# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.029999911785126*${_u_distance} variable latticeconst_converted equal 3.029999911785126*1 lattice bcc ${latticeconst_converted} lattice bcc 3.02999991178513 Lattice spacing in x,y,z = 3.03 3.03 3.03 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (30.3 30.3 30.3) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.0102749 secs variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_HanZepedaAckland_2003_V__MO_411020944797_000 pair_coeff * * V mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 27818.1245703244 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27818.1245703244/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27818.1245703244/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 27818.1245703244/(1*1*${_u_distance}) variable V0_metal equal 27818.1245703244/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 27818.1245703244*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 27818.1245703244 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5.939 ghost atom cutoff = 5.939 binsize = 2.9695, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.939 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10529.421 -10529.421 -10600 -10600 273.15 273.15 27818.125 27818.125 2710.032 2710.032 1000 -10464.937 -10464.937 -10536.223 -10536.223 275.88441 275.88441 28190.289 28190.289 -150.75191 -150.75191 Loop time of 5.51255 on 1 procs for 1000 steps with 2000 atoms Performance: 15.673 ns/day, 1.531 hours/ns, 181.404 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1508 | 5.1508 | 5.1508 | 0.0 | 93.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07358 | 0.07358 | 0.07358 | 0.0 | 1.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26065 | 0.26065 | 0.26065 | 0.0 | 4.73 Other | | 0.02754 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10464.937 -10464.937 -10536.223 -10536.223 275.88441 275.88441 28190.289 28190.289 -150.75191 -150.75191 2000 -10459.594 -10459.594 -10531.646 -10531.646 278.84929 278.84929 28211.087 28211.087 324.63282 324.63282 Loop time of 6.53368 on 1 procs for 1000 steps with 2000 atoms Performance: 13.224 ns/day, 1.815 hours/ns, 153.053 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1479 | 6.1479 | 6.1479 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038912 | 0.038912 | 0.038912 | 0.0 | 0.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33641 | 0.33641 | 0.33641 | 0.0 | 5.15 Other | | 0.01045 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116774 ave 116774 max 116774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116774 Ave neighs/atom = 58.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10459.594 -10459.594 -10531.646 -10531.646 278.84929 278.84929 28211.087 28211.087 324.63282 324.63282 3000 -10464.971 -10464.971 -10535.329 -10535.329 272.29152 272.29152 28225.031 28225.031 -1566.7573 -1566.7573 Loop time of 6.50121 on 1 procs for 1000 steps with 2000 atoms Performance: 13.290 ns/day, 1.806 hours/ns, 153.818 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1586 | 6.1586 | 6.1586 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06323 | 0.06323 | 0.06323 | 0.0 | 0.97 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.269 | 0.269 | 0.269 | 0.0 | 4.14 Other | | 0.01033 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968 ave 2968 max 2968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116840 ave 116840 max 116840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116840 Ave neighs/atom = 58.42 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10464.971 -10464.971 -10535.329 -10535.329 272.29152 272.29152 28225.031 28225.031 -1566.7573 -1566.7573 4000 -10460.776 -10460.776 -10532.685 -10532.685 278.29366 278.29366 28208.627 28208.627 229.0426 229.0426 Loop time of 6.44382 on 1 procs for 1000 steps with 2000 atoms Performance: 13.408 ns/day, 1.790 hours/ns, 155.187 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0525 | 6.0525 | 6.0525 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1181 | 0.1181 | 0.1181 | 0.0 | 1.83 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.22606 | 0.22606 | 0.22606 | 0.0 | 3.51 Other | | 0.04712 | | | 0.73 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116786 ave 116786 max 116786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116786 Ave neighs/atom = 58.393 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10460.776 -10460.776 -10532.685 -10532.685 278.29366 278.29366 28208.627 28208.627 229.0426 229.0426 5000 -10462.429 -10462.429 -10533.198 -10533.198 273.88018 273.88018 28224.593 28224.593 -1133.5299 -1133.5299 Loop time of 6.41988 on 1 procs for 1000 steps with 2000 atoms Performance: 13.458 ns/day, 1.783 hours/ns, 155.766 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.05 | 6.05 | 6.05 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028666 | 0.028666 | 0.028666 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29079 | 0.29079 | 0.29079 | 0.0 | 4.53 Other | | 0.05035 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116764 ave 116764 max 116764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116764 Ave neighs/atom = 58.382 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.368621358375, Press = 215.528496828058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10462.429 -10462.429 -10533.198 -10533.198 273.88018 273.88018 28224.593 28224.593 -1133.5299 -1133.5299 6000 -10466.051 -10466.051 -10533.586 -10533.586 261.36887 261.36887 28209.982 28209.982 -724.0305 -724.0305 Loop time of 6.52144 on 1 procs for 1000 steps with 2000 atoms Performance: 13.249 ns/day, 1.812 hours/ns, 153.340 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0669 | 6.0669 | 6.0669 | 0.0 | 93.