# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.143477164208889*${_u_distance} variable latticeconst_converted equal 5.143477164208889*1 lattice fcc ${latticeconst_converted} lattice fcc 5.14347716420889 Lattice spacing in x,y,z = 5.14348 5.14348 5.14348 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (51.4348 51.4348 51.4348) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0204661 secs variable mass_converted equal 173.04*${_u_mass} variable mass_converted equal 173.04*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Yb mass 1 ${mass_converted} mass 1 173.04 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 136072.526342787 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 136072.526342787/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 136072.526342787/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 136072.526342787/(1*1*${_u_distance}) variable V0_metal equal 136072.526342787/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 136072.526342787*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 136072.526342787 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6 6 6 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) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -4190.7048 -4190.7048 -4342.2373 -4342.2373 293.15 293.15 136072.53 136072.53 1189.4725 1189.4725 1000 -4014.7188 -4014.7188 -4168.7082 -4168.7082 297.90279 297.90279 140068.34 140068.34 354.55856 354.55856 Loop time of 57.9 on 1 procs for 1000 steps with 4000 atoms Performance: 1.492 ns/day, 16.083 hours/ns, 17.271 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 | 56.973 | 56.973 | 56.973 | 0.0 | 98.40 Neigh | 0.18007 | 0.18007 | 0.18007 | 0.0 | 0.31 Comm | 0.30556 | 0.30556 | 0.30556 | 0.0 | 0.53 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.3755 | 0.3755 | 0.3755 | 0.0 | 0.65 Other | | 0.0661 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 4.12741e+06 ave 4.12741e+06 max 4.12741e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4127410 Ave neighs/atom = 1031.85 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -4014.7188 -4014.7188 -4168.7082 -4168.7082 297.90279 297.90279 140068.34 140068.34 354.55856 354.55856 2000 -4031.6237 -4031.6237 -4186.2178 -4186.2178 299.07274 299.07274 139925.59 139925.59 -314.01653 -314.01653 Loop time of 51.9676 on 1 procs for 1000 steps with 4000 atoms Performance: 1.663 ns/day, 14.435 hours/ns, 19.243 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.391 | 51.391 | 51.391 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18169 | 0.18169 | 0.18169 | 0.0 | 0.35 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.36872 | 0.36872 | 0.36872 | 0.0 | 0.71 Other | | 0.0261 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17483 ave 17483 max 17483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.10172e+06 ave 4.10172e+06 max 4.10172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4101720 Ave neighs/atom = 1025.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -4031.6237 -4031.6237 -4186.2178 -4186.2178 299.07274 299.07274 139925.59 139925.59 -314.01653 -314.01653 3000 -4031.7152 -4031.7152 -4181.2458 -4181.2458 289.27704 289.27704 140071.43 140071.43 -461.4025 -461.4025 Loop time of 52.6344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.642 ns/day, 14.621 hours/ns, 18.999 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.978 | 51.978 | 51.978 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22211 | 0.22211 | 0.22211 | 0.0 | 0.42 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.32902 | 0.32902 | 0.32902 | 0.0 | 0.63 Other | | 0.1055 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17463 ave 17463 max 17463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.11338e+06 ave 4.11338e+06 max 4.11338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4113378 Ave neighs/atom = 1028.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -4031.7152 -4031.7152 -4181.2458 -4181.2458 289.27704 289.27704 140071.43 140071.43 -461.4025 -461.4025 4000 -4030.8624 -4030.8624 -4183.4498 -4183.4498 295.19066 295.19066 139927.32 139927.32 -164.37967 -164.37967 Loop time of 49.3977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.749 ns/day, 13.722 hours/ns, 20.244 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.916 | 48.916 | 48.916 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18138 | 0.18138 | 0.18138 | 0.0 | 0.37 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.25188 | 0.25188 | 0.25188 | 0.0 | 0.51 Other | | 0.0486 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17470 ave 17470 max 17470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.10449e+06 ave 4.10449e+06 max 4.10449e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4104486 Ave neighs/atom = 1026.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -4030.8624 -4030.8624 -4183.4498 -4183.4498 295.19066 295.19066 139927.32 139927.32 -164.37967 -164.37967 5000 -4028.0881 -4028.0881 -4184.6326 -4184.6326 302.84596 302.84596 139945.2 139945.2 -253.48678 -253.48678 Loop time of 50 on 1 procs for 1000 steps with 4000 atoms Performance: 1.728 ns/day, 13.889 hours/ns, 20.000 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.424 | 49.424 | 49.424 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20196 | 0.20196 | 0.20196 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29947 | 0.29947 | 0.29947 | 0.0 | 0.60 Other | | 0.07493 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17485 ave 17485 max 17485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.11123e+06 ave 4.11123e+06 max 4.11123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4111232 Ave neighs/atom = 1027.81 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.349736627249, Press = -123.935832187549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -4028.0881 -4028.0881 -4184.6326 -4184.6326 302.84596 302.84596 139945.2 139945.2 -253.48678 -253.48678 6000 -4033.7738 -4033.7738 -4184.4691 -4184.4691 291.53032 291.53032 139899.07 139899.07 -169.18028 -169.18028 Loop time of 50.59 on 1 procs for 1000 steps with 4000 atoms Performance: 1.708 ns/day, 14.053 hours/ns, 19.767 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.088 | 50.088 | 50.088 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20312 | 0.20312 | 0.20312 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25263 | 0.25263 | 0.25263 | 0.0 | 0.50 Other | | 0.0465 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17480 ave 17480 max 17480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.11271e+06 ave 4.11271e+06 max 4.11271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4112710 Ave neighs/atom = 1028.18 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.258048934742, Press = -3.76715792057693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -4033.7738 -4033.7738 -4184.4691 -4184.4691 291.53032 291.53032 139899.07 139899.07 -169.18028 -169.18028 7000 -4027.684 -4027.684 -4181.1672 -4181.1672 296.92377 296.92377 139857.87 139857.87 171.11054 171.11054 Loop time of 52.9568 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.710 hours/ns, 18.883 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.257 | 52.257 | 52.257 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28736 | 0.28736 | 0.28736 | 0.0 | 0.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3692 | 0.3692 | 0.3692 | 0.0 | 0.70 Other | | 0.04335 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17494 ave 17494 max 17494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.11212e+06 ave 4.11212e+06 max 4.11212e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4112116 Ave neighs/atom = 1028.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.181688577393, Press = 3.67733553161461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -4027.684 -4027.684 -4181.1672 -4181.1672 296.92377 296.92377 139857.87 139857.87 171.11054 171.11054 8000 -4034.0535 -4034.0535 -4181.7769 -4181.7769 285.78091 285.78091 139716.32 139716.32 482.64243 482.64243 Loop time of 51.9944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.662 ns/day, 14.443 hours/ns, 19.233 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.264 | 51.264 | 51.264 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34873 | 0.34873 | 0.34873 | 0.0 | 0.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35514 | 0.35514 | 0.35514 | 0.0 | 0.68 Other | | 0.0262 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17487 ave 17487 max 17487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.11605e+06 ave 4.11605e+06 max 4.11605e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4116050 Ave neighs/atom = 1029.01 Neighbor list builds = 0 Dangerous builds = 0 if "${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 139895.823949827 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0