# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.56700000166893*${_u_distance} variable latticeconst_converted equal 3.56700000166893*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56700000166893 Lattice spacing in x,y,z = 3.567 3.567 3.567 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.67 35.67 35.67) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000571966 secs variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_264944083668_000-files/b'library.meam' Si C ./SM_264944083668_000-files/b'SiC.meam' C Reading potential file ./SM_264944083668_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_264944083668_000-files/b'SiC.meam' with DATE: 2007-06-11 mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45384.6853267038 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6853267038/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6853267038/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6853267038/(1*1*${_u_distance}) variable V0_metal equal 45384.6853267038/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45384.6853267038*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45384.6853267038 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 39.34 | 39.34 | 39.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58656.897 -58656.897 -58960 -58960 293.15 293.15 45384.685 45384.685 7133.4426 7133.4426 1000 -58315.857 -58315.857 -58630.509 -58630.509 304.31986 304.31986 45765.957 45765.957 2020.064 2020.064 Loop time of 240.786 on 1 procs for 1000 steps with 8000 atoms Performance: 0.359 ns/day, 66.885 hours/ns, 4.153 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.54 | 239.54 | 239.54 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23167 | 0.23167 | 0.23167 | 0.0 | 0.10 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.90252 | 0.90252 | 0.90252 | 0.0 | 0.37 Other | | 0.116 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58315.857 -58315.857 -58630.509 -58630.509 304.31986 304.31986 45765.957 45765.957 2020.064 2020.064 2000 -58347.945 -58347.945 -58630.434 -58630.434 273.2126 273.2126 45772.058 45772.058 442.22188 442.22188 Loop time of 241.403 on 1 procs for 1000 steps with 8000 atoms Performance: 0.358 ns/day, 67.056 hours/ns, 4.142 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.24 | 240.24 | 240.24 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23038 | 0.23038 | 0.23038 | 0.0 | 0.10 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.834 | 0.834 | 0.834 | 0.0 | 0.35 Other | | 0.0961 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58347.945 -58347.945 -58630.434 -58630.434 273.2126 273.2126 45772.058 45772.058 442.22188 442.22188 3000 -58333.964 -58333.964 -58644.963 -58644.963 300.78638 300.78638 45785.509 45785.509 -1172.5307 -1172.5307 Loop time of 241.998 on 1 procs for 1000 steps with 8000 atoms Performance: 0.357 ns/day, 67.222 hours/ns, 4.132 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.66 | 240.66 | 240.66 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21129 | 0.21129 | 0.21129 | 0.0 | 0.09 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.99305 | 0.99305 | 0.99305 | 0.0 | 0.41 Other | | 0.1362 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631997 ave 631997 max 631997 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58333.964 -58333.964 -58644.963 -58644.963 300.78638 300.78638 45785.509 45785.509 -1172.5307 -1172.5307 4000 -58337.861 -58337.861 -58649.521 -58649.521 301.42614 301.42614 45782.039 45782.039 -1295.4578 -1295.4578 Loop time of 241.782 on 1 procs for 1000 steps with 8000 atoms Performance: 0.357 ns/day, 67.162 hours/ns, 4.136 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.4 | 240.4 | 240.4 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2109 | 0.2109 | 0.2109 | 0.0 | 0.09 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 1.0353 | 1.0353 | 1.0353 | 0.0 | 0.43 Other | | 0.1366 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58337.861 -58337.861 -58649.521 -58649.521 301.42614 301.42614 45782.039 45782.039 -1295.4578 -1295.4578 5000 -58341.689 -58341.689 -58645.454 -58645.454 293.78962 293.78962 45771.329 45771.329 -119.79071 -119.79071 Loop time of 241.741 on 1 procs for 1000 steps with 8000 atoms Performance: 0.357 ns/day, 67.150 hours/ns, 4.137 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.31 | 240.31 | 240.31 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21082 | 0.21082 | 0.21082 | 0.0 | 0.09 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 1.1255 | 1.1255 | 1.1255 | 0.0 | 0.47 Other | | 0.09608 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.078451765676, Press = 444.699023151725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58341.689 -58341.689 -58645.454 -58645.454 293.78962 293.78962 45771.329 45771.329 -119.79071 -119.79071 6000 -58332.569 -58332.569 -58633.967 -58633.967 291.50085 291.50085 45752.491 45752.491 2620.5171 2620.5171 Loop time of 234.899 on 1 procs for 1000 steps with 8000 atoms Performance: 0.368 ns/day, 65.250 hours/ns, 4.257 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.62 | 233.62 | 233.62 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29064 | 0.29064 | 0.29064 | 0.0 | 0.12 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.85234 | 0.85234 | 0.85234 | 0.0 | 0.36 Other | | 0.1365 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.79304550633, Press = 53.0215401249148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58332.569 -58332.569 -58633.967 -58633.967 291.50085 291.50085 45752.491 45752.491 2620.5171 2620.5171 7000 -58343.85 -58343.85 -58644.956 -58644.956 291.21856 291.21856 45724.434 45724.434 4287.5664 4287.5664 Loop time of 233.281 on 1 procs for 1000 steps with 8000 atoms Performance: 0.370 ns/day, 64.800 hours/ns, 4.287 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.18 | 232.18 | 232.18 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24014 | 0.24014 | 0.24014 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.78821 | 0.78821 | 0.78821 | 0.0 | 0.34 Other | | 0.07568 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.051874384347, Press = -6.80233145437893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58343.85 -58343.85 -58644.956 -58644.956 291.21856 291.21856 45724.434 45724.434 4287.5664 4287.5664 8000 -58333.74 -58333.74 -58637.751 -58637.751 294.02905 294.02905 45765.657 45765.657 1033.5441 1033.5441 Loop time of 237.429 on 1 procs for 1000 steps with 8000 atoms Performance: 0.364 ns/day, 65.953 hours/ns, 4.212 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.04 | 236.04 | 236.04 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21063 | 0.21063 | 0.21063 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 1.0828 | 1.0828 | 1.0828 | 0.0 | 0.46 Other | | 0.09626 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.12721233036, Press = -19.9498250444241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58333.74 -58333.74 -58637.751 -58637.751 294.02905 294.02905 45765.657 45765.657 1033.5441 1033.5441 9000 -58340.431 -58340.431 -58638.765 -58638.765 288.5376 288.5376 45783.564 45783.564 -854.89041 -854.89041 Loop time of 235.875 on 1 procs for 1000 steps with 8000 atoms Performance: 0.366 ns/day, 65.521 hours/ns, 4.240 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.45 | 234.45 | 234.45 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25014 | 0.25014 | 0.25014 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 1.1149 | 1.1149 | 1.1149 | 0.0 | 0.47 Other | | 0.05631 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.046733588759, Press = -5.40503479693582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58340.431 -58340.431 -58638.765 -58638.765 288.5376 288.5376 45783.564 45783.564 -854.89041 -854.89041 10000 -58339.955 -58339.955 -58642.192 -58642.192 292.31189 292.31189 45786.913 45786.913 -1344.852 -1344.852 Loop time of 233.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.369 ns/day, 64.983 hours/ns, 4.275 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.45 | 232.45 | 232.45 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30128 | 0.30128 | 0.30128 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.0359 | 1.0359 | 1.0359 | 0.0 | 0.44 Other | | 0.1566 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.153707080292, Press = 0.794127698302858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58339.955 -58339.955 -58642.192 -58642.192 292.31189 292.31189 45786.913 45786.913 -1344.852 -1344.852 11000 -58331.583 -58331.583 -58638.346 -58638.346 296.69044 296.69044 45785.525 45785.525 -754.03519 -754.03519 Loop time of 236.499 on 1 procs for 1000 steps with 8000 atoms Performance: 0.365 ns/day, 65.694 hours/ns, 4.228 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.38 | 235.38 | 235.38 