# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.935544818639755*${_u_distance} variable latticeconst_converted equal 4.935544818639755*1 lattice fcc ${latticeconst_converted} lattice fcc 4.93554481863976 Lattice spacing in x,y,z = 4.93554 4.93554 4.93554 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (49.3554 49.3554 49.3554) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000761032 secs variable mass_converted equal 207.2*${_u_mass} variable mass_converted equal 207.2*1 kim_interactions Pb #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Pb__MO_370271093517_004 pair_coeff * * Pb #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 207.2 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 120227.910676901 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 120227.910676901/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 120227.910676901/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 120227.910676901/(1*1*${_u_distance}) variable V0_metal equal 120227.910676901/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 120227.910676901*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 120227.910676901 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7968.2313 -7968.2313 -8140.4403 -8140.4403 333.15 333.15 120227.91 120227.91 1529.9088 1529.9088 1000 -7773.6417 -7773.6417 -7946.6957 -7946.6957 334.78463 334.78463 122595.36 122595.36 -144.3528 -144.3528 Loop time of 67.5062 on 1 procs for 1000 steps with 4000 atoms Performance: 1.280 ns/day, 18.752 hours/ns, 14.813 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.995 | 66.995 | 66.995 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11939 | 0.11939 | 0.11939 | 0.0 | 0.18 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.35008 | 0.35008 | 0.35008 | 0.0 | 0.52 Other | | 0.04198 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 380 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7773.6417 -7773.6417 -7946.6957 -7946.6957 334.78463 334.78463 122595.36 122595.36 -144.3528 -144.3528 2000 -7803.6167 -7803.6167 -7968.8365 -7968.8365 319.62901 319.62901 122351.97 122351.97 -156.35495 -156.35495 Loop time of 63.8684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.741 hours/ns, 15.657 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.22 | 63.22 | 63.22 | 0.0 | 98.99 Neigh | 0.16332 | 0.16332 | 0.16332 | 0.0 | 0.26 Comm | 0.1726 | 0.1726 | 0.1726 | 0.0 | 0.27 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.28376 | 0.28376 | 0.28376 | 0.0 | 0.44 Other | | 0.02853 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50455e+06 ave 1.50455e+06 max 1.50455e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504550 Ave neighs/atom = 376.137 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7803.6167 -7803.6167 -7968.8365 -7968.8365 319.62901 319.62901 122351.97 122351.97 -156.35495 -156.35495 3000 -7787.8976 -7787.8976 -7961.8545 -7961.8545 336.5313 336.5313 122330.56 122330.56 251.29933 251.29933 Loop time of 71.775 on 1 procs for 1000 steps with 4000 atoms Performance: 1.204 ns/day, 19.938 hours/ns, 13.932 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.142 | 71.142 | 71.142 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17674 | 0.17674 | 0.17674 | 0.0 | 0.25 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.35677 | 0.35677 | 0.35677 | 0.0 | 0.50 Other | | 0.09938 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50435e+06 ave 1.50435e+06 max 1.50435e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504350 Ave neighs/atom = 376.087 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7787.8976 -7787.8976 -7961.8545 -7961.8545 336.5313 336.5313 122330.56 122330.56 251.29933 251.29933 4000 -7788.4598 -7788.4598 -7963.8299 -7963.8299 339.26547 339.26547 122309.41 122309.41 276.78717 276.78717 Loop time of 56.0159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.542 ns/day, 15.560 hours/ns, 17.852 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.605 | 55.605 | 55.605 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09263 | 0.09263 | 0.09263 | 0.0 | 0.17 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.28891 | 0.28891 | 0.28891 | 0.0 | 0.52 Other | | 0.02899 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50442e+06 ave 1.50442e+06 max 1.50442e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504424 Ave neighs/atom = 376.106 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7788.4598 -7788.4598 -7963.8299 -7963.8299 339.26547 339.26547 122309.41 122309.41 276.78717 276.78717 5000 -7787.8378 -7787.8378 -7963.3666 -7963.3666 339.57232 339.57232 122502.07 122502.07 -356.93963 -356.93963 Loop time of 59.9905 on 1 procs for 1000 steps with 4000 atoms Performance: 1.440 ns/day, 16.664 hours/ns, 16.669 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.534 | 59.534 | 59.534 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091792 | 0.091792 | 0.091792 | 0.0 | 0.15 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.3228 | 0.3228 | 0.3228 | 0.0 | 0.54 Other | | 0.04234 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50448e+06 ave 1.50448e+06 max 1.50448e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504482 Ave neighs/atom = 376.