# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.732946127653122*${_u_distance} variable latticeconst_converted equal 4.732946127653122*1 lattice bcc ${latticeconst_converted} lattice bcc 4.73294612765312 Lattice spacing in x,y,z = 4.73295 4.73295 4.73295 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (47.3295 47.3295 47.3295) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000271082 secs variable mass_converted equal 137.327*${_u_mass} variable mass_converted equal 137.327*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Ba mass 1 ${mass_converted} mass 1 137.327 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 106021.680448174 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 106021.680448174/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 106021.680448174/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 106021.680448174/(1*1*${_u_distance}) variable V0_metal equal 106021.680448174/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 106021.680448174*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 106021.680448174 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 5 5 5 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) = 9.057 | 9.057 | 9.057 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -30166.854 -30166.854 -30247.769 -30247.769 313.15 313.15 106021.68 106021.68 815.17486 815.17486 1000 -30382.563 -30382.563 -30504.964 -30504.964 473.70406 473.70406 105809.94 105809.94 -1625.5661 -1625.5661 Loop time of 14.463 on 1 procs for 1000 steps with 2000 atoms Performance: 5.974 ns/day, 4.018 hours/ns, 69.142 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.096 | 14.096 | 14.096 | 0.0 | 97.46 Neigh | 0.11228 | 0.11228 | 0.11228 | 0.0 | 0.78 Comm | 0.12058 | 0.12058 | 0.12058 | 0.0 | 0.83 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.11988 | 0.11988 | 0.11988 | 0.0 | 0.83 Other | | 0.01449 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10707 ave 10707 max 10707 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: 1.36125e+06 ave 1.36125e+06 max 1.36125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1361248 Ave neighs/atom = 680.624 Neighbor list builds = 2 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.06 | 9.06 | 9.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -30382.563 -30382.563 -30504.964 -30504.964 473.70406 473.70406 105809.94 105809.94 -1625.5661 -1625.5661 2000 -30666.998 -30666.998 -30750.814 -30750.814 324.37402 324.37402 105309.35 105309.35 1194.3861 1194.3861 Loop time of 19.3352 on 1 procs for 1000 steps with 2000 atoms Performance: 4.469 ns/day, 5.371 hours/ns, 51.719 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.732 | 18.732 | 18.732 | 0.0 | 96.88 Neigh | 0.3248 | 0.3248 | 0.3248 | 0.0 | 1.68 Comm | 0.063042 | 0.063042 | 0.063042 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.18022 | 0.18022 | 0.18022 | 0.0 | 0.93 Other | | 0.03466 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10971 ave 10971 max 10971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36881e+06 ave 1.36881e+06 max 1.36881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368808 Ave neighs/atom = 684.404 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -30666.998 -30666.998 -30750.814 -30750.814 324.37402 324.37402 105309.35 105309.35 1194.3861 1194.3861 3000 -30696.782 -30696.782 -30765.418 -30765.418 265.62719 265.62719 105293.53 105293.53 213.10964 213.10964 Loop time of 17.9165 on 1 procs for 1000 steps with 2000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.814 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.532 | 17.532 | 17.532 | 0.0 | 97.85 Neigh | 0.049327 | 0.049327 | 0.049327 | 0.0 | 0.28 Comm | 0.14129 | 0.14129 | 0.14129 | 0.0 | 0.79 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15931 | 0.15931 | 0.15931 | 0.0 | 0.89 Other | | 0.03467 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10985 ave 10985 max 10985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37032e+06 ave 1.37032e+06 max 1.37032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370324 Ave neighs/atom = 685.162 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -30696.782 -30696.782 -30765.418 -30765.418 265.62719 265.62719 105293.53 105293.53 213.10964 213.10964 4000 -30730.278 -30730.278 -30831.927 -30831.927 393.39113 393.39113 105185.19 105185.19 -979.26093 -979.26093 Loop time of 17.8416 on 1 procs for 1000 steps with 2000 atoms Performance: 4.843 ns/day, 4.956 hours/ns, 56.049 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.389 | 17.389 | 17.389 | 0.0 | 97.46 Neigh | 0.076188 | 0.076188 | 0.076188 | 0.0 | 0.43 Comm | 0.18158 | 0.18158 | 0.18158 | 0.0 | 1.02 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15998 | 0.15998 | 0.15998 | 0.0 | 0.90 Other | | 0.03459 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10974 ave 10974 max 10974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37089e+06 ave 1.37089e+06 max 1.37089e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370890 Ave neighs/atom = 685.445 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -30730.278 -30730.278 -30831.927 -30831.927 393.39113 393.39113 105185.19 105185.19 -979.26093 -979.26093 5000 -30761.415 -30761.415 -30847.247 -30847.247 332.17842 332.17842 105143.55 105143.55 -569.46981 -569.46981 Loop time of 18.7777 on 1 procs for 1000 steps with 2000 atoms Performance: 4.601 ns/day, 5.216 hours/ns, 53.255 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.441 | 18.441 | 18.441 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14184 | 0.14184 | 0.14184 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16025 | 0.16025 | 0.16025 | 0.0 | 0.85 Other | | 0.03459 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11020 ave 11020 max 11020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36976e+06 ave 1.36976e+06 max 1.36976e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369762 Ave neighs/atom = 684.