 | 0.024117 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20675 | 0.20675 | 0.20675 | 0.0 | 1.67 Other | | 0.01096 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111988 ave 111988 max 111988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111988 Ave neighs/atom = 55.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.592774508097, Press = 0.0850973956276531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17625.357 -17625.357 -17710.763 -17710.763 330.5306 330.5306 31794.553 31794.553 -815.88704 -815.88704 29000 -17625.578 -17625.578 -17711.117 -17711.117 331.04401 331.04401 31782.325 31782.325 612.40593 612.40593 Loop time of 11.8976 on 1 procs for 1000 steps with 2000 atoms Performance: 7.262 ns/day, 3.305 hours/ns, 84.051 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.675 | 11.675 | 11.675 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044285 | 0.044285 | 0.044285 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16759 | 0.16759 | 0.16759 | 0.0 | 1.41 Other | | 0.01092 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111985 ave 111985 max 111985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111985 Ave neighs/atom = 55.9925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.62922964999, Press = 0.853630589014192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17625.578 -17625.578 -17711.117 -17711.117 331.04401 331.04401 31782.325 31782.325 612.40593 612.40593 30000 -17622.015 -17622.015 -17708.522 -17708.522 334.79091 334.79091 31748.374 31748.374 3970.0375 3970.0375 Loop time of 12.0429 on 1 procs for 1000 steps with 2000 atoms Performance: 7.174 ns/day, 3.345 hours/ns, 83.036 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.8 | 11.8 | 11.8 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084521 | 0.084521 | 0.084521 | 0.0 | 0.70 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12759 | 0.12759 | 0.12759 | 0.0 | 1.06 Other | | 0.03111 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111982 ave 111982 max 111982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111982 Ave neighs/atom = 55.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.668146418185, Press = 5.61760617407077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17622.015 -17622.015 -17708.522 -17708.522 334.79091 334.79091 31748.374 31748.374 3970.0375 3970.0375 31000 -17626.375 -17626.375 -17712.729 -17712.729 334.19681 334.19681 31787.185 31787.185 -191.86571 -191.86571 Loop time of 12.136 on 1 procs for 1000 steps with 2000 atoms Performance: 7.119 ns/day, 3.371 hours/ns, 82.399 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.935 | 11.935 | 11.935 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044049 | 0.044049 | 0.044049 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14553 | 0.14553 | 0.14553 | 0.0 | 1.20 Other | | 0.01105 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.690675165438, Press = 2.15694277705081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17626.375 -17626.375 -17712.729 -17712.729 334.19681 334.19681 31787.185 31787.185 -191.86571 -191.86571 32000 -17627.139 -17627.139 -17711.524 -17711.524 326.57921 326.57921 31759.183 31759.183 2275.0482 2275.0482 Loop time of 9.47397 on 1 procs for 1000 steps with 2000 atoms Performance: 9.120 ns/day, 2.632 hours/ns, 105.552 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3122 | 9.3122 | 9.3122 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04385 | 0.04385 | 0.04385 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10691 | 0.10691 | 0.10691 | 0.0 | 1.13 Other | | 0.01097 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111988 ave 111988 max 111988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111988 Ave neighs/atom = 55.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.633899561205, Press = 0.491119697309846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17627.139 -17627.139 -17711.524 -17711.524 326.57921 326.57921 31759.183 31759.183 2275.0482 2275.0482 33000 -17626.083 -17626.083 -17713.121 -17713.121 336.84606 336.84606 31786.207 31786.207 -143.00158 -143.00158 Loop time of 11.553 on 1 procs for 1000 steps with 2000 atoms Performance: 7.479 ns/day, 3.209 hours/ns, 86.557 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.39 | 11.39 | 11.39 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024283 | 0.024283 | 0.024283 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12796 | 0.12796 | 0.12796 | 0.0 | 1.11 Other | | 0.01119 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111988 ave 111988 max 111988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111988 Ave neighs/atom = 55.