# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.654274336993694*${_u_distance} variable latticeconst_converted equal 3.654274336993694*1 lattice bcc ${latticeconst_converted} lattice bcc 3.65427433699369 Lattice spacing in x,y,z = 3.65427 3.65427 3.65427 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.5427 36.5427 36.5427) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000219107 secs variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Na mass 1 ${mass_converted} mass 1 22.98977 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 48798.1596979135 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48798.1596979135/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48798.1596979135/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48798.1596979135/(1*1*${_u_distance}) variable V0_metal equal 48798.1596979135/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48798.1596979135*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48798.1596979135 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 17.59 | 17.59 | 17.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11653.137 -11653.137 -11728.884 -11728.884 293.15 293.15 48798.16 48798.16 1657.9959 1657.9959 1000 -11782.224 -11782.224 -11886.691 -11886.691 404.29915 404.29915 48598.222 48598.222 520.71481 520.71481 Loop time of 44.6676 on 1 procs for 1000 steps with 2000 atoms Performance: 1.934 ns/day, 12.408 hours/ns, 22.388 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.961 | 42.961 | 42.961 | 0.0 | 96.18 Neigh | 1.0587 | 1.0587 | 1.0587 | 0.0 | 2.37 Comm | 0.35345 | 0.35345 | 0.35345 | 0.0 | 0.79 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.22597 | 0.22597 | 0.22597 | 0.0 | 0.51 Other | | 0.06879 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17211 ave 17211 max 17211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.96475e+06 ave 2.96475e+06 max 2.96475e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2964754 Ave neighs/atom = 1482.38 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11782.224 -11782.224 -11886.691 -11886.691 404.29915 404.29915 48598.222 48598.222 520.71481 520.71481 2000 -11834.038 -11834.038 -11905.064 -11905.064 274.87582 274.87582 48566.946 48566.946 -1100.2634 -1100.2634 Loop time of 43.6297 on 1 procs for 1000 steps with 2000 atoms Performance: 1.980 ns/day, 12.119 hours/ns, 22.920 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.826 | 42.826 | 42.826 | 0.0 | 98.16 Neigh | 0.22132 | 0.22132 | 0.22132 | 0.0 | 0.51 Comm | 0.29811 | 0.29811 | 0.29811 | 0.0 | 0.68 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.24605 | 0.24605 | 0.24605 | 0.0 | 0.56 Other | | 0.0385 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17255 ave 17255 max 17255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97376e+06 ave 2.97376e+06 max 2.97376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973762 Ave neighs/atom = 1486.88 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11834.038 -11834.038 -11905.064 -11905.064 274.87582 274.87582 48566.946 48566.946 -1100.2634 -1100.2634 3000 -11827.262 -11827.262 -11902.223 -11902.223 290.10726 290.10726 48561.713 48561.713 69.331473 69.331473 Loop time of 38.2467 on 1 procs for 1000 steps with 2000 atoms Performance: 2.259 ns/day, 10.624 hours/ns, 26.146 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.703 | 37.703 | 37.703 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2371 | 0.2371 | 0.2371 | 0.0 | 0.62 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.22762 | 0.22762 | 0.22762 | 0.0 | 0.60 Other | | 0.07861 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17236 ave 17236 max 17236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97065e+06 ave 2.97065e+06 max 2.97065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970646 Ave neighs/atom = 1485.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11827.262 -11827.262 -11902.223 -11902.223 290.10726 290.10726 48561.713 48561.713 69.331473 69.331473 4000 -11832.537 -11832.537 -11908.382 -11908.382 293.5271 293.5271 48537.65 48537.65 433.83875 433.83875 Loop time of 36.0295 on 1 procs for 1000 steps with 2000 atoms Performance: 2.398 ns/day, 10.008 hours/ns, 27.755 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.524 | 35.524 | 35.524 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2569 | 0.2569 | 0.2569 | 0.0 | 0.71 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.16989 | 0.16989 | 0.16989 | 0.0 | 0.47 Other | | 0.07913 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17266 ave 17266 max 17266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97082e+06 ave 2.97082e+06 max 2.97082e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970820 Ave neighs/atom = 1485.41 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11832.537 -11832.537 -11908.382 -11908.382 293.5271 293.5271 48537.65 48537.65 433.83875 433.83875 5000 -11828.145 -11828.145 -11904.539 -11904.539 295.65077 295.65077 48530.921 48530.921 1590.4372 1590.4372 Loop time of 34.2142 on 1 procs for 1000 steps with 2000 atoms Performance: 2.525 ns/day, 9.504 hours/ns, 29.228 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.587 | 33.587 | 33.587 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36917 | 0.36917 | 0.36917 | 0.0 | 1.