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040448 | 0.040448 | 0.040448 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.36364 | 0.36364 | 0.36364 | 0.0 | 5.58 Other | | 0.05042 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116722 ave 116722 max 116722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116722 Ave neighs/atom = 58.361 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.510098425393, Press = -41.2555692565626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10466.051 -10466.051 -10533.586 -10533.586 261.36887 261.36887 28209.982 28209.982 -724.0305 -724.0305 7000 -10461.188 -10461.188 -10530.974 -10530.974 270.08195 270.08195 28212.187 28212.187 485.28609 485.28609 Loop time of 6.38042 on 1 procs for 1000 steps with 2000 atoms Performance: 13.541 ns/day, 1.772 hours/ns, 156.729 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0432 | 6.0432 | 6.0432 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14768 | 0.14768 | 0.14768 | 0.0 | 2.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17911 | 0.17911 | 0.17911 | 0.0 | 2.81 Other | | 0.01039 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116782 ave 116782 max 116782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116782 Ave neighs/atom = 58.391 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.73289886333, Press = 5.56847493432941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10461.188 -10461.188 -10530.974 -10530.974 270.08195 270.08195 28212.187 28212.187 485.28609 485.28609 8000 -10464.793 -10464.793 -10533.398 -10533.398 265.50527 265.50527 28203.607 28203.607 -106.81709 -106.81709 Loop time of 6.19173 on 1 procs for 1000 steps with 2000 atoms Performance: 13.954 ns/day, 1.720 hours/ns, 161.506 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8647 | 5.8647 | 5.8647 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018529 | 0.018529 | 0.018529 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27836 | 0.27836 | 0.27836 | 0.0 | 4.50 Other | | 0.03016 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116862 ave 116862 max 116862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116862 Ave neighs/atom = 58.431 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.144715244367, Press = -4.04029381562267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10464.793 -10464.793 -10533.398 -10533.398 265.50527 265.50527 28203.607 28203.607 -106.81709 -106.81709 9000 -10462.308 -10462.308 -10532.621 -10532.621 272.11746 272.11746 28199.469 28199.469 278.40838 278.40838 Loop time of 6.34333 on 1 procs for 1000 steps with 2000 atoms Performance: 13.621 ns/day, 1.762 hours/ns, 157.646 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0438 | 6.0438 | 6.0438 | 0.0 | 95.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064878 | 0.064878 | 0.064878 | 0.0 | 1.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22444 | 0.22444 | 0.22444 | 0.0 | 3.54 Other | | 0.01022 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116832 ave 116832 max 116832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116832 Ave neighs/atom = 58.416 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.719207928574, Press = -7.66122404639921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10462.308 -10462.308 -10532.621 -10532.621 272.11746 272.11746 28199.469 28199.469 278.40838 278.40838 10000 -10463.443 -10463.443 -10532.738 -10532.738 268.17971 268.17971 28214.173 28214.173 -320.84309 -320.84309 Loop time of 6.57488 on 1 procs for 1000 steps with 2000 atoms Performance: 13.141 ns/day, 1.826 hours/ns, 152.094 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2535 | 6.2535 | 6.2535 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042745 | 0.042745 | 0.042745 | 0.0 | 0.65 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.2548 | 0.2548 | 0.2548 | 0.0 | 3.88 Other | | 0.02382 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116792 ave 116792 max 116792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116792 Ave neighs/atom = 58.396 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.050706192203, Press = -9.5107530539098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10463.443 -10463.443 -10532.738 -10532.738 268.17971 268.17971 28214.173 28214.173 -320.84309 -320.84309 11000 -10459.451 -10459.451 -10531.757 -10531.757 279.83233 279.83233 28212.132 28212.132 -6.604763 -6.604763 Loop time of 6.44759 on 1 procs for 1000 steps with 2000 atoms Performance: 13.400 ns/day, 1.791 hours/ns, 155.097 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1102 | 6.1102 | 6.1102 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058994 | 0.058994 | 0.058994 | 0.0 | 0.91 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24857 | 0.24857 | 0.24857 | 0.0 | 3.86 Other | | 0.02981 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116796 ave 116796 max 116796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116796 Ave neighs/atom = 58.398 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.682269741539, Press = -0.713081208722081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10459.451 -10459.451 -10531.757 -10531.757 279.83233 279.83233 28212.132 28212.132 -6.604763 -6.604763 12000 -10464.023 -10464.023 -10532.429 -10532.429 264.73882 264.73882 28217.136 28217.136 -267.07003 -267.07003 Loop time of 6.55804 on 1 procs for 1000 steps with 2000 atoms Performance: 13.175 ns/day, 1.822 hours/ns, 152.484 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0486 | 6.0486 | 6.0486 | 0.0 | 92.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091729 | 0.091729 | 0.091729 | 0.0 | 1.40 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.33733 | 0.33733 | 0.33733 | 0.0 | 5.14 Other | | 0.0804 | | | 1.