# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.083469396829612*${_u_distance} variable latticeconst_converted equal 6.083469396829612*1 lattice fcc ${latticeconst_converted} lattice fcc 6.08346939682961 Lattice spacing in x,y,z = 6.08347 6.08347 6.08347 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (60.8347 60.8347 60.8347) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00045085 secs variable mass_converted equal 87.62*${_u_mass} variable mass_converted equal 87.62*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Sr__MO_964297938209_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) pair_coeff * * Sr mass 1 ${mass_converted} mass 1 87.62 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 225140.684924316 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 225140.684924316/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 225140.684924316/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 225140.684924316/(1*1*${_u_distance}) variable V0_metal equal 225140.684924316/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 225140.684924316*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 225140.684924316 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 17.4319 ghost atom cutoff = 17.4319 binsize = 8.71595, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 17.4319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6666.2194 -6666.2194 -6838.4284 -6838.4284 333.15 333.15 225140.68 225140.68 816.99866 816.99866 1000 -6472.3262 -6472.3262 -6646.9355 -6646.9355 337.79337 337.79337 230648.35 230648.35 65.806976 65.806976 Loop time of 42.4573 on 1 procs for 1000 steps with 4000 atoms Performance: 2.035 ns/day, 11.794 hours/ns, 23.553 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.725 | 41.725 | 41.725 | 0.0 | 98.27 Neigh | 0.38477 | 0.38477 | 0.38477 | 0.0 | 0.91 Comm | 0.1118 | 0.1118 | 0.1118 | 0.0 | 0.26 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.21484 | 0.21484 | 0.21484 | 0.0 | 0.51 Other | | 0.02134 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51007e+06 ave 1.51007e+06 max 1.51007e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510068 Ave neighs/atom = 377.517 Neighbor list builds = 7 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6472.3262 -6472.3262 -6646.9355 -6646.9355 337.79337 337.79337 230648.35 230648.35 65.806976 65.806976 2000 -6480.5553 -6480.5553 -6658.2784 -6658.2784 343.81735 343.81735 230861.73 230861.73 -162.01517 -162.01517 Loop time of 42.1898 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.719 hours/ns, 23.702 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.494 | 41.494 | 41.494 | 0.0 | 98.35 Neigh | 0.32407 | 0.32407 | 0.32407 | 0.0 | 0.77 Comm | 0.066736 | 0.066736 | 0.066736 | 0.0 | 0.16 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.26365 | 0.26365 | 0.26365 | 0.0 | 0.62 Other | | 0.04113 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50873e+06 ave 1.50873e+06 max 1.50873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508728 Ave neighs/atom = 377.182 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6480.5553 -6480.5553 -6658.2784 -6658.2784 343.81735 343.81735 230861.73 230861.73 -162.01517 -162.01517 3000 -6489.2674 -6489.2674 -6664.6066 -6664.6066 339.20552 339.20552 230500.93 230500.93 -45.916363 -45.916363 Loop time of 43.61 on 1 procs for 1000 steps with 4000 atoms Performance: 1.981 ns/day, 12.114 hours/ns, 22.931 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.021 | 43.021 | 43.021 | 0.0 | 98.65 Neigh | 0.26611 | 0.26611 | 0.26611 | 0.0 | 0.61 Comm | 0.0868 | 0.0868 | 0.0868 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21473 | 0.21473 | 0.21473 | 0.0 | 0.49 Other | | 0.02124 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50883e+06 ave 1.50883e+06 max 1.50883e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508830 Ave neighs/atom = 377.207 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6489.2674 -6489.2674 -6664.6066 -6664.6066 339.20552 339.20552 230500.93 230500.93 -45.916363 -45.916363 4000 -6497.5196 -6497.5196 -6664.8424 -6664.8424 323.69716 323.69716 230040.42 230040.42 125.72955 125.72955 Loop time of 43.2906 on 1 procs for 1000 steps with 4000 atoms Performance: 1.996 ns/day, 12.025 hours/ns, 23.100 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.752 | 42.752 | 42.752 | 0.0 | 98.76 Neigh | 0.22367 | 0.22367 | 0.22367 | 0.0 | 0.52 Comm | 0.067253 | 0.067253 | 0.067253 | 0.0 | 0.16 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.20664 | 0.20664 | 0.20664 | 0.0 | 0.48 Other | | 0.04131 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50819e+06 ave 1.50819e+06 max 1.50819e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508190 Ave neighs/atom = 377.048 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6497.5196 -6497.5196 -6664.8424 -6664.8424 323.69716 323.69716 230040.42 230040.42 125.72955 125.72955 5000 -6480.9363 -6480.9363 -6656.4461 -6656.4461 339.53565 339.53565 230581.52 230581.52 1.0046553 1.0046553 Loop time of 43.8324 on 1 procs for 1000 steps with 4000 atoms Performance: 1.971 ns/day, 12.176 hours/ns, 22.814 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.275 | 43.275 | 43.275 | 0.0 | 98.73 Neigh | 0.27532 | 0.27532 | 0.27532 | 0.0 | 0.63 Comm | 0.066733 | 0.066733 | 0.066733 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17466 | 0.17466 | 0.17466 | 0.0 | 0.40 Other | | 0.0411 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50839e+06 ave 1.50839e+06 max 1.50839e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508392 Ave neighs/atom = 377.098 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 341.491566182655, Press = 61.5704695171923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6480.9363 -6480.9363 -6656.4461 -6656.4461 339.53565 339.53565 230581.52 230581.52 1.0046553 1.0046553 6000 -6496.5995 -6496.5995 -6664.3674 -6664.3674 324.55834 324.55834 230704.91 230704.91 -186.92457 -186.92457 Loop time of 43.4368 on 1 procs for 1000 steps with 4000 atoms Performance: 1.989 ns/day, 12.066 hours/ns, 23.022 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.83 | 42.83 | 42.83 | 0.0 | 98.60 Neigh | 0.29475 | 0.29475 | 0.29475 | 0.0 | 0.68 Comm | 0.0985 | 0.0985 | 0.0985 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17998 | 0.17998 | 0.17998 | 0.0 | 0.41 Other | | 0.03385 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51073e+06 ave 1.51073e+06 max 1.51073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510734 Ave neighs/atom = 377.683 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.74863012957, Press = 2.46768066851859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6496.5995 -6496.5995 -6664.3674 -6664.3674 324.55834 324.55834 230704.91 230704.91 -186.92457 -186.92457 7000 -6481.46 -6481.46 -6654.4165 -6654.4165 334.59612 334.59612 230765.08 230765.08 -77.233711 -77.233711 Loop time of 42.7688 on 1 procs for 1000 steps with 4000 atoms Performance: 2.020 ns/day, 11.880 hours/ns, 23.382 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.176 | 42.176 | 42.176 | 0.0 | 98.61 Neigh | 0.26452 | 0.26452 | 0.26452 | 0.0 | 0.62 Comm | 0.12744 | 0.12744 | 0.12744 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17919 | 0.17919 | 0.17919 | 0.0 | 0.42 Other | | 0.02136 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50745e+06 ave 1.50745e+06 max 1.50745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507450 Ave neighs/atom = 376.863 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.064968411858, Press = -6.33516952186368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6481.46 -6481.46 -6654.4165 -6654.4165 334.59612 334.59612 230765.08 230765.08 -77.233711 -77.233711 8000 -6490.0708 -6490.0708 -6660.9769 -6660.9769 330.62953 330.62953 229782.65 229782.65 309.50977 309.50977 Loop time of 42.7459 on 1 procs for 1000 steps with 4000 atoms Performance: 2.021 ns/day, 11.874 hours/ns, 23.394 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.038 | 42.038 | 42.038 | 0.0 | 98.34 Neigh | 0.3601 | 0.3601 | 0.3601 | 0.0 | 0.84 Comm | 0.10749 | 0.10749 | 0.10749 | 0.0 | 0.25 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.19871 | 0.19871 | 0.19871 | 0.0 | 0.46 Other | | 0.04115 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50846e+06 ave 1.50846e+06 max 1.50846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508460 Ave neighs/atom = 377.115 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.406762492068, Press = -0.499500523269307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6490.0708 -6490.0708 -6660.9769 -6660.9769 330.62953 330.62953 229782.65 229782.65 309.50977 309.50977 9000 -6485.3331 -6485.3331 -6659.5948 -6659.5948 337.12109 337.12109 230466.32 230466.32 6.9757717 6.9757717 Loop time of 43.3185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.995 ns/day, 12.033 hours/ns, 23.085 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.742 | 42.742 | 42.742 | 0.0 | 98.67 Neigh | 0.22611 | 0.22611 | 0.22611 | 0.0 | 0.52 Comm | 0.087015 | 0.087015 | 0.087015 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23976 | 0.23976 | 0.23976 | 0.0 | 0.55 Other | | 0.0232 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50951e+06 ave 1.50951e+06 max 1.50951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509512 Ave neighs/atom = 377.378 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.482179800058, Press = 2.56690277907531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6485.3331 -6485.3331 -6659.5948 -6659.5948 337.12109 337.12109 230466.32 230466.32 6.9757717 6.9757717 10000 -6490.6402 -6490.6402 -6659.8496 -6659.8496 327.34701 327.34701 230686.59 230686.59 -125.35069 -125.35069 Loop time of 42.7638 on 1 procs for 1000 steps with 4000 atoms Performance: 2.020 ns/day, 11.879 hours/ns, 23.384 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.16 | 42.16 | 42.16 | 0.0 | 98.59 Neigh | 0.26564 | 0.26564 | 0.26564 | 0.0 | 0.62 Comm | 0.067258 | 0.067258 | 0.067258 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.20938 | 0.20938 | 0.20938 | 0.0 | 0.49 Other | | 0.06112 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50811e+06 ave 1.50811e+06 max 1.50811e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508110 Ave neighs/atom = 377.027 Neighbor list builds = 6 Dangerous builds = 0 if "${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 230473.654090436 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0