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19987 | 0.19987 | 0.19987 | 0.0 | 0.58 Other | | 0.05865 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17262 ave 17262 max 17262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97197e+06 ave 2.97197e+06 max 2.97197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971968 Ave neighs/atom = 1485.98 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.27432479967, Press = 77.820116738467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11828.145 -11828.145 -11904.539 -11904.539 295.65077 295.65077 48530.921 48530.921 1590.4372 1590.4372 6000 -11830.265 -11830.265 -11906.607 -11906.607 295.45244 295.45244 48519.095 48519.095 2109.1418 2109.1418 Loop time of 35.0429 on 1 procs for 1000 steps with 2000 atoms Performance: 2.466 ns/day, 9.734 hours/ns, 28.536 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.607 | 34.607 | 34.607 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20556 | 0.20556 | 0.20556 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21142 | 0.21142 | 0.21142 | 0.0 | 0.60 Other | | 0.01876 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17277 ave 17277 max 17277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97261e+06 ave 2.97261e+06 max 2.97261e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972610 Ave neighs/atom = 1486.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.708086135834, Press = 7.20857488564693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11830.265 -11830.265 -11906.607 -11906.607 295.45244 295.45244 48519.095 48519.095 2109.1418 2109.1418 7000 -11831.631 -11831.631 -11905.528 -11905.528 285.98894 285.98894 48520.824 48520.824 2106.0312 2106.0312 Loop time of 35.1821 on 1 procs for 1000 steps with 2000 atoms Performance: 2.456 ns/day, 9.773 hours/ns, 28.424 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.695 | 34.695 | 34.695 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27558 | 0.27558 | 0.27558 | 0.0 | 0.78 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19327 | 0.19327 | 0.19327 | 0.0 | 0.55 Other | | 0.01864 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17237 ave 17237 max 17237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.9734e+06 ave 2.9734e+06 max 2.9734e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973400 Ave neighs/atom = 1486.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.689688994333, Press = -2.56234454315043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11831.631 -11831.631 -11905.528 -11905.528 285.98894 285.98894 48520.824 48520.824 2106.0312 2106.0312 8000 -11828.519 -11828.519 -11905.974 -11905.974 299.75621 299.75621 48525.141 48525.141 1850.0648 1850.0648 Loop time of 34.8547 on 1 procs for 1000 steps with 2000 atoms Performance: 2.479 ns/day, 9.682 hours/ns, 28.691 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.328 | 34.328 | 34.328 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30525 | 0.30525 | 0.30525 | 0.0 | 0.88 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16296 | 0.16296 | 0.16296 | 0.0 | 0.47 Other | | 0.05868 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17251 ave 17251 max 17251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97355e+06 ave 2.97355e+06 max 2.97355e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973548 Ave neighs/atom = 1486.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.987168332639, Press = -4.77030292651201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11828.519 -11828.519 -11905.974 -11905.974 299.75621 299.75621 48525.141 48525.141 1850.0648 1850.0648 9000 -11832.125 -11832.125 -11908.36 -11908.36 295.0397 295.0397 48553.62 48553.62 -496.39671 -496.39671 Loop time of 34.3713 on 1 procs for 1000 steps with 2000 atoms Performance: 2.514 ns/day, 9.548 hours/ns, 29.094 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.944 | 33.944 | 33.944 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23587 | 0.23587 | 0.23587 | 0.0 | 0.69 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1528 | 0.1528 | 0.1528 | 0.0 | 0.44 Other | | 0.03851 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17257 ave 17257 max 17257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97284e+06 ave 2.97284e+06 max 2.97284e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972838 Ave neighs/atom = 1486.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.990379732573, Press = 0.24465988267028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11832.125 -11832.125 -11908.36 -11908.36 295.0397 295.0397 48553.62 48553.62 -496.39671 -496.39671 10000 -11829.147 -11829.147 -11906.412 -11906.412 299.01994 299.01994 48574.877 48574.877 -1530.1217 -1530.1217 Loop time of 34.5049 on 1 procs for 1000 steps with 2000 atoms Performance: 2.504 ns/day, 9.585 hours/ns, 28.981 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.998 | 33.998 | 33.998 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25487 | 0.25487 | 0.25487 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15302 | 0.15302 | 0.15302 | 0.0 | 0.44 Other | | 0.09885 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17259 ave 17259 max 17259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97095e+06 ave 2.97095e+06 max 2.97095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970952 Ave neighs/atom = 1485.