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116754 ave 116754 max 116754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116754 Ave neighs/atom = 58.377 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.891847288501, Press = -5.63673268047355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10464.023 -10464.023 -10532.429 -10532.429 264.73882 264.73882 28217.136 28217.136 -267.07003 -267.07003 13000 -10462.264 -10462.264 -10532.158 -10532.158 270.5006 270.5006 28241.253 28241.253 -2103.5466 -2103.5466 Loop time of 6.65627 on 1 procs for 1000 steps with 2000 atoms Performance: 12.980 ns/day, 1.849 hours/ns, 150.234 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3761 | 6.3761 | 6.3761 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058608 | 0.058608 | 0.058608 | 0.0 | 0.88 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21132 | 0.21132 | 0.21132 | 0.0 | 3.17 Other | | 0.01023 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116832 ave 116832 max 116832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116832 Ave neighs/atom = 58.416 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.992893288932, Press = 4.36897609909483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10462.264 -10462.264 -10532.158 -10532.158 270.5006 270.5006 28241.253 28241.253 -2103.5466 -2103.5466 14000 -10462.602 -10462.602 -10532.562 -10532.562 270.75196 270.75196 28208.868 28208.868 158.07405 158.07405 Loop time of 6.73671 on 1 procs for 1000 steps with 2000 atoms Performance: 12.825 ns/day, 1.871 hours/ns, 148.440 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2177 | 6.2177 | 6.2177 | 0.0 | 92.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068957 | 0.068957 | 0.068957 | 0.0 | 1.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.43946 | 0.43946 | 0.43946 | 0.0 | 6.52 Other | | 0.01053 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116810 ave 116810 max 116810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116810 Ave neighs/atom = 58.405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.963908127378, Press = 0.759278136936321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10462.602 -10462.602 -10532.562 -10532.562 270.75196 270.75196 28208.868 28208.868 158.07405 158.07405 15000 -10464.795 -10464.795 -10534.006 -10534.006 267.85698 267.85698 28218.958 28218.958 -932.47252 -932.47252 Loop time of 6.4751 on 1 procs for 1000 steps with 2000 atoms Performance: 13.343 ns/day, 1.799 hours/ns, 154.438 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1091 | 6.1091 | 6.1091 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018665 | 0.018665 | 0.018665 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.31696 | 0.31696 | 0.31696 | 0.0 | 4.90 Other | | 0.03034 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116780 ave 116780 max 116780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116780 Ave neighs/atom = 58.39 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.985231271533, Press = 3.50849640078488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10464.795 -10464.795 -10534.006 -10534.006 267.85698 267.85698 28218.958 28218.958 -932.47252 -932.47252 16000 -10463.498 -10463.498 -10533.872 -10533.872 272.35448 272.35448 28222.594 28222.594 -627.07298 -627.07298 Loop time of 6.68921 on 1 procs for 1000 steps with 2000 atoms Performance: 12.916 ns/day, 1.858 hours/ns, 149.495 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3224 | 6.3224 | 6.3224 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03879 | 0.03879 | 0.03879 | 0.0 | 0.58 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.27758 | 0.27758 | 0.27758 | 0.0 | 4.15 Other | | 0.05047 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116748 ave 116748 max 116748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116748 Ave neighs/atom = 58.374 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.079394719004, Press = 5.18946176314577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10463.498 -10463.498 -10533.872 -10533.872 272.35448 272.35448 28222.594 28222.594 -627.07298 -627.07298 17000 -10462.831 -10462.831 -10532.652 -10532.652 270.21333 270.21333 28196.952 28196.952 222.56483 222.56483 Loop time of 6.46959 on 1 procs for 1000 steps with 2000 atoms Performance: 13.355 ns/day, 1.797 hours/ns, 154.569 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2124 | 6.2124 | 6.2124 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058841 | 0.058841 | 0.058841 | 0.0 | 0.91 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18787 | 0.18787 | 0.18787 | 0.0 | 2.90 Other | | 0.01049 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116854 ave 116854 max 116854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116854 Ave neighs/atom = 58.427 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.138062397234, Press = 7.2577224556297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10462.831 -10462.831 -10532.652 -10532.652 270.21333 270.21333 28196.952 28196.952 222.56483 222.56483 18000 -10461.863 -10461.863 -10533.502 -10533.502 277.25111 277.25111 28164.341 28164.341 2205.0253 2205.0253 Loop time of 6.30353 on 1 procs for 1000 steps with 2000 atoms Performance: 13.707 ns/day, 1.751 hours/ns, 158.641 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9257 | 5.9257 | 5.9257 | 0.0 | 94.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11891 | 0.11891 | 0.11891 | 0.0 | 1.89 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22835 | 0.22835 | 0.22835 | 0.0 | 3.62 Other | | 0.03051 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116788 ave 116788 max 116788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116788 Ave neighs/atom = 58.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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 28206.7660901119 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0