# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.0469995588064185*${_u_distance} variable latticeconst_converted equal 4.0469995588064185*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04699955880642 Lattice spacing in x,y,z = 4.047 4.047 4.047 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.47 40.47 40.47) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.020515 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_871795249052_000-files/b'library.NAlTi' N Al Ti ./SM_871795249052_000-files/b'meam.NAlTi' Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66282.5901451204 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66282.5901451204/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66282.5901451204/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66282.5901451204/(1*1*${_u_distance}) variable V0_metal equal 66282.5901451204/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66282.5901451204*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66282.5901451204 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13286.806 -13286.806 -13428 -13428 273.15 273.15 66282.59 66282.59 2275.2967 2275.2967 1000 -13133.312 -13133.312 -13271.661 -13271.661 267.64573 267.64573 67414.46 67414.46 1785.7855 1785.7855 Loop time of 126.735 on 1 procs for 1000 steps with 4000 atoms Performance: 0.682 ns/day, 35.204 hours/ns, 7.890 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.25 | 126.25 | 126.25 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098024 | 0.098024 | 0.098024 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.3045 | 0.3045 | 0.3045 | 0.0 | 0.24 Other | | 0.07978 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172000 ave 172000 max 172000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13133.312 -13133.312 -13271.661 -13271.661 267.64573 267.64573 67414.46 67414.46 1785.7855 1785.7855 2000 -13145.179 -13145.179 -13285.285 -13285.285 271.04434 271.04434 67423.569 67423.569 599.8669 599.8669 Loop time of 116.808 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.447 hours/ns, 8.561 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.27 | 116.27 | 116.27 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11799 | 0.11799 | 0.11799 | 0.0 | 0.10 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34143 | 0.34143 | 0.34143 | 0.0 | 0.29 Other | | 0.07927 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166073 ave 166073 max 166073 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332146 ave 332146 max 332146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332146 Ave neighs/atom = 83.0365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13145.179 -13145.179 -13285.285 -13285.285 271.04434 271.04434 67423.569 67423.569 599.8669 599.8669 3000 -13141.446 -13141.446 -13282.682 -13282.682 273.22935 273.22935 67466.841 67466.841 369.18623 369.18623 Loop time of 116.938 on 1 procs for 1000 steps with 4000 atoms Performance: 0.739 ns/day, 32.483 hours/ns, 8.552 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.56 | 116.56 | 116.56 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057523 | 0.057523 | 0.057523 | 0.0 | 0.05 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.30366 | 0.30366 | 0.30366 | 0.0 | 0.26 Other | | 0.01922 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166143 ave 166143 max 166143 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332286 ave 332286 max 332286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332286 Ave neighs/atom = 83.0715 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13141.446 -13141.446 -13282.682 -13282.682 273.22935 273.22935 67466.841 67466.841 369.18623 369.18623 4000 -13139.518 -13139.518 -13280.719 -13280.719 273.16356 273.16356 67504.872 67504.872 78.860792 78.860792 Loop time of 117.144 on 1 procs for 1000 steps with 4000 atoms Performance: 0.738 ns/day, 32.540 hours/ns, 8.537 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.73 | 116.73 | 116.73 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098166 | 0.098166 | 0.098166 | 0.0 | 0.08 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.27523 | 0.27523 | 0.27523 | 0.0 | 0.23 Other | | 0.03926 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166126 ave 166126 max 166126 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332252 ave 332252 max 332252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332252 Ave neighs/atom = 83.063 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13139.518 -13139.518 -13280.719 -13280.719 273.16356 273.16356 67504.872 67504.872 78.860792 78.860792 5000 -13145.375 -13145.375 -13283.219 -13283.219 266.67016 266.67016 67455.903 67455.903 357.66639 357.66639 Loop time of 114.848 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.902 hours/ns, 8.707 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.31 | 114.31 | 114.31 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15872 | 0.15872 | 0.15872 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29575 | 0.29575 | 0.29575 | 0.0 | 0.26 Other | | 0.0795 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166020 ave 166020 max 166020 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332040 ave 332040 max 332040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332040 Ave neighs/atom = 83.01 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.435297409683, Press = -148.487769794501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13145.375 -13145.375 -13283.219 -13283.219 266.67016 266.67016 67455.903 67455.903 357.66639 357.66639 6000 -13138.002 -13138.002 -13280.686 -13280.686 276.0312 276.0312 67486.185 67486.185 272.68838 272.68838 Loop time of 105.555 on 1 procs for 1000 steps with 4000 atoms Performance: 0.819 ns/day, 29.321 hours/ns, 9.474 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.12 | 105.12 | 105.12 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098509 | 0.098509 | 0.098509 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30022 | 0.30022 | 0.30022 | 0.0 | 0.28 Other | | 0.03941 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166158 ave 166158 max 166158 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332316 ave 332316 max 332316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332316 Ave neighs/atom = 83.