# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.427487522363663*${_u_distance} variable latticeconst_converted equal 4.427487522363663*1 lattice bcc ${latticeconst_converted} lattice bcc 4.42748752236366 Lattice spacing in x,y,z = 4.42749 4.42749 4.42749 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (44.2749 44.2749 44.2749) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000303984 secs variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Na__MO_707981543254_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Na mass 1 ${mass_converted} mass 1 22.98977 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 86790.4695107517 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 86790.4695107517/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 86790.4695107517/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 86790.4695107517/(1*1*${_u_distance}) variable V0_metal equal 86790.4695107517/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 86790.4695107517*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 86790.4695107517 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 16.313 ghost atom cutoff = 16.313 binsize = 8.1565, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 16.313 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.658 | 6.658 | 6.658 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1919.9716 -1919.9716 -2000.8867 -2000.8867 313.15 313.15 86790.47 86790.47 995.81067 995.81067 1000 -1826.4802 -1826.4802 -1911.5025 -1911.5025 329.04514 329.04514 90644.666 90644.666 150.60685 150.60685 Loop time of 52.845 on 1 procs for 1000 steps with 2000 atoms Performance: 1.635 ns/day, 14.679 hours/ns, 18.923 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.714 | 51.714 | 51.714 | 0.0 | 97.86 Neigh | 0.76769 | 0.76769 | 0.76769 | 0.0 | 1.45 Comm | 0.14318 | 0.14318 | 0.14318 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1665 | 0.1665 | 0.1665 | 0.0 | 0.32 Other | | 0.0538 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8636 ave 8636 max 8636 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: 785322 ave 785322 max 785322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785322 Ave neighs/atom = 392.661 Neighbor list builds = 12 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1826.4802 -1826.4802 -1911.5025 -1911.5025 329.04514 329.04514 90644.666 90644.666 150.60685 150.60685 2000 -1833.8754 -1833.8754 -1915.7217 -1915.7217 316.75347 316.75347 90339.957 90339.957 203.78273 203.78273 Loop time of 50.8541 on 1 procs for 1000 steps with 2000 atoms Performance: 1.699 ns/day, 14.126 hours/ns, 19.664 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.487 | 49.487 | 49.487 | 0.0 | 97.31 Neigh | 0.91253 | 0.91253 | 0.91253 | 0.0 | 1.79 Comm | 0.1724 | 0.1724 | 0.1724 | 0.0 | 0.34 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.22785 | 0.22785 | 0.22785 | 0.0 | 0.45 Other | | 0.05391 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8707 ave 8707 max 8707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790660 ave 790660 max 790660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790660 Ave neighs/atom = 395.33 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1833.8754 -1833.8754 -1915.7217 -1915.7217 316.75347 316.75347 90339.957 90339.957 203.78273 203.78273 3000 -1829.9964 -1829.9964 -1912.3015 -1912.3015 318.52936 318.52936 90682.084 90682.084 84.935654 84.935654 Loop time of 48.5111 on 1 procs for 1000 steps with 2000 atoms Performance: 1.781 ns/day, 13.475 hours/ns, 20.614 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.39 | 47.39 | 47.39 | 0.0 | 97.69 Neigh | 0.80571 | 0.80571 | 0.80571 | 0.0 | 1.66 Comm | 0.092976 | 0.092976 | 0.092976 | 0.0 | 0.19 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.20838 | 0.20838 | 0.20838 | 0.0 | 0.43 Other | | 0.01384 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8638 ave 8638 max 8638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786692 ave 786692 max 786692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786692 Ave neighs/atom = 393.346 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1829.9964 -1829.9964 -1912.3015 -1912.3015 318.52936 318.52936 90682.084 90682.084 84.935654 84.935654 4000 -1834.1305 -1834.1305 -1916.4404 -1916.4404 318.54782 318.54782 90383.248 90383.248 171.46923 171.46923 Loop time of 50.3956 on 1 procs for 1000 steps with 2000 atoms Performance: 1.714 ns/day, 13.999 hours/ns, 19.843 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.212 | 49.212 | 49.212 | 0.0 | 97.65 Neigh | 0.80947 | 0.80947 | 0.80947 | 0.0 | 1.61 Comm | 0.1327 | 0.1327 | 0.1327 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18721 | 0.18721 | 0.18721 | 0.0 | 0.37 Other | | 0.05384 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8688 ave 8688 max 8688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789974 ave 789974 max 789974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789974 Ave neighs/atom = 394.987 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1834.1305 -1834.1305 -1916.4404 -1916.4404 318.54782 318.54782 90383.248 90383.248 171.46923 171.46923 5000 -1828.9763 -1828.9763 -1911.4734 -1911.4734 319.27246 319.27246 90616.165 90616.165 136.2709 136.2709 Loop time of 46.4298 on 1 procs for 1000 steps with 2000 atoms Performance: 1.861 ns/day, 12.897 hours/ns, 21.538 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.4 | 45.4 | 45.4 | 0.0 | 97.78 Neigh | 0.69463 | 0.69463 | 0.69463 | 0.0 | 1.50 Comm | 0.0722 | 0.0722 | 0.0722 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24979 | 0.24979 | 0.24979 | 0.0 | 0.54 Other | | 0.01363 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8679 ave 8679 max 8679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788114 ave 788114 max 788114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788114 Ave neighs/atom = 394.057 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.62762706917, Press = 159.043312004218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1828.9763 -1828.9763 -1911.4734 -1911.4734 319.27246 319.27246 90616.165 90616.165 136.2709 136.2709 6000 -1836.4297 -1836.4297 -1915.4571 -1915.4571 305.84433 305.84433 90230.843 90230.843 227.13681 227.13681 Loop time of 48.2532 on 1 procs for 1000 steps with 2000 atoms Performance: 1.791 ns/day, 13.404 hours/ns, 20.724 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.161 | 47.161 | 47.161 | 0.0 | 97.74 Neigh | 0.71497 | 0.71497 | 0.71497 | 0.0 | 1.48 Comm | 0.19267 | 0.19267 | 0.19267 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17121 | 0.17121 | 0.17121 | 0.0 | 0.35 Other | | 0.01374 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8703 ave 8703 max 8703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792926 ave 792926 max 792926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792926 Ave neighs/atom = 396.463 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.010645335371, Press = 21.6183922890388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1836.4297 -1836.4297 -1915.4571 -1915.4571 305.84433 305.84433 90230.843 90230.843 227.13681 227.13681 7000 -1830.2157 -1830.2157 -1909.6807 -1909.6807 307.53776 307.53776 90608.392 90608.392 130.009 130.009 Loop time of 48.3108 on 1 procs for 1000 steps with 2000 atoms Performance: 1.788 ns/day, 13.420 hours/ns, 20.699 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.282 | 47.282 | 47.282 | 0.0 | 97.87 Neigh | 0.68773 | 0.68773 | 0.68773 | 0.0 | 1.42 Comm | 0.11345 | 0.11345 | 0.11345 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19317 | 0.19317 | 0.19317 | 0.0 | 0.40 Other | | 0.03432 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8650 ave 8650 max 8650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788938 ave 788938 max 788938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788938 Ave neighs/atom = 394.469 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.79502153276, Press = 10.0425439531441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1830.2157 -1830.2157 -1909.6807 -1909.6807 307.53776 307.53776 90608.392 90608.392 130.009 130.009 8000 -1832.3776 -1832.3776 -1913.2085 -1913.2085 312.82403 312.82403 90293.653 90293.653 259.93081 259.93081 Loop time of 47.8473 on 1 procs for 1000 steps with 2000 atoms Performance: 1.806 ns/day, 13.291 hours/ns, 20.900 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.692 | 46.692 | 46.692 | 0.0 | 97.58 Neigh | 0.73894 | 0.73894 | 0.73894 | 0.0 | 1.54 Comm | 0.13259 | 0.13259 | 0.13259 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27046 | 0.27046 | 0.27046 | 0.0 | 0.57 Other | | 0.01363 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8693 ave 8693 max 8693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792190 ave 792190 max 792190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792190 Ave neighs/atom = 396.095 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.592625757516, Press = 6.49617577029585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1832.3776 -1832.3776 -1913.2085 -1913.2085 312.82403 312.82403 90293.653 90293.653 259.93081 259.93081 9000 -1827.7675 -1827.7675 -1910.2336 -1910.2336 319.15253 319.15253 90588.179 90588.179 177.7235 177.7235 Loop time of 47.7772 on 1 procs for 1000 steps with 2000 atoms Performance: 1.808 ns/day, 13.271 hours/ns, 20.930 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.559 | 46.559 | 46.559 | 0.0 | 97.45 Neigh | 0.78193 | 0.78193 | 0.78193 | 0.0 | 1.64 Comm | 0.15237 | 0.15237 | 0.15237 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27027 | 0.27027 | 0.27027 | 0.0 | 0.57 Other | | 0.01364 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8661 ave 8661 max 8661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786934 ave 786934 max 786934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786934 Ave neighs/atom = 393.467 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.699319103817, Press = 2.36204922683049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1827.7675 -1827.7675 -1910.2336 -1910.2336 319.15253 319.15253 90588.179 90588.179 177.7235 177.7235 10000 -1833.2143 -1833.2143 -1914.8201 -1914.8201 315.82285 315.82285 90427.033 90427.033 162.25067 162.25067 Loop time of 47.2666 on 1 procs for 1000 steps with 2000 atoms Performance: 1.828 ns/day, 13.130 hours/ns, 21.157 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.087 | 46.087 | 46.087 | 0.0 | 97.50 Neigh | 0.73363 | 0.73363 | 0.73363 | 0.0 | 1.55 Comm | 0.15253 | 0.15253 | 0.15253 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25983 | 0.25983 | 0.25983 | 0.0 | 0.55 Other | | 0.03361 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8686 ave 8686 max 8686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789546 ave 789546 max 789546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789546 Ave neighs/atom = 394.773 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.982896958229, Press = 0.576987268750168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1833.2143 -1833.2143 -1914.8201 -1914.8201 315.82285 315.82285 90427.033 90427.033 162.25067 162.25067 11000 -1831.0921 -1831.0921 -1912.9989 -1912.9989 316.98773 316.98773 90784.614 90784.614 14.877517 14.877517 Loop time of 48.8859 on 1 procs for 1000 steps with 2000 atoms Performance: 1.767 ns/day, 13.579 hours/ns, 20.456 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.767 | 47.767 | 47.767 | 0.0 | 97.71 Neigh | 0.70128 | 0.70128 | 0.70128 | 0.0 | 1.43 Comm | 0.052398 | 0.052398 | 0.052398 | 0.0 | 0.11 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.33114 | 0.33114 | 0.33114 | 0.0 | 0.68 Other | | 0.03388 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8674 ave 8674 max 8674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785266 ave 785266 max 785266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785266 Ave neighs/atom = 392.633 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.488791212088, Press = 0.475695087652315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1831.0921 -1831.0921 -1912.9989 -1912.9989 316.98773 316.98773 90784.614 90784.614 14.877517 14.877517 12000 -1831.2953 -1831.2953 -1912.8624 -1912.8624 315.67321 315.67321 91118.01 91118.01 -172.75294 -172.75294 Loop time of 48.1339 on 1 procs for 1000 steps with 2000 atoms Performance: 1.795 ns/day, 13.371 hours/ns, 20.775 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.077 | 47.077 | 47.077 | 0.0 | 97.80 Neigh | 0.6597 | 0.6597 | 0.6597 | 0.0 | 1.37 Comm | 0.2124 | 0.2124 | 0.2124 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17096 | 0.17096 | 0.17096 | 0.0 | 0.36 Other | | 0.01386 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8696 ave 8696 max 8696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785094 ave 785094 max 785094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785094 Ave neighs/atom = 392.547 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.553602750424, Press = 2.36387471631213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1831.2953 -1831.2953 -1912.8624 -1912.8624 315.67321 315.67321 91118.01 91118.01 -172.75294 -172.75294 13000 -1831.2145 -1831.2145 -1913.3265 -1913.3265 317.78181 317.78181 91166.045 91166.045 -185.64199 -185.64199 Loop time of 48.508 on 1 procs for 1000 steps with 2000 atoms Performance: 1.781 ns/day, 13.474 hours/ns, 20.615 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.464 | 47.464 | 47.464 | 0.0 | 97.85 Neigh | 0.70829 | 0.70829 | 0.70829 | 0.0 | 1.46 Comm | 0.10187 | 0.10187 | 0.10187 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20007 | 0.20007 | 0.20007 | 0.0 | 0.41 Other | | 0.03362 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8686 ave 8686 max 8686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785684 ave 785684 max 785684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785684 Ave neighs/atom = 392.842 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.792843164234, Press = 2.94397827266713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1831.2145 -1831.2145 -1913.3265 -1913.3265 317.78181 317.78181 91166.045 91166.045 -185.64199 -185.64199 14000 -1827.5476 -1827.5476 -1908.7741 -1908.7741 314.35509 314.35509 91247.562 91247.562 -179.22617 -179.22617 Loop time of 48.416 on 1 procs for 1000 steps with 2000 atoms Performance: 1.785 ns/day, 13.449 hours/ns, 20.654 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.283 | 47.283 | 47.283 | 0.0 | 97.66 Neigh | 0.76027 | 0.76027 | 0.76027 | 0.0 | 1.57 Comm | 0.092296 | 0.092296 | 0.092296 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2106 | 0.2106 | 0.2106 | 0.0 | 0.43 Other | | 0.06941 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8661 ave 8661 max 8661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 783670 ave 783670 max 783670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783670 Ave neighs/atom = 391.835 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.164970818251, Press = 2.15635216347096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1827.5476 -1827.5476 -1908.7741 -1908.7741 314.35509 314.35509 91247.562 91247.562 -179.22617 -179.22617 15000 -1832.4235 -1832.4235 -1915.0216 -1915.0216 319.66307 319.66307 90977.445 90977.445 -123.27398 -123.27398 Loop time of 48.8826 on 1 procs for 1000 steps with 2000 atoms Performance: 1.767 ns/day, 13.579 hours/ns, 20.457 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.59 | 47.59 | 47.59 | 0.0 | 97.35 Neigh | 0.82395 | 0.82395 | 0.82395 | 0.0 | 1.69 Comm | 0.13281 | 0.13281 | 0.13281 | 0.0 | 0.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26228 | 0.26228 | 0.26228 | 0.0 | 0.54 Other | | 0.07394 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8675 ave 8675 max 8675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784172 ave 784172 max 784172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784172 Ave neighs/atom = 392.086 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.210137912201, Press = 1.57862364421169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1832.4235 -1832.4235 -1915.0216 -1915.0216 319.66307 319.66307 90977.445 90977.445 -123.27398 -123.27398 16000 -1833.6099 -1833.6099 -1913.77 -1913.77 310.22755 310.22755 90754.169 90754.169 -10.133932 -10.133932 Loop time of 48.0899 on 1 procs for 1000 steps with 2000 atoms Performance: 1.797 ns/day, 13.358 hours/ns, 20.794 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.956 | 46.956 | 46.956 | 0.0 | 97.64 Neigh | 0.74713 | 0.74713 | 0.74713 | 0.0 | 1.55 Comm | 0.072273 | 0.072273 | 0.072273 | 0.0 | 0.15 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.3008 | 0.3008 | 0.3008 | 0.0 | 0.63 Other | | 0.01369 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8677 ave 8677 max 8677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785928 ave 785928 max 785928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785928 Ave neighs/atom = 392.964 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.207005030065, Press = 1.60014290464377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1833.6099 -1833.6099 -1913.77 -1913.77 310.22755 310.22755 90754.169 90754.169 -10.133932 -10.133932 17000 -1831.7198 -1831.7198 -1912.2473 -1912.2473 311.64991 311.64991 90805.695 90805.695 -13.644611 -13.644611 Loop time of 47.4632 on 1 procs for 1000 steps with 2000 atoms Performance: 1.820 ns/day, 13.184 hours/ns, 21.069 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.36 | 46.36 | 46.36 | 0.0 | 97.68 Neigh | 0.80714 | 0.80714 | 0.80714 | 0.0 | 1.70 Comm | 0.11255 | 0.11255 | 0.11255 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14998 | 0.14998 | 0.14998 | 0.0 | 0.32 Other | | 0.03352 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8683 ave 8683 max 8683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785234 ave 785234 max 785234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785234 Ave neighs/atom = 392.617 Neighbor list builds = 13 Dangerous builds = 0 if "${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 90771.9946729781 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0