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.710706978918, Press = 1.27596547049463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17626.083 -17626.083 -17713.121 -17713.121 336.84606 336.84606 31786.207 31786.207 -143.00158 -143.00158 34000 -17623.356 -17623.356 -17710.438 -17710.438 337.0163 337.0163 31799.801 31799.801 -1197.1616 -1197.1616 Loop time of 10.5758 on 1 procs for 1000 steps with 2000 atoms Performance: 8.170 ns/day, 2.938 hours/ns, 94.556 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.352 | 10.352 | 10.352 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084483 | 0.084483 | 0.084483 | 0.0 | 0.80 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10826 | 0.10826 | 0.10826 | 0.0 | 1.02 Other | | 0.03112 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111979 ave 111979 max 111979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111979 Ave neighs/atom = 55.9895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.7919122767, Press = 4.01955500326493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17623.356 -17623.356 -17710.438 -17710.438 337.0163 337.0163 31799.801 31799.801 -1197.1616 -1197.1616 35000 -17629.856 -17629.856 -17715.669 -17715.669 332.10621 332.10621 31773.304 31773.304 656.16439 656.16439 Loop time of 10.2139 on 1 procs for 1000 steps with 2000 atoms Performance: 8.459 ns/day, 2.837 hours/ns, 97.906 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9508 | 9.9508 | 9.9508 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06414 | 0.06414 | 0.06414 | 0.0 | 0.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18776 | 0.18776 | 0.18776 | 0.0 | 1.84 Other | | 0.01113 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111980 ave 111980 max 111980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111980 Ave neighs/atom = 55.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.741613510574, Press = 2.58533597559233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17629.856 -17629.856 -17715.669 -17715.669 332.10621 332.10621 31773.304 31773.304 656.16439 656.16439 36000 -17624.705 -17624.705 -17713.72 -17713.72 344.49561 344.49561 31749.434 31749.434 3477.9561 3477.9561 Loop time of 11.6261 on 1 procs for 1000 steps with 2000 atoms Performance: 7.432 ns/day, 3.229 hours/ns, 86.013 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.384 | 11.384 | 11.384 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024101 | 0.024101 | 0.024101 | 0.0 | 0.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20736 | 0.20736 | 0.20736 | 0.0 | 1.78 Other | | 0.01107 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111990 ave 111990 max 111990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111990 Ave neighs/atom = 55.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.705527106226, Press = 3.70774272760465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17624.705 -17624.705 -17713.72 -17713.72 344.49561 344.49561 31749.434 31749.434 3477.9561 3477.9561 37000 -17626.244 -17626.244 -17710.02 -17710.02 324.22125 324.22125 31775.827 31775.827 1647.7052 1647.7052 Loop time of 11.4331 on 1 procs for 1000 steps with 2000 atoms Performance: 7.557 ns/day, 3.176 hours/ns, 87.465 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.191 | 11.191 | 11.191 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064329 | 0.064329 | 0.064329 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14689 | 0.14689 | 0.14689 | 0.0 | 1.28 Other | | 0.03112 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111988 ave 111988 max 111988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111988 Ave neighs/atom = 55.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.731864119198, Press = 1.85067440503632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17626.244 -17626.244 -17710.02 -17710.02 324.22125 324.22125 31775.827 31775.827 1647.7052 1647.7052 38000 -17620.972 -17620.972 -17710.16 -17710.16 345.16388 345.16388 31813.45 31813.45 -2076.3473 -2076.3473 Loop time of 11.5673 on 1 procs for 1000 steps with 2000 atoms Performance: 7.469 ns/day, 3.213 hours/ns, 86.450 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.344 | 11.344 | 11.344 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044258 | 0.044258 | 0.044258 | 0.0 | 0.38 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.16812 | 0.16812 | 0.16812 | 0.0 | 1.45 Other | | 0.01107 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111979 ave 111979 max 111979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111979 Ave neighs/atom = 55.9895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.779416140564, Press = 1.28621945582309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17620.972 -17620.972 -17710.16 -17710.16 345.16388 345.16388 31813.45 31813.45 -2076.3473 -2076.3473 39000 -17627.25 -17627.25 -17713.027 -17713.027 331.96305 331.96305 31777.409 31777.409 1212.4601 1212.4601 Loop time of 9.60088 on 1 procs for 1000 steps with 2000 atoms Performance: 8.999 ns/day, 2.667 hours/ns, 104.157 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3886 | 9.3886 | 9.3886 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023975 | 0.023975 | 0.023975 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16724 | 0.16724 | 0.16724 | 0.0 | 1.74 Other | | 0.02101 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111985 ave 111985 max 111985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111985 Ave neighs/atom = 55.9925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.854579980197, Press = 0.586328682762793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17627.25 -17627.25 -17713.027 -17713.027 331.96305 331.96305 