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.146109192778, Press = 0.448759827246878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11829.147 -11829.147 -11906.412 -11906.412 299.01994 299.01994 48574.877 48574.877 -1530.1217 -1530.1217 11000 -11831.358 -11831.358 -11906.995 -11906.995 292.72243 292.72243 48572.111 48572.111 -1450.9941 -1450.9941 Loop time of 34.2298 on 1 procs for 1000 steps with 2000 atoms Performance: 2.524 ns/day, 9.508 hours/ns, 29.214 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.752 | 33.752 | 33.752 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19566 | 0.19566 | 0.19566 | 0.0 | 0.57 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23383 | 0.23383 | 0.23383 | 0.0 | 0.68 Other | | 0.04873 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17275 ave 17275 max 17275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.96956e+06 ave 2.96956e+06 max 2.96956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2969560 Ave neighs/atom = 1484.78 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.446172801138, Press = -0.468544590223024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11831.358 -11831.358 -11906.995 -11906.995 292.72243 292.72243 48572.111 48572.111 -1450.9941 -1450.9941 12000 -11826.881 -11826.881 -11903.864 -11903.864 297.93273 297.93273 48573.344 48573.344 -1081.0002 -1081.0002 Loop time of 33.8495 on 1 procs for 1000 steps with 2000 atoms Performance: 2.552 ns/day, 9.403 hours/ns, 29.543 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.31 | 33.31 | 33.31 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23762 | 0.23762 | 0.23762 | 0.0 | 0.70 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22312 | 0.22312 | 0.22312 | 0.0 | 0.66 Other | | 0.07865 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17276 ave 17276 max 17276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.96979e+06 ave 2.96979e+06 max 2.96979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2969794 Ave neighs/atom = 1484.9 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.923919789454, Press = -0.38698487346462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11826.881 -11826.881 -11903.864 -11903.864 297.93273 297.93273 48573.344 48573.344 -1081.0002 -1081.0002 13000 -11829.261 -11829.261 -11904.467 -11904.467 291.05593 291.05593 48581.826 48581.826 -1627.3014 -1627.3014 Loop time of 33.6492 on 1 procs for 1000 steps with 2000 atoms Performance: 2.568 ns/day, 9.347 hours/ns, 29.718 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.163 | 33.163 | 33.163 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2258 | 0.2258 | 0.2258 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20115 | 0.20115 | 0.20115 | 0.0 | 0.60 Other | | 0.05911 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17265 ave 17265 max 17265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97024e+06 ave 2.97024e+06 max 2.97024e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970236 Ave neighs/atom = 1485.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.838825093215, Press = -1.02045544843148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11829.261 -11829.261 -11904.467 -11904.467 291.05593 291.05593 48581.826 48581.826 -1627.3014 -1627.3014 14000 -11831.968 -11831.968 -11905.976 -11905.976 286.42195 286.42195 48583.419 48583.419 -2121.6623 -2121.6623 Loop time of 34.0025 on 1 procs for 1000 steps with 2000 atoms Performance: 2.541 ns/day, 9.445 hours/ns, 29.410 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.595 | 33.595 | 33.595 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17578 | 0.17578 | 0.17578 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2131 | 0.2131 | 0.2131 | 0.0 | 0.63 Other | | 0.01874 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17256 ave 17256 max 17256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.9697e+06 ave 2.9697e+06 max 2.9697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2969700 Ave neighs/atom = 1484.