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 300.278486305101, Press = 134.408060912855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -30761.415 -30761.415 -30847.247 -30847.247 332.17842 332.17842 105143.55 105143.55 -569.46981 -569.46981 6000 -30755.443 -30755.443 -30841.997 -30841.997 334.97466 334.97466 105072.57 105072.57 2582.3433 2582.3433 Loop time of 18.7375 on 1 procs for 1000 steps with 2000 atoms Performance: 4.611 ns/day, 5.205 hours/ns, 53.369 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.427 | 18.427 | 18.427 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13225 | 0.13225 | 0.13225 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10318 | 0.10318 | 0.10318 | 0.0 | 0.55 Other | | 0.07467 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11059 ave 11059 max 11059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.369e+06 ave 1.369e+06 max 1.369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369000 Ave neighs/atom = 684.5 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.999105999048, Press = 18.9071599016835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.063 | 9.063 | 9.063 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -30755.443 -30755.443 -30841.997 -30841.997 334.97466 334.97466 105072.57 105072.57 2582.3433 2582.3433 7000 -30759.664 -30759.664 -30842.969 -30842.969 322.3969 322.3969 105112.72 105112.72 1108.031 1108.031 Loop time of 17.8389 on 1 procs for 1000 steps with 2000 atoms Performance: 4.843 ns/day, 4.955 hours/ns, 56.057 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.499 | 17.499 | 17.499 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10202 | 0.10202 | 0.10202 | 0.0 | 0.57 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22294 | 0.22294 | 0.22294 | 0.0 | 1.25 Other | | 0.01474 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11076 ave 11076 max 11076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36986e+06 ave 1.36986e+06 max 1.36986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369858 Ave neighs/atom = 684.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.00075427249, Press = -0.919647972349714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.063 | 9.063 | 9.063 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -30759.664 -30759.664 -30842.969 -30842.969 322.3969 322.3969 105112.72 105112.72 1108.031 1108.031 8000 -30755.366 -30755.366 -30842.96 -30842.96 338.99773 338.99773 105178.11 105178.11 -1360.8565 -1360.8565 Loop time of 18.3614 on 1 procs for 1000 steps with 2000 atoms Performance: 4.706 ns/day, 5.100 hours/ns, 54.462 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.022 | 18.022 | 18.022 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12157 | 0.12157 | 0.12157 | 0.0 | 0.66 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20323 | 0.20323 | 0.20323 | 0.0 | 1.11 Other | | 0.01455 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11073 ave 11073 max 11073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36927e+06 ave 1.36927e+06 max 1.36927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369270 Ave neighs/atom = 684.635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.19792839011, Press = 2.20452150667612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.063 | 9.063 | 9.063 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -30755.366 -30755.366 -30842.96 -30842.96 338.99773 338.99773 105178.11 105178.11 -1360.8565 -1360.8565 9000 -30760.871 -30760.871 -30842.104 -30842.104 314.38039 314.38039 105165.5 105165.5 -717.61031 -717.61031 Loop time of 18.5722 on 1 procs for 1000 steps with 2000 atoms Performance: 4.652 ns/day, 5.159 hours/ns, 53.844 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.211 | 18.211 | 18.211 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16243 | 0.16243 | 0.16243 | 0.0 | 0.87 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18357 | 0.18357 | 0.18357 | 0.0 | 0.99 Other | | 0.0148 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11046 ave 11046 max 11046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36803e+06 ave 1.36803e+06 max 1.36803e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368034 Ave neighs/atom = 684.017 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.201199959772, Press = 3.18183691658879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.063 | 9.063 | 9.063 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -30760.871 -30760.871 -30842.104 -30842.104 314.38039 314.38039 105165.5 105165.5 -717.61031 -717.61031 10000 -30760.773 -30760.773 -30839.899 -30839.899 306.22514 306.22514 105094.48 105094.48 1769.4076 1769.4076 Loop time of 17.385 on 1 procs for 1000 steps with 2000 atoms Performance: 4.970 ns/day, 4.829 hours/ns, 57.521 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.077 | 17.077 | 17.077 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14267 | 0.14267 | 0.14267 | 0.0 | 0.82 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15078 | 0.15078 | 0.15078 | 0.0 | 0.87 Other | | 0.01472 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11045 ave 11045 max 11045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3693e+06 ave 1.3693e+06 max 1.3693e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369298 Ave neighs/atom = 684.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.165559218466, Press = -0.229623047713497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.063 | 9.063 | 9.063 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -30760.773 -30760.773 -30839.899 -30839.899 306.22514 306.22514 105094.48 105094.48 1769.4076 1769.4076 11000 -30761.148 -30761.148 -30842.794 -30842.794 315.97907 315.97907 105162.73 105162.73 -810.53732 -810.53732 Loop time of 17.5664 on 1 procs for 1000 steps with 2000 atoms Performance: 4.918 ns/day, 4.880 hours/ns, 56.927 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.319 | 17.319 | 17.319 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081158 | 0.081158 | 0.081158 | 0.0 | 0.46 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.10187 | 0.10187 | 0.10187 | 0.0 | 0.58 Other | | 0.06427 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11068 ave 11068 max 11068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36932e+06 ave 1.36932e+06 max 1.36932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369324 Ave neighs/atom = 684.662 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.204774556904, Press = -2.09412036996261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.063 | 9.063 | 9.063 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -30761.148 -30761.148 -30842.794 -30842.794 315.97907 315.97907 105162.73 105162.73 -810.53732 -810.53732 12000 -30761.901 -30761.901 -30840.663 -30840.663 304.81917 304.81917 105148.25 105148.25 32.646829 32.646829 Loop time of 14.9505 on 1 procs for 1000 steps with 2000 atoms Performance: 5.779 ns/day, 4.153 hours/ns, 66.887 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.713 | 14.713 | 14.713 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080912 | 0.080912 | 0.080912 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1223 | 0.1223 | 0.1223 | 0.0 | 0.82 Other | | 0.03438 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11054 ave 11054 max 11054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36828e+06 ave 1.36828e+06 max 1.36828e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368284 Ave neighs/atom = 684.142 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 105143.796949761 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0