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21061 | 0.21061 | 0.21061 | 0.0 | 0.09 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.81579 | 0.81579 | 0.81579 | 0.0 | 0.34 Other | | 0.09654 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.221232768778, Press = 4.87510233374659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58331.583 -58331.583 -58638.346 -58638.346 296.69044 296.69044 45785.525 45785.525 -754.03519 -754.03519 12000 -58339.432 -58339.432 -58641.725 -58641.725 292.36675 292.36675 45754.513 45754.513 1779.245 1779.245 Loop time of 217.508 on 1 procs for 1000 steps with 8000 atoms Performance: 0.397 ns/day, 60.419 hours/ns, 4.598 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.4 | 216.4 | 216.4 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14993 | 0.14993 | 0.14993 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.8452 | 0.8452 | 0.8452 | 0.0 | 0.39 Other | | 0.1162 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.361313437411, Press = 12.8397124047379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58339.432 -58339.432 -58641.725 -58641.725 292.36675 292.36675 45754.513 45754.513 1779.245 1779.245 13000 -58329.964 -58329.964 -58639.612 -58639.612 299.47924 299.47924 45735.623 45735.623 3979.91 3979.91 Loop time of 221.432 on 1 procs for 1000 steps with 8000 atoms Performance: 0.390 ns/day, 61.509 hours/ns, 4.516 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.18 | 220.18 | 220.18 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15172 | 0.15172 | 0.15172 | 0.0 | 0.07 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.98731 | 0.98731 | 0.98731 | 0.0 | 0.45 Other | | 0.1162 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.491172261092, Press = 2.8646134941498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58329.964 -58329.964 -58639.612 -58639.612 299.47924 299.47924 45735.623 45735.623 3979.91 3979.91 14000 -58335.113 -58335.113 -58636.683 -58636.683 291.66782 291.66782 45756.865 45756.865 2029.356 2029.356 Loop time of 216.786 on 1 procs for 1000 steps with 8000 atoms Performance: 0.399 ns/day, 60.218 hours/ns, 4.613 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.43 | 215.43 | 215.43 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29111 | 0.29111 | 0.29111 | 0.0 | 0.13 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.94432 | 0.94432 | 0.94432 | 0.0 | 0.44 Other | | 0.1165 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.480173297956, Press = -4.62463506178915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58335.113 -58335.113 -58636.683 -58636.683 291.66782 291.66782 45756.865 45756.865 2029.356 2029.356 15000 -58342.776 -58342.776 -58642.587 -58642.587 289.96644 289.96644 45774.635 45774.635 -321.84086 -321.84086 Loop time of 218.363 on 1 procs for 1000 steps with 8000 atoms Performance: 0.396 ns/day, 60.657 hours/ns, 4.580 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.15 | 217.15 | 217.15 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26075 | 0.26075 | 0.26075 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.80245 | 0.80245 | 0.80245 | 0.0 | 0.37 Other | | 0.1464 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.446809076144, Press = -5.79056215462414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58342.776 -58342.776 -58642.587 -58642.587 289.96644 289.96644 45774.635 45774.635 -321.84086 -321.84086 16000 -58336.237 -58336.237 -58643.714 -58643.714 297.38065 297.38065 45793.169 45793.169 -1971.8812 -1971.8812 Loop time of 219.063 on 1 procs for 1000 steps with 8000 atoms Performance: 0.394 ns/day, 60.851 hours/ns, 4.565 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.02 | 218.02 | 218.02 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26738 | 0.26738 | 0.26738 | 0.0 | 0.12 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.65058 | 0.65058 | 0.65058 | 0.0 | 0.30 Other | | 0.1261 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.304445525523, Press = -3.4341418602445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58336.237 -58336.237 -58643.714 -58643.714 297.38065 297.38065 45793.169 45793.169 -1971.8812 -1971.8812 17000 -58341.964 -58341.964 -58638.093 -58638.093 286.40482 286.40482 45804.591 45804.591 -2872.6254 -2872.6254 Loop time of 215.899 on 1 procs for 1000 steps with 8000 atoms Performance: 0.400 ns/day, 59.972 hours/ns, 4.632 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.88 | 214.88 | 214.88 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16904 | 0.16904 | 0.16904 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.77919 | 0.77919 | 0.77919 | 0.0 | 0.36 Other | | 0.07556 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.225423738366, Press = 0.802253077292019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58341.964 -58341.964 -58638.093 -58638.093 286.40482 286.40482 45804.591 45804.591 -2872.6254 -2872.6254 18000 -58335.063 -58335.063 -58640.169 -58640.169 295.08755 295.08755 45789.57 45789.57 -1371.3336 -1371.3336 Loop time of 218.259 on 1 procs for 1000 steps with 8000 atoms Performance: 0.396 ns/day, 60.627 hours/ns, 4.582 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.18 | 217.18 | 217.18 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10986 | 0.10986 | 0.10986 | 0.0 | 0.05 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.86468 | 0.86468 | 0.86468 | 0.0 | 0.40 Other | | 0.0998 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.221001670147, Press = 9.60446343180654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58335.063 -58335.063 -58640.169 -58640.169 295.08755 295.08755 45789.57 45789.57 -1371.3336 -1371.3336 19000 -58345.066 -58345.066 -58644.216 -58644.216 289.32631 289.32631 45748.598 45748.598 2073.7966 2073.7966 Loop time of 216.387 on 1 procs for 1000 steps with 8000 atoms Performance: 0.399 ns/day, 60.107 hours/ns, 4.621 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.25 | 215.25 | 215.25 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19841 | 0.19841 | 0.19841 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.8189 | 0.8189 | 0.8189 | 0.0 | 0.38 Other | | 0.1162 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.147413690397, Press = 3.52307433634517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58345.066 -58345.066 -58644.216 -58644.216 289.32631 289.32631 45748.598 45748.598 2073.7966 2073.7966 20000 -58332.81 -58332.81 -58639.462 -58639.462 296.58277 296.58277 45756.197 45756.197 2044.5222 2044.5222 Loop time of 215.776 on 1 procs for 1000 steps with 8000 atoms Performance: 0.400 ns/day, 59.938 hours/ns, 4.634 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.33 | 214.33 | 214.33 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25973 | 0.25973 | 0.25973 | 0.0 | 0.12 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 1.046 | 1.046 | 1.046 | 0.0 | 0.48 Other | | 0.1364 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.12556108557, Press = -0.417963578452767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58332.81 -58332.81 -58639.462 -58639.462 296.58277 296.58277 45756.197 45756.197 2044.5222 2044.5222 21000 -58335.466 -58335.466 -58638.775 -58638.775 293.3497 293.3497 45764.948 45764.948 1081.5351 1081.5351 Loop time of 217.878 on 1 procs for 1000 steps with 8000 atoms Performance: 0.397 ns/day, 60.522 hours/ns, 4.590 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.77 | 216.77 | 216.77 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23022 | 0.23022 | 0.23022 | 0.0 | 0.11 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.75987 | 0.75987 | 0.75987 | 0.0 | 0.35 Other | | 0.116 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.148534603843, Press = -2.27487592396673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58335.466 -58335.466 -58638.775 -58638.775 293.3497 293.3497 45764.948 45764.948 1081.5351 1081.5351 22000 -58338.967 -58338.967 -58639.871 -58639.871 291.02324 291.02324 45780.355 45780.355 -518.55309 -518.55309 Loop time of 212.222 on 1 procs for 1000 steps with 8000 atoms Performance: 0.407 ns/day, 58.951 hours/ns, 4.712 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.22 | 211.22 | 211.22 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14961 | 0.14961 | 0.14961 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.77709 | 0.77709 | 0.77709 | 0.0 | 0.37 Other | | 0.07619 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.134022002947, Press = -3.46726230438464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58338.967 -58338.967 -58639.871 -58639.871 291.02324 291.02324 45780.355 45780.355 -518.55309 -518.55309 23000 -58332.193 -58332.193 -58640.24 -58640.24 297.93114 297.93114 45828.399 45828.399 -5137.7772 -5137.7772 Loop time of 204.346 on 1 procs for 1000 steps with 8000 atoms Performance: 0.423 ns/day, 56.763 hours/ns, 4.894 