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.698184489842, Press = -2.44245848634528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11831.968 -11831.968 -11905.976 -11905.976 286.42195 286.42195 48583.419 48583.419 -2121.6623 -2121.6623 15000 -11829.148 -11829.148 -11904.317 -11904.317 290.91407 290.91407 48587.472 48587.472 -2076.0287 -2076.0287 Loop time of 34.6045 on 1 procs for 1000 steps with 2000 atoms Performance: 2.497 ns/day, 9.612 hours/ns, 28.898 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.098 | 34.098 | 34.098 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2659 | 0.2659 | 0.2659 | 0.0 | 0.77 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20179 | 0.20179 | 0.20179 | 0.0 | 0.58 Other | | 0.03869 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17271 ave 17271 max 17271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.96964e+06 ave 2.96964e+06 max 2.96964e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2969642 Ave neighs/atom = 1484.82 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.48746070428, Press = -1.6421697537474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11829.148 -11829.148 -11904.317 -11904.317 290.91407 290.91407 48587.472 48587.472 -2076.0287 -2076.0287 16000 -11831.98 -11831.98 -11907.938 -11907.938 293.96502 293.96502 48553.135 48553.135 -354.72707 -354.72707 Loop time of 34.6839 on 1 procs for 1000 steps with 2000 atoms Performance: 2.491 ns/day, 9.634 hours/ns, 28.832 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.196 | 34.196 | 34.196 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2699 | 0.2699 | 0.2699 | 0.0 | 0.78 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19897 | 0.19897 | 0.19897 | 0.0 | 0.57 Other | | 0.01871 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17259 ave 17259 max 17259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.96898e+06 ave 2.96898e+06 max 2.96898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2968984 Ave neighs/atom = 1484.49 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.446074168347, Press = -0.0698203560939677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11831.98 -11831.98 -11907.938 -11907.938 293.96502 293.96502 48553.135 48553.135 -354.72707 -354.72707 17000 -11826.04 -11826.04 -11902.315 -11902.315 295.19119 295.19119 48564.5 48564.5 -172.95578 -172.95578 Loop time of 34.0807 on 1 procs for 1000 steps with 2000 atoms Performance: 2.535 ns/day, 9.467 hours/ns, 29.342 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.613 | 33.613 | 33.613 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21572 | 0.21572 | 0.21572 | 0.0 | 0.63 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19344 | 0.19344 | 0.19344 | 0.0 | 0.57 Other | | 0.05865 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17270 ave 17270 max 17270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97142e+06 ave 2.97142e+06 max 2.97142e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971422 Ave neighs/atom = 1485.71 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.61462545795, Press = -0.870166430264582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11826.04 -11826.04 -11902.315 -11902.315 295.19119 295.19119 48564.5 48564.5 -172.95578 -172.95578 18000 -11831.637 -11831.637 -11907.218 -11907.218 292.50516 292.50516 48574.969 48574.969 -1615.4937 -1615.4937 Loop time of 35.3938 on 1 procs for 1000 steps with 2000 atoms Performance: 2.441 ns/day, 9.832 hours/ns, 28.254 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.928 | 34.928 | 34.928 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21623 | 0.21623 | 0.21623 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19386 | 0.19386 | 0.19386 | 0.0 | 0.55 Other | | 0.05607 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17270 ave 17270 max 17270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97067e+06 ave 2.97067e+06 max 2.97067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970674 Ave neighs/atom = 1485.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.771337475834, Press = 0.775247613614574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11831.637 -11831.637 -11907.218 -11907.218 292.50516 292.50516 48574.969 48574.969 -1615.4937 -1615.4937 19000 -11829.087 -11829.087 -11905.39 -11905.39 295.30387 295.30387 48565.464 48565.464 -655.07171 -655.07171 Loop time of 34.9066 on 1 procs for 1000 steps with 2000 atoms Performance: 2.475 ns/day, 9.696 hours/ns, 28.648 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.389 | 34.389 | 34.389 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24526 | 0.24526 | 0.24526 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21388 | 0.21388 | 0.21388 | 0.0 | 0.61 Other | | 0.05872 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17281 ave 17281 max 17281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97009e+06 ave 2.97009e+06 max 2.97009e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970090 Ave neighs/atom = 1485.05 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.765048170972, Press = 1.63859836154854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11829.087 -11829.087 -11905.39 -11905.39 295.30387 295.30387 48565.464 48565.464 -655.07171 -655.07171 20000 -11830.664 -11830.664 -11905.76 -11905.76 290.6285 290.6285 48538.192 48538.192 975.13488 975.13488 Loop time of 36.1095 on 1 procs for 1000 steps with 2000 atoms Performance: 2.393 ns/day, 10.030 hours/ns, 27.694 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.613 | 35.613 | 35.613 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15529 | 0.15529 | 0.15529 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26287 | 0.26287 | 0.26287 | 0.0 | 0.73 Other | | 0.07867 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17247 ave 17247 max 17247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97029e+06 ave 2.97029e+06 max 2.97029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970288 Ave neighs/atom = 1485.