31777.409 31777.409 1212.4601 1212.4601 40000 -17624.935 -17624.935 -17711.102 -17711.102 333.47324 333.47324 31763.195 31763.195 1952.6305 1952.6305 Loop time of 13.1319 on 1 procs for 1000 steps with 2000 atoms Performance: 6.579 ns/day, 3.648 hours/ns, 76.150 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.809 | 12.809 | 12.809 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084384 | 0.084384 | 0.084384 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22774 | 0.22774 | 0.22774 | 0.0 | 1.73 Other | | 0.01121 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.853187680614, Press = 0.536120003167176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17624.935 -17624.935 -17711.102 -17711.102 333.47324 333.47324 31763.195 31763.195 1952.6305 1952.6305 41000 -17627.977 -17627.977 -17713.958 -17713.958 332.75813 332.75813 31788.701 31788.701 88.235987 88.235987 Loop time of 11.0599 on 1 procs for 1000 steps with 2000 atoms Performance: 7.812 ns/day, 3.072 hours/ns, 90.417 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.818 | 10.818 | 10.818 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063942 | 0.063942 | 0.063942 | 0.0 | 0.58 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14687 | 0.14687 | 0.14687 | 0.0 | 1.33 Other | | 0.03101 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.768792057087, Press = 1.44556490669928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17627.977 -17627.977 -17713.958 -17713.958 332.75813 332.75813 31788.701 31788.701 88.235987 88.235987 42000 -17625.188 -17625.188 -17709.47 -17709.47 326.17795 326.17795 31803.555 31803.555 -1482.2123 -1482.2123 Loop time of 12.5854 on 1 procs for 1000 steps with 2000 atoms Performance: 6.865 ns/day, 3.496 hours/ns, 79.457 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.343 | 12.343 | 12.343 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084075 | 0.084075 | 0.084075 | 0.0 | 0.67 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.1473 | 0.1473 | 0.1473 | 0.0 | 1.17 Other | | 0.01101 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111983 ave 111983 max 111983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111983 Ave neighs/atom = 55.9915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.785396741077, Press = 0.924812357492347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17625.188 -17625.188 -17709.47 -17709.47 326.17795 326.17795 31803.555 31803.555 -1482.2123 -1482.2123 43000 -17624.759 -17624.759 -17709.082 -17709.082 326.33665 326.33665 31784.951 31784.951 275.0694 275.0694 Loop time of 11.3583 on 1 procs for 1000 steps with 2000 atoms Performance: 7.607 ns/day, 3.155 hours/ns, 88.041 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.176 | 11.176 | 11.176 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064255 | 0.064255 | 0.064255 | 0.0 | 0.57 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.10704 | 0.10704 | 0.10704 | 0.0 | 0.94 Other | | 0.0111 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111978 ave 111978 max 111978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111978 Ave neighs/atom = 55.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.7782533062, Press = 1.87184685498479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17624.759 -17624.759 -17709.082 -17709.082 326.33665 326.33665 31784.951 31784.951 275.0694 275.0694 44000 -17625.653 -17625.653 -17711.345 -17711.345 331.63814 331.63814 31791.419 31791.419 -762.07417 -762.07417 Loop time of 10.5036 on 1 procs for 1000 steps with 2000 atoms Performance: 8.226 ns/day, 2.918 hours/ns, 95.205 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.3 | 10.3 | 10.3 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042238 | 0.042238 | 0.042238 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14998 | 0.14998 | 0.14998 | 0.0 | 1.43 Other | | 0.01119 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.82422488617, Press = 2.98696151792703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17625.653 -17625.653 -17711.345 -17711.345 331.63814 331.63814 31791.419 31791.419 -762.07417 -762.07417 45000 -17620.312 -17620.312 -17708.671 -17708.671 341.95769 341.95769 31804.057 31804.057 -1213.7342 -1213.7342 Loop time of 10.7335 on 1 procs for 1000 steps with 2000 atoms Performance: 8.050 ns/day, 2.982 hours/ns, 93.166 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.531 | 10.531 | 10.531 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024005 | 0.024005 | 0.024005 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1671 | 0.1671 | 0.1671 | 0.0 | 1.56 Other | | 0.01114 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111985 ave 111985 max 111985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111985 Ave neighs/atom = 55.9925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.877278133829, Press = 1.4549802587157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17620.312 -17620.312 -17708.671 -17708.671 341.95769 341.95769 31804.057 31804.057 -1213.7342 -1213.7342 46000 -17626.862 -17626.862 -17712.256 -17712.256 330.487 330.487 31781.481 31781.481 740.64779 740.64779 Loop time of 13.0435 on 1 procs for 1000 steps with 2000 atoms Performance: 6.624 ns/day, 3.623 hours/ns, 76.667 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.832 | 12.832 | 12.832 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054003 | 0.054003 | 0.054003 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12666 | 0.12666 | 0.12666 | 0.0 | 0.97 Other | | 0.03101 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111984 ave 111984 max 111984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111984 Ave neighs/atom = 55.