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 336.000520617168, Press = 12.9714155791967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7787.8378 -7787.8378 -7963.3666 -7963.3666 339.57232 339.57232 122502.07 122502.07 -356.93963 -356.93963 6000 -7796.8027 -7796.8027 -7964.5654 -7964.5654 324.54824 324.54824 122133.05 122133.05 766.90219 766.90219 Loop time of 65.434 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.176 hours/ns, 15.283 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.879 | 64.879 | 64.879 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12385 | 0.12385 | 0.12385 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38455 | 0.38455 | 0.38455 | 0.0 | 0.59 Other | | 0.04675 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50346e+06 ave 1.50346e+06 max 1.50346e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1503456 Ave neighs/atom = 375.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.188635176917, Press = -5.10480123063558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7796.8027 -7796.8027 -7964.5654 -7964.5654 324.54824 324.54824 122133.05 122133.05 766.90219 766.90219 7000 -7792.3242 -7792.3242 -7963.529 -7963.529 331.20722 331.20722 122589.33 122589.33 -720.76057 -720.76057 Loop time of 66.7288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.295 ns/day, 18.536 hours/ns, 14.986 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.205 | 66.205 | 66.205 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16584 | 0.16584 | 0.16584 | 0.0 | 0.25 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.27773 | 0.27773 | 0.27773 | 0.0 | 0.42 Other | | 0.08026 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50564e+06 ave 1.50564e+06 max 1.50564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505636 Ave neighs/atom = 376.409 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.579393437309, Press = 5.20777418171161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7792.3242 -7792.3242 -7963.529 -7963.529 331.20722 331.20722 122589.33 122589.33 -720.76057 -720.76057 8000 -7791.2822 -7791.2822 -7965.0079 -7965.0079 336.08419 336.08419 122245.19 122245.19 419.39105 419.39105 Loop time of 56.6446 on 1 procs for 1000 steps with 4000 atoms Performance: 1.525 ns/day, 15.735 hours/ns, 17.654 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.159 | 56.159 | 56.159 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12241 | 0.12241 | 0.12241 | 0.0 | 0.22 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.32173 | 0.32173 | 0.32173 | 0.0 | 0.57 Other | | 0.04134 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50288e+06 ave 1.50288e+06 max 1.50288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1502882 Ave neighs/atom = 375.721 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.252879741406, Press = -5.66223574227391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7791.2822 -7791.2822 -7965.0079 -7965.0079 336.08419 336.08419 122245.19 122245.19 419.39105 419.39105 9000 -7795.219 -7795.219 -7965.8355 -7965.8355 330.06927 330.06927 122476.03 122476.03 -413.50491 -413.50491 Loop time of 64.5026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.339 ns/day, 17.917 hours/ns, 15.503 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.956 | 63.956 | 63.956 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16921 | 0.16921 | 0.16921 | 0.0 | 0.26 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.32805 | 0.32805 | 0.32805 | 0.0 | 0.51 Other | | 0.0494 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50484e+06 ave 1.50484e+06 max 1.50484e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504836 Ave neighs/atom = 376.209 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.677155866949, Press = 3.74699761118187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7795.219 -7795.219 -7965.8355 -7965.8355 330.06927 330.06927 122476.03 122476.03 -413.50491 -413.50491 10000 -7788.358 -7788.358 -7960.566 -7960.566 333.148 333.148 122369.87 122369.87 132.76364 132.76364 Loop time of 55.5022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.417 hours/ns, 18.017 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.031 | 55.031 | 55.031 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16245 | 0.16245 | 0.16245 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27978 | 0.27978 | 0.27978 | 0.0 | 0.50 Other | | 0.02871 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50362e+06 ave 1.50362e+06 max 1.50362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1503622 Ave neighs/atom = 375.906 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.796407788366, Press = -0.366229437982003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7788.358 -7788.358 -7960.566 -7960.566 333.148 333.148 122369.87 122369.87 132.76364 132.76364 11000 -7791.6858 -7791.6858 -7962.7101 -7962.7101 330.85795 330.85795 122534.79 122534.79 -492.55028 -492.55028 Loop time of 66.7531 on 1 procs for 1000 steps with 4000 atoms Performance: 1.294 ns/day, 18.543 hours/ns, 14.981 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.234 | 66.234 | 66.234 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11373 | 0.11373 | 0.11373 | 0.0 | 0.17 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.36371 | 0.36371 | 0.36371 | 0.0 | 0.54 Other | | 0.04201 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50409e+06 ave 1.50409e+06 max 1.50409e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504088 Ave neighs/atom = 376.