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.606506724559, Press = 1.70645635388836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11830.664 -11830.664 -11905.76 -11905.76 290.6285 290.6285 48538.192 48538.192 975.13488 975.13488 21000 -11830.115 -11830.115 -11905.555 -11905.555 291.96156 291.96156 48526.529 48526.529 1765.4057 1765.4057 Loop time of 40.3311 on 1 procs for 1000 steps with 2000 atoms Performance: 2.142 ns/day, 11.203 hours/ns, 24.795 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.784 | 39.784 | 39.784 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33663 | 0.33663 | 0.33663 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19171 | 0.19171 | 0.19171 | 0.0 | 0.48 Other | | 0.01886 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17286 ave 17286 max 17286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97209e+06 ave 2.97209e+06 max 2.97209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972088 Ave neighs/atom = 1486.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.642228112788, Press = 3.05920190448387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11830.115 -11830.115 -11905.555 -11905.555 291.96156 291.96156 48526.529 48526.529 1765.4057 1765.4057 22000 -11832.025 -11832.025 -11908.102 -11908.102 294.42553 294.42553 48523.387 48523.387 1511.7428 1511.7428 Loop time of 41.2791 on 1 procs for 1000 steps with 2000 atoms Performance: 2.093 ns/day, 11.466 hours/ns, 24.225 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.576 | 40.576 | 40.576 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21569 | 0.21569 | 0.21569 | 0.0 | 0.52 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.38441 | 0.38441 | 0.38441 | 0.0 | 0.93 Other | | 0.1035 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17286 ave 17286 max 17286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97304e+06 ave 2.97304e+06 max 2.97304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973038 Ave neighs/atom = 1486.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.636304373294, Press = 2.90992815888109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11832.025 -11832.025 -11908.102 -11908.102 294.42553 294.42553 48523.387 48523.387 1511.7428 1511.7428 23000 -11831.006 -11831.006 -11906.976 -11906.976 294.01101 294.01101 48518.169 48518.169 2110.0875 2110.0875 Loop time of 38.6829 on 1 procs for 1000 steps with 2000 atoms Performance: 2.234 ns/day, 10.745 hours/ns, 25.851 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.196 | 38.196 | 38.196 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17603 | 0.17603 | 0.17603 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27158 | 0.27158 | 0.27158 | 0.0 | 0.70 Other | | 0.03886 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17273 ave 17273 max 17273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97308e+06 ave 2.97308e+06 max 2.97308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973080 Ave neighs/atom = 1486.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.750851040801, Press = 2.12402323931892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11831.006 -11831.006 -11906.976 -11906.976 294.01101 294.01101 48518.169 48518.169 2110.0875 2110.0875 24000 -11827.725 -11827.725 -11905.147 -11905.147 299.63017 299.63017 48528.444 48528.444 1776.9241 1776.9241 Loop time of 39.5457 on 1 procs for 1000 steps with 2000 atoms Performance: 2.185 ns/day, 10.985 hours/ns, 25.287 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.959 | 38.959 | 38.959 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25598 | 0.25598 | 0.25598 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31197 | 0.31197 | 0.31197 | 0.0 | 0.79 Other | | 0.01852 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17290 ave 17290 max 17290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97339e+06 ave 2.97339e+06 max 2.97339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973390 Ave neighs/atom = 1486.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.857145416905, Press = 0.76310294919169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11827.725 -11827.725 -11905.147 -11905.147 299.63017 299.63017 48528.444 48528.444 1776.9241 1776.9241 25000 -11829.998 -11829.998 -11905.835 -11905.835 293.49487 293.49487 48553.549 48553.549 -4.6997588 -4.6997588 Loop time of 38.1428 on 1 procs for 1000 steps with 2000 atoms Performance: 2.265 ns/day, 10.595 hours/ns, 26.217 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.537 | 37.537 | 37.537 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33589 | 0.33589 | 0.33589 | 0.0 | 0.88 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21144 | 0.21144 | 0.21144 | 0.0 | 0.55 Other | | 0.05873 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17283 ave 17283 max 17283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97332e+06 