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.11 | 203.11 | 203.11 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20942 | 0.20942 | 0.20942 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.90995 | 0.90995 | 0.90995 | 0.0 | 0.45 Other | | 0.1159 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.166069765066, Press = -2.76557502564405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58332.193 -58332.193 -58640.24 -58640.24 297.93114 297.93114 45828.399 45828.399 -5137.7772 -5137.7772 24000 -58338.193 -58338.193 -58642.021 -58642.021 293.85101 293.85101 45805.713 45805.713 -3176.9609 -3176.9609 Loop time of 201.607 on 1 procs for 1000 steps with 8000 atoms Performance: 0.429 ns/day, 56.002 hours/ns, 4.960 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.58 | 200.58 | 200.58 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10908 | 0.10908 | 0.10908 | 0.0 | 0.05 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.84049 | 0.84049 | 0.84049 | 0.0 | 0.42 Other | | 0.07541 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631996 ave 631996 max 631996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.192550377569, Press = 2.75792953595306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58338.193 -58338.193 -58642.021 -58642.021 293.85101 293.85101 45805.713 45805.713 -3176.9609 -3176.9609 25000 -58333.733 -58333.733 -58640.371 -58640.371 296.56967 296.56967 45775.36 45775.36 -2.9273285 -2.9273285 Loop time of 192.564 on 1 procs for 1000 steps with 8000 atoms Performance: 0.449 ns/day, 53.490 hours/ns, 5.193 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.48 | 191.48 | 191.48 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19987 | 0.19987 | 0.19987 | 0.0 | 0.10 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.85171 | 0.85171 | 0.85171 | 0.0 | 0.44 Other | | 0.03579 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.249719900656, Press = 3.05729935586645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58333.733 -58333.733 -58640.371 -58640.371 296.56967 296.56967 45775.36 45775.36 -2.9273285 -2.9273285 26000 -58335.158 -58335.158 -58641.232 -58641.232 296.02393 296.02393 45754.819 45754.819 1834.0431 1834.0431 Loop time of 184.332 on 1 procs for 1000 steps with 8000 atoms Performance: 0.469 ns/day, 51.203 hours/ns, 5.425 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.38 | 183.38 | 183.38 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18882 | 0.18882 | 0.18882 | 0.0 | 0.10 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.70768 | 0.70768 | 0.70768 | 0.0 | 0.38 Other | | 0.05558 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.215432213056, Press = 2.11521403329331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58335.158 -58335.158 -58641.232 -58641.232 296.02393 296.02393 45754.819 45754.819 1834.0431 1834.0431 27000 -58345.224 -58345.224 -58646.555 -58646.555 291.43681 291.43681 45745.473 45745.473 2177.8198 2177.8198 Loop time of 185.496 on 1 procs for 1000 steps with 8000 atoms Performance: 0.466 ns/day, 51.527 hours/ns, 5.391 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.57 | 184.57 | 184.57 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12842 | 0.12842 | 0.12842 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.69932 | 0.69932 | 0.69932 | 0.0 | 0.38 Other | | 0.09593 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.171920683716, Press = -0.240100443817518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58345.224 -58345.224 -58646.555 -58646.555 291.43681 291.43681 45745.473 45745.473 2177.8198 2177.8198 28000 -58336.735 -58336.735 -58643.056 -58643.056 296.26245 296.26245 45765.899 45765.899 645.16607 645.16607 Loop time of 176.728 on 1 procs for 1000 steps with 8000 atoms Performance: 0.489 ns/day, 49.091 hours/ns, 5.658 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.82 | 175.82 | 175.82 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15955 | 0.15955 | 0.15955 | 0.0 | 0.