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.946291242519, Press = -1.40999253942132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7791.6858 -7791.6858 -7962.7101 -7962.7101 330.85795 330.85795 122534.79 122534.79 -492.55028 -492.55028 12000 -7790.4817 -7790.4817 -7960.1552 -7960.1552 328.24487 328.24487 122257.33 122257.33 524.6024 524.6024 Loop time of 62.0106 on 1 procs for 1000 steps with 4000 atoms Performance: 1.393 ns/day, 17.225 hours/ns, 16.126 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.52 | 61.52 | 61.52 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10675 | 0.10675 | 0.10675 | 0.0 | 0.17 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.35485 | 0.35485 | 0.35485 | 0.0 | 0.57 Other | | 0.0292 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50322e+06 ave 1.50322e+06 max 1.50322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1503220 Ave neighs/atom = 375.805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.880142952153, Press = 1.62422281851697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7790.4817 -7790.4817 -7960.1552 -7960.1552 328.24487 328.24487 122257.33 122257.33 524.6024 524.6024 13000 -7787.2285 -7787.2285 -7962.1409 -7962.1409 338.37981 338.37981 122562.17 122562.17 -524.6185 -524.6185 Loop time of 54.5533 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.154 hours/ns, 18.331 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.106 | 54.106 | 54.106 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10864 | 0.10864 | 0.10864 | 0.0 | 0.20 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.3051 | 0.3051 | 0.3051 | 0.0 | 0.56 Other | | 0.03383 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50462e+06 ave 1.50462e+06 max 1.50462e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504622 Ave neighs/atom = 376.156 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.042340781349, Press = -2.03827872439734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7787.2285 -7787.2285 -7962.1409 -7962.1409 338.37981 338.37981 122562.17 122562.17 -524.6185 -524.6185 14000 -7789.7277 -7789.7277 -7964.8255 -7964.8255 338.73867 338.73867 122284.13 122284.13 301.94208 301.94208 Loop time of 66.1806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.384 hours/ns, 15.110 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.628 | 65.628 | 65.628 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16297 | 0.16297 | 0.16297 | 0.0 | 0.25 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.33698 | 0.33698 | 0.33698 | 0.0 | 0.51 Other | | 0.05245 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50308e+06 ave 1.50308e+06 max 1.50308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1503084 Ave neighs/atom = 375.771 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.160929892304, Press = 1.4500627006414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7789.7277 -7789.7277 -7964.8255 -7964.8255 338.73867 338.73867 122284.13 122284.13 301.94208 301.94208 15000 -7784.8612 -7784.8612 -7960.1977 -7960.1977 339.20031 339.20031 122501.01 122501.01 -253.47202 -253.47202 Loop time of 71.7549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.204 ns/day, 19.932 hours/ns, 13.936 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.244 | 71.244 | 71.244 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16951 | 0.16951 | 0.16951 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31181 | 0.31181 | 0.31181 | 0.0 | 0.43 Other | | 0.02988 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50456e+06 ave 1.50456e+06 max 1.50456e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504562 Ave neighs/atom = 376.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.18604812705, Press = -0.497129552886344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7784.8612 -7784.8612 -7960.1977 -7960.1977 339.20031 339.20031 122501.01 122501.01 -253.47202 -253.47202 16000 -7797.2743 -7797.2743 -7967.7851 -7967.7851 329.86458 329.86458 122227.01 122227.01 379.19314 379.19314 Loop time of 56.4148 on 1 procs for 1000 steps with 4000 atoms Performance: 1.532 ns/day, 15.671 hours/ns, 17.726 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.97 | 55.97 | 55.97 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10462 | 0.10462 | 0.10462 | 0.0 | 0.19 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.2985 | 0.2985 | 0.2985 | 0.0 | 0.53 Other | | 0.04207 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50344e+06 ave 1.50344e+06 max 1.50344e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1503444 Ave neighs/atom = 375.861 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 122388.0088204 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0