ave 2.97332e+06 max 2.97332e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973324 Ave neighs/atom = 1486.66 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.020224984274, Press = 0.641741394406195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11829.998 -11829.998 -11905.835 -11905.835 293.49487 293.49487 48553.549 48553.549 -4.6997588 -4.6997588 26000 -11827.92 -11827.92 -11903.417 -11903.417 292.18078 292.18078 48555.38 48555.38 287.60309 287.60309 Loop time of 37.8954 on 1 procs for 1000 steps with 2000 atoms Performance: 2.280 ns/day, 10.526 hours/ns, 26.388 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.289 | 37.289 | 37.289 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2961 | 0.2961 | 0.2961 | 0.0 | 0.78 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2718 | 0.2718 | 0.2718 | 0.0 | 0.72 Other | | 0.03871 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17280 ave 17280 max 17280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97131e+06 ave 2.97131e+06 max 2.97131e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971310 Ave neighs/atom = 1485.65 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.034232777924, Press = 1.29156945612479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11827.92 -11827.92 -11903.417 -11903.417 292.18078 292.18078 48555.38 48555.38 287.60309 287.60309 27000 -11832.645 -11832.645 -11907.323 -11907.323 289.01268 289.01268 48553.549 48553.549 -343.67998 -343.67998 Loop time of 36.9971 on 1 procs for 1000 steps with 2000 atoms Performance: 2.335 ns/day, 10.277 hours/ns, 27.029 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.51 | 36.51 | 36.51 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19509 | 0.19509 | 0.19509 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2731 | 0.2731 | 0.2731 | 0.0 | 0.74 Other | | 0.01871 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17266 ave 17266 max 17266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.9713e+06 ave 2.9713e+06 max 2.9713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971296 Ave neighs/atom = 1485.65 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.930564873172, Press = 0.704826620277869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11832.645 -11832.645 -11907.323 -11907.323 289.01268 289.01268 48553.549 48553.549 -343.67998 -343.67998 28000 -11830.353 -11830.353 -11905.661 -11905.661 291.44801 291.44801 48560.418 48560.418 -370.1383 -370.1383 Loop time of 36.8483 on 1 procs for 1000 steps with 2000 atoms Performance: 2.345 ns/day, 10.236 hours/ns, 27.138 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.279 | 36.279 | 36.279 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31122 | 0.31122 | 0.31122 | 0.0 | 0.84 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21957 | 0.21957 | 0.21957 | 0.0 | 0.60 Other | | 0.03856 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17243 ave 17243 max 17243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97141e+06 ave 2.97141e+06 max 2.97141e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971408 Ave neighs/atom = 1485.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.899748312238, Press = 1.44162061633779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11830.353 -11830.353 -11905.661 -11905.661 291.44801 291.44801 48560.418 48560.418 -370.1383 -370.1383 29000 -11828.788 -11828.788 -11904.692 -11904.692 293.75596 293.75596 48564.869 48564.869 -466.43235 -466.43235 Loop time of 38.8283 on 1 procs for 1000 steps with 2000 atoms Performance: 2.225 ns/day, 10.786 hours/ns, 25.754 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.341 | 38.341 | 38.341 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19538 | 0.19538 | 0.19538 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25316 | 0.25316 | 0.25316 | 0.0 | 0.65 Other | | 0.03878 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17249 ave 17249 max 17249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97128e+06 ave 2.97128e+06 max 2.97128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971284 Ave neighs/atom = 1485.64 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.79061745099, Press = 0.379161796123099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11828.788 -11828.788 -11904.692 -11904.692 293.75596 293.75596 48564.869 48564.869 -466.43235 -466.43235 30000 -11831.16 -11831.16 -11905.935 -11905.935 289.38605 289.38605 48568.147 48568.147 -953.75385 -953.75385 Loop time of 36.76 on 1 procs for 1000 steps with 2000 atoms Performance: 2.350 ns/day, 10.211 hours/ns, 27.203 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.295 | 36.295 | 36.295 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21513 | 0.21513 | 0.21513 | 0.0 | 0.59 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19124 | 0.19124 | 0.19124 | 0.0 | 0.52 Other | | 0.05858 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17286 ave 17286 max 17286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97025e+06 ave 2.97025e+06 max 2.97025e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970246 Ave neighs/atom = 1485.