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.498670098274, Press = -32.6739187004101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13138.002 -13138.002 -13280.686 -13280.686 276.0312 276.0312 67486.185 67486.185 272.68838 272.68838 7000 -13144.823 -13144.823 -13285.304 -13285.304 271.7699 271.7699 67459.122 67459.122 189.99865 189.99865 Loop time of 134.538 on 1 procs for 1000 steps with 4000 atoms Performance: 0.642 ns/day, 37.372 hours/ns, 7.433 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.94 | 133.94 | 133.94 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078377 | 0.078377 | 0.078377 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47972 | 0.47972 | 0.47972 | 0.0 | 0.36 Other | | 0.0395 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166019 ave 166019 max 166019 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332038 ave 332038 max 332038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332038 Ave neighs/atom = 83.0095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.080996344589, Press = -24.2254774735492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13144.823 -13144.823 -13285.304 -13285.304 271.7699 271.7699 67459.122 67459.122 189.99865 189.99865 8000 -13141.525 -13141.525 -13280.096 -13280.096 268.07662 268.07662 67513.625 67513.625 -16.249116 -16.249116 Loop time of 138.128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.369 hours/ns, 7.240 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.43 | 137.43 | 137.43 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12029 | 0.12029 | 0.12029 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.53887 | 0.53887 | 0.53887 | 0.0 | 0.39 Other | | 0.04011 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166130 ave 166130 max 166130 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332260 ave 332260 max 332260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332260 Ave neighs/atom = 83.065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.810615706633, Press = -12.1633928178686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13141.525 -13141.525 -13280.096 -13280.096 268.07662 268.07662 67513.625 67513.625 -16.249116 -16.249116 9000 -13141.72 -13141.72 -13282.395 -13282.395 272.14438 272.14438 67540.831 67540.831 -471.79018 -471.79018 Loop time of 136.799 on 1 procs for 1000 steps with 4000 atoms Performance: 0.632 ns/day, 38.000 hours/ns, 7.310 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.17 | 136.17 | 136.17 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11883 | 0.11883 | 0.11883 | 0.0 | 0.09 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4515 | 0.4515 | 0.4515 | 0.0 | 0.33 Other | | 0.05971 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166020 ave 166020 max 166020 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332040 ave 332040 max 332040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332040 Ave neighs/atom = 83.01 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.124333640008, Press = -8.00536607326288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13141.72 -13141.72 -13282.395 -13282.395 272.14438 272.14438 67540.831 67540.831 -471.79018 -471.79018 10000 -13137.147 -13137.147 -13282.678 -13282.678 281.53958 281.53958 67565.273 67565.273 -680.12986 -680.12986 Loop time of 141.327 on 1 procs for 1000 steps with 4000 atoms Performance: 0.611 ns/day, 39.257 hours/ns, 7.076 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.79 | 140.79 | 140.79 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078842 | 0.078842 | 0.078842 | 0.0 | 0.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4019 | 0.4019 | 0.4019 | 0.0 | 0.28 Other | | 0.05968 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165974 ave 165974 max 165974 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331948 ave 331948 max 331948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331948 Ave neighs/atom = 82.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.308527444119, Press = -4.39226586117905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13137.147 -13137.147 -13282.678 -13282.678 281.53958 281.53958 67565.273 67565.273 -680.12986 -680.12986 11000 -13141.028 -13141.028 -13282.8 -13282.8 274.26756 274.26756 67520.16 67520.16 -213.54476 -213.54476 Loop time of 140.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.616 ns/day, 38.936 hours/ns, 7.134 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.53 | 139.53 | 139.53 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17969 | 0.17969 | 0.17969 | 0.0 | 0.13 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.44178 | 0.44178 | 0.44178 | 0.0 | 0.32 Other | | 0.01972 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165880 ave 165880 max 165880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331760 ave 331760 max 331760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331760 Ave neighs/atom = 82.94 Neighbor list builds = 0 Dangerous builds = 0 if "${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 67494.5083579783 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0