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.67374 | 0.67374 | 0.67374 | 0.0 | 0.38 Other | | 0.07583 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.119695316701, Press = -2.42551873034657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58336.735 -58336.735 -58643.056 -58643.056 296.26245 296.26245 45765.899 45765.899 645.16607 645.16607 29000 -58342.742 -58342.742 -58645.203 -58645.203 292.52975 292.52975 45814.308 45814.308 -4310.1251 -4310.1251 Loop time of 181.193 on 1 procs for 1000 steps with 8000 atoms Performance: 0.477 ns/day, 50.331 hours/ns, 5.519 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.33 | 180.33 | 180.33 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1316 | 0.1316 | 0.1316 | 0.0 | 0.07 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.62996 | 0.62996 | 0.62996 | 0.0 | 0.35 Other | | 0.09688 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.105596920884, Press = -4.89377081165353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58342.742 -58342.742 -58645.203 -58645.203 292.52975 292.52975 45814.308 45814.308 -4310.1251 -4310.1251 30000 -58338.155 -58338.155 -58644.816 -58644.816 296.59047 296.59047 45815.637 45815.637 -4246.876 -4246.876 Loop time of 210.321 on 1 procs for 1000 steps with 8000 atoms Performance: 0.411 ns/day, 58.423 hours/ns, 4.755 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.16 | 209.16 | 209.16 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23817 | 0.23817 | 0.23817 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.76494 | 0.76494 | 0.76494 | 0.0 | 0.36 Other | | 0.1587 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.111595909898, Press = 0.684173147192245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58338.155 -58338.155 -58644.816 -58644.816 296.59047 296.59047 45815.637 45815.637 -4246.876 -4246.876 31000 -58352 -58352 -58648.109 -58648.109 286.38614 286.38614 45777.837 45777.837 -1184.9872 -1184.9872 Loop time of 209.461 on 1 procs for 1000 steps with 8000 atoms Performance: 0.412 ns/day, 58.184 hours/ns, 4.774 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.53 | 208.53 | 208.53 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14007 | 0.14007 | 0.14007 | 0.0 | 0.07 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.67509 | 0.67509 | 0.67509 | 0.0 | 0.32 Other | | 0.1202 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.056766528611, Press = 2.42961622570931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58352 -58352 -58648.109 -58648.109 286.38614 286.38614 45777.837 45777.837 -1184.9872 -1184.9872 32000 -58336.756 -58336.756 -58640.704 -58640.704 293.96703 293.96703 45768.449 45768.449 623.47135 623.47135 Loop time of 210.143 on 1 procs for 1000 steps with 8000 atoms Performance: 0.411 ns/day, 58.373 hours/ns, 4.759 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.96 | 208.96 | 208.96 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3194 | 0.3194 | 0.3194 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.82072 | 0.82072 | 0.82072 | 0.0 | 0.39 Other | | 0.03963 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.063090501356, Press = 2.16501769942444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58336.756 -58336.756 -58640.704 -58640.704 293.96703 293.96703 45768.449 45768.449 623.47135 623.47135 33000 -58330.37 -58330.37 -58637.33 -58637.33 296.88039 296.88039 45758.458 45758.458 1890.8824 1890.8824 Loop time of 204.163 on 1 procs for 1000 steps with 8000 atoms Performance: 0.423 ns/day, 56.712 hours/ns, 4.898 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.19 | 203.19 | 203.19 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17828 | 0.17828 | 0.17828 | 0.0 | 0.09 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.71809 | 0.71809 | 0.71809 | 0.0 | 0.35 Other | | 0.07976 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631997 ave 631997 max 631997 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.089026153892, Press = 1.27274837107418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58330.37 -58330.37 -58637.33 -58637.33 296.88039 296.88039 45758.458 45758.458 1890.8824 1890.8824 34000 -58340.094 -58340.094 -58641.761 -58641.761 291.76077 291.76077 45737.144 45737.144 3450.5235 3450.5235 Loop time of 201.624 on 1 procs for 1000 steps with 8000 atoms Performance: 0.429 ns/day, 56.007 hours/ns, 4.960 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.69 | 200.69 | 200.69 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14294 | 0.14294 | 0.14294 | 0.0 | 0.07 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.68716 | 0.68716 | 0.68716 | 0.0 | 0.34 Other | | 0.09962 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.128141356163, Press = -1.43619101065163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58340.094 -58340.094 -58641.761 -58641.761 291.76077 