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.781894762645, Press = 0.709067999578458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11831.16 -11831.16 -11905.935 -11905.935 289.38605 289.38605 48568.147 48568.147 -953.75385 -953.75385 31000 -11830.177 -11830.177 -11906.053 -11906.053 293.64801 293.64801 48555.335 48555.335 -227.87352 -227.87352 Loop time of 37.8046 on 1 procs for 1000 steps with 2000 atoms Performance: 2.285 ns/day, 10.501 hours/ns, 26.452 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.263 | 37.263 | 37.263 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31594 | 0.31594 | 0.31594 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16657 | 0.16657 | 0.16657 | 0.0 | 0.44 Other | | 0.05857 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17262 ave 17262 max 17262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97047e+06 ave 2.97047e+06 max 2.97047e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970472 Ave neighs/atom = 1485.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.885143787562, Press = 0.275811128401986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11830.177 -11830.177 -11906.053 -11906.053 293.64801 293.64801 48555.335 48555.335 -227.87352 -227.87352 32000 -11825.237 -11825.237 -11904.687 -11904.687 307.48214 307.48214 48566.783 48566.783 -681.28936 -681.28936 Loop time of 38.4439 on 1 procs for 1000 steps with 2000 atoms Performance: 2.247 ns/day, 10.679 hours/ns, 26.012 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.917 | 37.917 | 37.917 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19659 | 0.19659 | 0.19659 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27179 | 0.27179 | 0.27179 | 0.0 | 0.71 Other | | 0.05869 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17267 ave 17267 max 17267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97081e+06 ave 2.97081e+06 max 2.97081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970812 Ave neighs/atom = 1485.41 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.956917667343, Press = 0.548647416893608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11825.237 -11825.237 -11904.687 -11904.687 307.48214 307.48214 48566.783 48566.783 -681.28936 -681.28936 33000 -11831.925 -11831.925 -11907.278 -11907.278 291.62069 291.62069 48547.146 48547.146 218.5054 218.5054 Loop time of 37.7372 on 1 procs for 1000 steps with 2000 atoms Performance: 2.290 ns/day, 10.483 hours/ns, 26.499 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.328 | 37.328 | 37.328 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17854 | 0.17854 | 0.17854 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21243 | 0.21243 | 0.21243 | 0.0 | 0.56 Other | | 0.01864 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17276 ave 17276 max 17276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.96985e+06 ave 2.96985e+06 max 2.96985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2969854 Ave neighs/atom = 1484.93 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.008542133216, Press = 0.717641192472527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11831.925 -11831.925 -11907.278 -11907.278 291.62069 291.62069 48547.146 48547.146 218.5054 218.5054 34000 -11828.669 -11828.669 -11903.737 -11903.737 290.51904 290.51904 48527.719 48527.719 2125.55 2125.55 Loop time of 37.8556 on 1 procs for 1000 steps with 2000 atoms Performance: 2.282 ns/day, 10.515 hours/ns, 26.416 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.32 | 37.32 | 37.32 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20526 | 0.20526 | 0.20526 | 0.0 | 0.54 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21163 | 0.21163 | 0.21163 | 0.0 | 0.56 Other | | 0.1188 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17275 ave 17275 max 17275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97181e+06 ave 2.97181e+06 max 2.97181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971808 Ave neighs/atom = 1485.9 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.048050385398, Press = 0.81406940750349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11828.669 -11828.669 -11903.737 -11903.737 290.51904 290.51904 48527.719 48527.719 2125.55 2125.55 35000 -11831.403 -11831.403 -11908.488 -11908.488 298.32511 298.32511 48524.241 48524.241 1432.7327 1432.7327 Loop time of 36.3486 on 1 procs for 1000 steps with 2000 atoms Performance: 2.377 ns/day, 10.097 hours/ns, 27.511 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.721 | 35.721 | 35.721 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24581 | 0.24581 | 0.24581 | 0.0 | 0.68 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.32257 | 0.32257 | 0.32257 | 0.0 | 0.89 Other | | 0.05867 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17261 ave 17261 max 17261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97274e+06 ave 2.97274e+06 max 2.97274e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972738 Ave neighs/atom = 1486.