# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.607352703809738*${_u_distance} variable latticeconst_converted equal 3.607352703809738*1 lattice fcc ${latticeconst_converted} lattice fcc 3.60735270380974 Lattice spacing in x,y,z = 3.60735 3.60735 3.60735 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.0735 36.0735 36.0735) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000440121 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cu__MO_151002396060_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 46942.4573939622 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 46942.4573939622/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 46942.4573939622/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 46942.4573939622/(1*1*${_u_distance}) variable V0_metal equal 46942.4573939622/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 46942.4573939622*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 46942.4573939622 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.548 -13998.548 -14139.743 -14139.743 273.15 273.15 46942.457 46942.457 3212.6468 3212.6468 1000 -13848.092 -13848.092 -13991.183 -13991.183 276.81921 276.81921 47403.684 47403.684 -611.77339 -611.77339 Loop time of 100.907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.856 ns/day, 28.030 hours/ns, 9.910 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.36 | 100.36 | 100.36 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14227 | 0.14227 | 0.14227 | 0.0 | 0.14 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.34305 | 0.34305 | 0.34305 | 0.0 | 0.34 Other | | 0.06412 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.504e+06 ave 2.504e+06 max 2.504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2504000 Ave neighs/atom = 626 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13848.092 -13848.092 -13991.183 -13991.183 276.81921 276.81921 47403.684 47403.684 -611.77339 -611.77339 2000 -13856.973 -13856.973 -13992.78 -13992.78 262.72899 262.72899 47379.931 47379.931 -229.69922 -229.69922 Loop time of 102.475 on 1 procs for 1000 steps with 4000 atoms Performance: 0.843 ns/day, 28.465 hours/ns, 9.758 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.95 | 101.95 | 101.95 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21531 | 0.21531 | 0.21531 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24271 | 0.24271 | 0.24271 | 0.0 | 0.24 Other | | 0.06399 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51742e+06 ave 2.51742e+06 max 2.51742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517416 Ave neighs/atom = 629.354 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13856.973 -13856.973 -13992.78 -13992.78 262.72899 262.72899 47379.931 47379.931 -229.69922 -229.69922 3000 -13854.906 -13854.906 -13998.444 -13998.444 277.68531 277.68531 47345.227 47345.227 614.53861 614.53861 Loop time of 99.9322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.759 hours/ns, 10.007 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.385 | 99.385 | 99.385 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1823 | 0.1823 | 0.1823 | 0.0 | 0.18 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.32131 | 0.32131 | 0.32131 | 0.0 | 0.32 Other | | 0.04349 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51849e+06 ave 2.51849e+06 max 2.51849e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518492 Ave neighs/atom = 629.623 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13854.906 -13854.906 -13998.444 -13998.444 277.68531 277.68531 47345.227 47345.227 614.53861 614.53861 4000 -13853.96 -13853.96 -13996.268 -13996.268 275.30498 275.30498 47368.545 47368.545 39.380345 39.380345 Loop time of 99.8956 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.749 hours/ns, 10.010 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.335 | 99.335 | 99.335 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16272 | 0.16272 | 0.16272 | 0.0 | 0.16 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.37377 | 0.37377 | 0.37377 | 0.0 | 0.37 Other | | 0.02387 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51883e+06 ave 2.51883e+06 max 2.51883e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518834 Ave neighs/atom = 629.708 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13853.96 -13853.96 -13996.268 -13996.268 275.30498 275.30498 47368.545 47368.545 39.380345 39.380345 5000 -13857.228 -13857.228 -13998.526 -13998.526 273.34926 273.34926 47396.204 47396.204 -930.54032 -930.54032 Loop time of 96.1719 on 1 procs for 1000 steps with 4000 atoms Performance: 0.898 ns/day, 26.714 hours/ns, 10.398 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.771 | 95.771 | 95.771 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083001 | 0.083001 | 0.083001 | 0.0 | 0.09 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.25356 | 0.25356 | 0.25356 | 0.0 | 0.26 Other | | 0.06416 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51783e+06 ave 2.51783e+06 max 2.51783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517826 Ave neighs/atom = 629.457 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.45104029625, Press = 152.489815715997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13857.228 -13857.228 -13998.526 -13998.526 273.34926 273.34926 47396.204 47396.204 -930.54032 -930.54032 6000 -13851.685 -13851.685 -13994.139 -13994.139 275.58671 275.58671 47347.837 47347.837 781.83144 781.83144 Loop time of 92.5981 on 1 procs for 1000 steps with 4000 atoms Performance: 0.933 ns/day, 25.722 hours/ns, 10.799 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92 | 92 | 92 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24488 | 0.24488 | 0.24488 | 0.0 | 0.26 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.30851 | 0.30851 | 0.30851 | 0.0 | 0.33 Other | | 0.04444 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51732e+06 ave 2.51732e+06 max 2.51732e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517318 Ave neighs/atom = 629.33 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.938585140196, Press = 49.7569507583243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13851.685 -13851.685 -13994.139 -13994.139 275.58671 275.58671 47347.837 47347.837 781.83144 781.83144 7000 -13857.69 -13857.69 -14000.109 -14000.109 275.51848 275.51848 47322.756 47322.756 1115.9643 1115.9643 Loop time of 107.489 on 1 procs for 1000 steps with 4000 atoms Performance: 0.804 ns/day, 29.858 hours/ns, 9.303 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.94 | 106.94 | 106.94 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14275 | 0.14275 | 0.14275 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36058 | 0.36058 | 0.36058 | 0.0 | 0.34 Other | | 0.04384 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51939e+06 ave 2.51939e+06 max 2.51939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2519394 Ave neighs/atom = 629.848 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.03694758019, Press = -14.28647792223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13857.69 -13857.69 -14000.109 -14000.109 275.51848 275.51848 47322.756 47322.756 1115.9643 1115.9643 8000 -13850.606 -13850.606 -13996.496 -13996.496 282.23535 282.23535 47429.588 47429.588 -1669.7239 -1669.7239 Loop time of 108.079 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.022 hours/ns, 9.252 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.41 | 107.41 | 107.41 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22345 | 0.22345 | 0.22345 | 0.0 | 0.21 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.38805 | 0.38805 | 0.38805 | 0.0 | 0.36 Other | | 0.06258 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51931e+06 ave 2.51931e+06 max 2.51931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2519310 Ave neighs/atom = 629.827 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 47368.2575707237 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0