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.941431982066, Press = 1.6797267401224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17626.862 -17626.862 -17712.256 -17712.256 330.487 330.487 31781.481 31781.481 740.64779 740.64779 47000 -17622.435 -17622.435 -17711.306 -17711.306 343.94174 343.94174 31811.156 31811.156 -2184.0229 -2184.0229 Loop time of 13.7408 on 1 procs for 1000 steps with 2000 atoms Performance: 6.288 ns/day, 3.817 hours/ns, 72.776 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.418 | 13.418 | 13.418 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043989 | 0.043989 | 0.043989 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26797 | 0.26797 | 0.26797 | 0.0 | 1.95 Other | | 0.01097 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111988 ave 111988 max 111988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111988 Ave neighs/atom = 55.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.982461218863, Press = 0.779243061945709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17622.435 -17622.435 -17711.306 -17711.306 343.94174 343.94174 31811.156 31811.156 -2184.0229 -2184.0229 48000 -17626.896 -17626.896 -17712.028 -17712.028 329.4673 329.4673 31787.057 31787.057 121.17434 121.17434 Loop time of 14.5137 on 1 procs for 1000 steps with 2000 atoms Performance: 5.953 ns/day, 4.032 hours/ns, 68.900 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.251 | 14.251 | 14.251 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043994 | 0.043994 | 0.043994 | 0.0 | 0.30 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.208 | 0.208 | 0.208 | 0.0 | 1.43 Other | | 0.01111 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111984 ave 111984 max 111984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111984 Ave neighs/atom = 55.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.977556757049, Press = 1.49859039984313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17626.896 -17626.896 -17712.028 -17712.028 329.4673 329.4673 31787.057 31787.057 121.17434 121.17434 49000 -17625.66 -17625.66 -17712.884 -17712.884 337.56323 337.56323 31807.607 31807.607 -2062.613 -2062.613 Loop time of 14.1605 on 1 procs for 1000 steps with 2000 atoms Performance: 6.101 ns/day, 3.933 hours/ns, 70.619 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.946 | 13.946 | 13.946 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043871 | 0.043871 | 0.043871 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15914 | 0.15914 | 0.15914 | 0.0 | 1.12 Other | | 0.011 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111981 ave 111981 max 111981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111981 Ave neighs/atom = 55.9905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.92247508947, Press = 1.64597471811008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17625.66 -17625.66 -17712.884 -17712.884 337.56323 337.56323 31807.607 31807.607 -2062.613 -2062.613 50000 -17625.927 -17625.927 -17709.823 -17709.823 324.68668 324.68668 31763.769 31763.769 2901.4134 2901.4134 Loop time of 13.9486 on 1 procs for 1000 steps with 2000 atoms Performance: 6.194 ns/day, 3.875 hours/ns, 71.692 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.664 | 13.664 | 13.664 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044235 | 0.044235 | 0.044235 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22888 | 0.22888 | 0.22888 | 0.0 | 1.64 Other | | 0.01105 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111976 ave 111976 max 111976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111976 Ave neighs/atom = 55.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.982719400593, Press = 1.40625632812957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17625.927 -17625.927 -17709.823 -17709.823 324.68668 324.68668 31763.769 31763.769 2901.4134 2901.4134 51000 -17622.281 -17622.281 -17709.358 -17709.358 336.99576 336.99576 31805.732 31805.732 -2376.4968 -2376.4968 Loop time of 13.511 on 1 procs for 1000 steps with 2000 atoms Performance: 6.395 ns/day, 3.753 hours/ns, 74.014 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.258 | 13.258 | 13.258 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12381 | 0.12381 | 0.12381 | 0.0 | 0.92 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11794 | 0.11794 | 0.11794 | 0.0 | 0.87 Other | | 0.01094 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111984 ave 111984 max 111984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111984 Ave neighs/atom = 55.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 31787.5522788922 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0