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.079229419742, Press = 0.776715122696825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11831.403 -11831.403 -11908.488 -11908.488 298.32511 298.32511 48524.241 48524.241 1432.7327 1432.7327 36000 -11827.458 -11827.458 -11904.069 -11904.069 296.49418 296.49418 48501.266 48501.266 3819.5211 3819.5211 Loop time of 37.6179 on 1 procs for 1000 steps with 2000 atoms Performance: 2.297 ns/day, 10.449 hours/ns, 26.583 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.032 | 37.032 | 37.032 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32544 | 0.32544 | 0.32544 | 0.0 | 0.87 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24178 | 0.24178 | 0.24178 | 0.0 | 0.64 Other | | 0.0183 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17243 ave 17243 max 17243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.9727e+06 ave 2.9727e+06 max 2.9727e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972696 Ave neighs/atom = 1486.35 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.122153637573, Press = 0.547801698217941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11827.458 -11827.458 -11904.069 -11904.069 296.49418 296.49418 48501.266 48501.266 3819.5211 3819.5211 37000 -11831.082 -11831.082 -11906.971 -11906.971 293.6973 293.6973 48535.193 48535.193 1025.0331 1025.0331 Loop time of 37.8422 on 1 procs for 1000 steps with 2000 atoms Performance: 2.283 ns/day, 10.512 hours/ns, 26.426 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.277 | 37.277 | 37.277 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27562 | 0.27562 | 0.27562 | 0.0 | 0.73 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27097 | 0.27097 | 0.27097 | 0.0 | 0.72 Other | | 0.01854 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17280 ave 17280 max 17280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97466e+06 ave 2.97466e+06 max 2.97466e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2974660 Ave neighs/atom = 1487.33 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.07645647214, Press = 0.532075555632937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11831.082 -11831.082 -11906.971 -11906.971 293.6973 293.6973 48535.193 48535.193 1025.0331 1025.0331 38000 -11828.314 -11828.314 -11904.725 -11904.725 295.72027 295.72027 48553.473 48553.473 150.71572 150.71572 Loop time of 38.5774 on 1 procs for 1000 steps with 2000 atoms Performance: 2.240 ns/day, 10.716 hours/ns, 25.922 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.058 | 38.058 | 38.058 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21549 | 0.21549 | 0.21549 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26478 | 0.26478 | 0.26478 | 0.0 | 0.69 Other | | 0.03865 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17283 ave 17283 max 17283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97256e+06 ave 2.97256e+06 max 2.97256e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972558 Ave neighs/atom = 1486.28 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.047803388722, Press = 0.489122829149108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11828.314 -11828.314 -11904.725 -11904.725 295.72027 295.72027 48553.473 48553.473 150.71572 150.71572 39000 -11830.467 -11830.467 -11906.416 -11906.416 293.93181 293.93181 48549.421 48549.421 199.65281 199.65281 Loop time of 38.1326 on 1 procs for 1000 steps with 2000 atoms Performance: 2.266 ns/day, 10.592 hours/ns, 26.224 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.595 | 37.595 | 37.595 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29473 | 0.29473 | 0.29473 | 0.0 | 0.77 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20496 | 0.20496 | 0.20496 | 0.0 | 0.54 Other | | 0.0383 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17250 ave 17250 max 17250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.9708e+06 ave 2.9708e+06 max 2.9708e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970798 Ave neighs/atom = 1485.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.048490843498, Press = 0.359302735128653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11830.467 -11830.467 -11906.416 -11906.416 293.93181 293.93181 48549.421 48549.421 199.65281 199.65281 40000 -11827.572 -11827.572 -11903.638 -11903.638 294.3839 294.3839 48528.557 48528.557 1930.0619 1930.0619 Loop time of 37.1396 on 1 procs for 1000 steps with 2000 atoms Performance: 2.326 ns/day, 10.317 hours/ns, 26.925 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.503 | 36.503 | 36.503 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39667 | 0.39667 | 0.39667 | 0.0 | 1.07 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.20151 | 0.20151 | 0.20151 | 0.0 | 0.54 Other | | 0.03869 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17275 ave 17275 max 17275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97142e+06 ave 2.97142e+06 max 2.97142e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971416 Ave neighs/atom = 1485.71 Neighbor list builds = 0 Dangerous builds = 0 if "${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 48553.3846006884 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0