291.76077 45737.144 45737.144 3450.5235 3450.5235 35000 -58335.963 -58335.963 -58640.491 -58640.491 294.52877 294.52877 45781.133 45781.133 -623.09192 -623.09192 Loop time of 200.719 on 1 procs for 1000 steps with 8000 atoms Performance: 0.430 ns/day, 55.755 hours/ns, 4.982 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.68 | 199.68 | 199.68 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15835 | 0.15835 | 0.15835 | 0.0 | 0.08 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.77091 | 0.77091 | 0.77091 | 0.0 | 0.38 Other | | 0.1097 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.168911377315, Press = -3.18181166143175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58335.963 -58335.963 -58640.491 -58640.491 294.52877 294.52877 45781.133 45781.133 -623.09192 -623.09192 36000 -58335.144 -58335.144 -58635.26 -58635.26 290.26107 290.26107 45799.404 45799.404 -1957.9246 -1957.9246 Loop time of 185.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.467 ns/day, 51.439 hours/ns, 5.400 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.3 | 184.3 | 184.3 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15862 | 0.15862 | 0.15862 | 0.0 | 0.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.66573 | 0.66573 | 0.66573 | 0.0 | 0.36 Other | | 0.05938 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.150342374394, Press = -0.69826074604871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58335.144 -58335.144 -58635.26 -58635.26 290.26107 290.26107 45799.404 45799.404 -1957.9246 -1957.9246 37000 -58342.802 -58342.802 -58644.414 -58644.414 291.7078 291.7078 45791.86 45791.86 -2102.1392 -2102.1392 Loop time of 183.404 on 1 procs for 1000 steps with 8000 atoms Performance: 0.471 ns/day, 50.946 hours/ns, 5.452 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.42 | 182.42 | 182.42 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16033 | 0.16033 | 0.16033 | 0.0 | 0.09 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.75537 | 0.75537 | 0.75537 | 0.0 | 0.41 Other | | 0.06787 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.110387128869, Press = 1.12904549410551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58342.802 -58342.802 -58644.414 -58644.414 291.7078 291.7078 45791.86 45791.86 -2102.1392 -2102.1392 38000 -58340.758 -58340.758 -58641.597 -58641.597 290.96069 290.96069 45776.099 45776.099 -421.07554 -421.07554 Loop time of 182.859 on 1 procs for 1000 steps with 8000 atoms Performance: 0.472 ns/day, 50.794 hours/ns, 5.469 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.91 | 181.91 | 181.91 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13338 | 0.13338 | 0.13338 | 0.0 | 0.07 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.71106 | 0.71106 | 0.71106 | 0.0 | 0.39 Other | | 0.1005 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.09445796258, Press = 1.92981393933815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58340.758 -58340.758 -58641.597 -58641.597 290.96069 290.96069 45776.099 45776.099 -421.07554 -421.07554 39000 -58337.688 -58337.688 -58638.277 -58638.277 290.7182 290.7182 45748.506 45748.506 2562.0853 2562.0853 Loop time of 185.665 on 1 procs for 1000 steps with 8000 atoms Performance: 0.465 ns/day, 51.574 hours/ns, 5.386 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.9 | 184.9 | 184.9 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15881 | 0.15881 | 0.15881 | 0.0 | 0.09 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.52633 | 0.52633 | 0.52633 | 0.0 | 0.28 Other | | 0.07955 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.073288389721, Press = 2.02653217981571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58337.688 -58337.688 -58638.277 -58638.277 290.7182 290.7182 45748.506 45748.506 2562.0853 2562.0853 40000 -58340.338 -58340.338 -58643.392 -58643.392 293.10266 293.10266 45724.515 45724.515 4508.8664 4508.8664 Loop time of 186.689 on 1 procs for 1000 steps with 8000 atoms Performance: 0.463 ns/day, 51.858 hours/ns, 5.356 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.8 | 185.8 | 185.8 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17574 | 0.17574 | 0.17574 | 0.0 | 0.09 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.57528 | 0.57528 | 0.57528 | 0.0 | 0.31 Other | | 0.1402 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 45773.5645214155 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0