# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.742339283227921*${_u_distance} variable latticeconst_converted equal 3.742339283227921*1 lattice bcc ${latticeconst_converted} lattice bcc 3.74233928322792 Lattice spacing in x,y,z = 3.74234 3.74234 3.74234 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (37.4234 37.4234 37.4234) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000288963 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 52411.848285638 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 52411.848285638/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 52411.848285638/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 52411.848285638/(1*1*${_u_distance}) variable V0_metal equal 52411.848285638/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 52411.848285638*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 52411.848285638 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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) = 17.04 | 17.04 | 17.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -63647.989 -63647.989 -63734.072 -63734.072 333.15 333.15 52411.848 52411.848 1754.0549 1754.0549 1000 -64668.758 -64668.758 -64805.321 -64805.321 528.51053 528.51053 52066.461 52066.461 1243.1922 1243.1922 Loop time of 20.7487 on 1 procs for 1000 steps with 2000 atoms Performance: 4.164 ns/day, 5.764 hours/ns, 48.196 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.155 | 20.155 | 20.155 | 0.0 | 97.14 Neigh | 0.23951 | 0.23951 | 0.23951 | 0.0 | 1.15 Comm | 0.14846 | 0.14846 | 0.14846 | 0.0 | 0.72 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16755 | 0.16755 | 0.16755 | 0.0 | 0.81 Other | | 0.03768 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16470 ave 16470 max 16470 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: 2.78348e+06 ave 2.78348e+06 max 2.78348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2783484 Ave neighs/atom = 1391.74 Neighbor list builds = 3 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -64668.758 -64668.758 -64805.321 -64805.321 528.51053 528.51053 52066.461 52066.461 1243.1922 1243.1922 2000 -64878.628 -64878.628 -64971.025 -64971.025 357.58801 357.58801 51986.245 51986.245 -2539.585 -2539.585 Loop time of 25.068 on 1 procs for 1000 steps with 2000 atoms Performance: 3.447 ns/day, 6.963 hours/ns, 39.892 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.634 | 24.634 | 24.634 | 0.0 | 98.27 Neigh | 0.11837 | 0.11837 | 0.11837 | 0.0 | 0.47 Comm | 0.17028 | 0.17028 | 0.17028 | 0.0 | 0.68 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.10742 | 0.10742 | 0.10742 | 0.0 | 0.43 Other | | 0.03799 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16527 ave 16527 max 16527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78907e+06 ave 2.78907e+06 max 2.78907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789068 Ave neighs/atom = 1394.53 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -64878.628 -64878.628 -64971.025 -64971.025 357.58801 357.58801 51986.245 51986.245 -2539.585 -2539.585 3000 -64881.141 -64881.141 -64967.855 -64967.855 335.59112 335.59112 51966.384 51966.384 4032.9118 4032.9118 Loop time of 25.1959 on 1 procs for 1000 steps with 2000 atoms Performance: 3.429 ns/day, 6.999 hours/ns, 39.689 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.856 | 24.856 | 24.856 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15318 | 0.15318 | 0.15318 | 0.0 | 0.61 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.14807 | 0.14807 | 0.14807 | 0.0 | 0.59 Other | | 0.03808 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79075e+06 ave 2.79075e+06 max 2.79075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790754 Ave neighs/atom = 1395.38 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -64881.141 -64881.141 -64967.855 -64967.855 335.59112 335.59112 51966.384 51966.384 4032.9118 4032.9118 4000 -64882.678 -64882.678 -64974.077 -64974.077 353.72278 353.72278 51983.292 51983.292 -2743.5594 -2743.5594 Loop time of 28.2975 on 1 procs for 1000 steps with 2000 atoms Performance: 3.053 ns/day, 7.860 hours/ns, 35.339 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.928 | 27.928 | 27.928 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18285 | 0.18285 | 0.18285 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16818 | 0.16818 | 0.16818 | 0.0 | 0.59 Other | | 0.01855 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79193e+06 ave 2.79193e+06 max 2.79193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791932 Ave neighs/atom = 1395.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -64882.678 -64882.678 -64974.077 -64974.077 353.72278 353.72278 51983.292 51983.292 -2743.5594 -2743.5594 5000 -64885.489 -64885.489 -64970.584 -64970.584 329.32601 329.32601 51980.63 51980.63 217.62832 217.62832 Loop time of 30.2746 on 1 procs for 1000 steps with 2000 atoms Performance: 2.854 ns/day, 8.410 hours/ns, 33.031 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.833 | 29.833 | 29.833 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17333 | 0.17333 | 0.17333 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22997 | 0.22997 | 0.22997 | 0.0 | 0.76 Other | | 0.03874 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79129e+06 ave 2.79129e+06 max 2.79129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791288 Ave neighs/atom = 1395.64 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 343.109863326247, Press = -456.574762524513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -64885.489 -64885.489 -64970.584 -64970.584 329.32601 329.32601 51980.63 51980.63 217.62832 217.62832 6000 -64902.068 -64902.068 -64978.959 -64978.959 297.57622 297.57622 51964.738 51964.738 1736.4742 1736.4742 Loop time of 33.9782 on 1 procs for 1000 steps with 2000 atoms Performance: 2.543 ns/day, 9.438 hours/ns, 29.431 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.579 | 33.579 | 33.579 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19301 | 0.19301 | 0.19301 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16781 | 0.16781 | 0.16781 | 0.0 | 0.49 Other | | 0.03859 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79106e+06 ave 2.79106e+06 max 2.79106e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791062 Ave neighs/atom = 1395.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.721451597636, Press = 17.2269489988989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -64902.068 -64902.068 -64978.959 -64978.959 297.57622 297.57622 51964.738 51964.738 1736.4742 1736.4742 7000 -64886.649 -64886.649 -64973.274 -64973.274 335.24821 335.24821 52006.094 52006.094 -9678.0725 -9678.0725 Loop time of 36.1218 on 1 procs for 1000 steps with 2000 atoms Performance: 2.392 ns/day, 10.034 hours/ns, 27.684 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.489 | 35.489 | 35.489 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2406 | 0.2406 | 0.2406 | 0.0 | 0.67 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24609 | 0.24609 | 0.24609 | 0.0 | 0.68 Other | | 0.1465 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7906e+06 ave 2.7906e+06 max 2.7906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790600 Ave neighs/atom = 1395.3 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.253277661223, Press = -52.8437005084158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -64886.649 -64886.649 -64973.274 -64973.274 335.24821 335.24821 52006.094 52006.094 -9678.0725 -9678.0725 8000 -64892.712 -64892.712 -64976.6 -64976.6 324.65404 324.65404 51946.197 51946.197 8705.4666 8705.4666 Loop time of 34.6414 on 1 procs for 1000 steps with 2000 atoms Performance: 2.494 ns/day, 9.623 hours/ns, 28.867 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.145 | 34.145 | 34.145 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25388 | 0.25388 | 0.25388 | 0.0 | 0.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22357 | 0.22357 | 0.22357 | 0.0 | 0.65 Other | | 0.01845 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16516 ave 16516 max 16516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78885e+06 ave 2.78885e+06 max 2.78885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2788852 Ave neighs/atom = 1394.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 51974.797540995 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0