# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.935544818639755*${_u_distance} variable latticeconst_converted equal 4.935544818639755*1 lattice fcc ${latticeconst_converted} lattice fcc 4.93554481863976 Lattice spacing in x,y,z = 4.93554 4.93554 4.93554 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (49.3554 49.3554 49.3554) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000447989 secs variable mass_converted equal 207.2*${_u_mass} variable mass_converted equal 207.2*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Pb__MO_370271093517_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) pair_coeff * * Pb 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 -7988.9078 -7988.9078 -8140.4403 -8140.4403 293.15 293.15 120227.91 120227.91 1346.2169 1346.2169 1000 -7818.4729 -7818.4729 -7970.4259 -7970.4259 293.96338 293.96338 122192.92 122192.92 236.64371 236.64371 Loop time of 56.2783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.535 ns/day, 15.633 hours/ns, 17.769 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.837 | 55.837 | 55.837 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1253 | 0.1253 | 0.1253 | 0.0 | 0.22 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.29384 | 0.29384 | 0.29384 | 0.0 | 0.52 Other | | 0.02181 | | | 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: 1.52e+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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7818.4729 -7818.4729 -7970.4259 -7970.4259 293.96338 293.96338 122192.92 122192.92 236.64371 236.64371 2000 -7845.2705 -7845.2705 -7989.8743 -7989.8743 279.74586 279.74586 122106.4 122106.4 -205.92061 -205.92061 Loop time of 56.8681 on 1 procs for 1000 steps with 4000 atoms Performance: 1.519 ns/day, 15.797 hours/ns, 17.585 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.416 | 56.416 | 56.416 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13583 | 0.13583 | 0.13583 | 0.0 | 0.24 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.27442 | 0.27442 | 0.27442 | 0.0 | 0.48 Other | | 0.04202 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5051e+06 ave 1.5051e+06 max 1.5051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505104 Ave neighs/atom = 376.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7845.2705 -7845.2705 -7989.8743 -7989.8743 279.74586 279.74586 122106.4 122106.4 -205.92061 -205.92061 3000 -7829.4585 -7829.4585 -7984.5356 -7984.5356 300.00716 300.00716 122213.48 122213.48 -283.8716 -283.8716 Loop time of 54.235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.065 hours/ns, 18.438 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.741 | 53.741 | 53.741 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18601 | 0.18601 | 0.18601 | 0.0 | 0.34 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.28543 | 0.28543 | 0.28543 | 0.0 | 0.53 Other | | 0.02225 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5056e+06 ave 1.5056e+06 max 1.5056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505600 Ave neighs/atom = 376.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7829.4585 -7829.4585 -7984.5356 -7984.5356 300.00716 300.00716 122213.48 122213.48 -283.8716 -283.8716 4000 -7833.1061 -7833.1061 -7984.6389 -7984.6389 293.15047 293.15047 122159.37 122159.37 -119.01315 -119.01315 Loop time of 51.6132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.674 ns/day, 14.337 hours/ns, 19.375 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.179 | 51.179 | 51.179 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16592 | 0.16592 | 0.16592 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22537 | 0.22537 | 0.22537 | 0.0 | 0.44 Other | | 0.04273 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50495e+06 ave 1.50495e+06 max 1.50495e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504946 Ave neighs/atom = 376.236 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7833.1061 -7833.1061 -7984.6389 -7984.6389 293.15047 293.15047 122159.37 122159.37 -119.01315 -119.01315 5000 -7830.8223 -7830.8223 -7986.1159 -7986.1159 300.42605 300.42605 122119.18 122119.18 -4.4012276 -4.4012276 Loop time of 52.7181 on 1 procs for 1000 steps with 4000 atoms Performance: 1.639 ns/day, 14.644 hours/ns, 18.969 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.318 | 52.318 | 52.318 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11157 | 0.11157 | 0.11157 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26649 | 0.26649 | 0.26649 | 0.0 | 0.51 Other | | 0.02209 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50552e+06 ave 1.50552e+06 max 1.50552e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505522 Ave neighs/atom = 376.38 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 296.528837359213, Press = 216.596075351946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7830.8223 -7830.8223 -7986.1159 -7986.1159 300.42605 300.42605 122119.18 122119.18 -4.4012276 -4.4012276 6000 -7837.8097 -7837.8097 -7986.0103 -7986.0103 286.70421 286.70421 121936.7 121936.7 540.11341 540.11341 Loop time of 54.0931 on 1 procs for 1000 steps with 4000 atoms Performance: 1.597 ns/day, 15.026 hours/ns, 18.487 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.598 | 53.598 | 53.598 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1448 | 0.1448 | 0.1448 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31826 | 0.31826 | 0.31826 | 0.0 | 0.59 Other | | 0.03199 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50566e+06 ave 1.50566e+06 max 1.50566e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505660 Ave neighs/atom = 376.415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.952007489645, Press = 20.3128322733504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7837.8097 -7837.8097 -7986.0103 -7986.0103 286.70421 286.70421 121936.7 121936.7 540.11341 540.11341 7000 -7836.5963 -7836.5963 -7985.6449 -7985.6449 288.34461 288.34461 122068.36 122068.36 108.53344 108.53344 Loop time of 53.8374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.605 ns/day, 14.955 hours/ns, 18.574 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.393 | 53.393 | 53.393 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12524 | 0.12524 | 0.12524 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26712 | 0.26712 | 0.26712 | 0.0 | 0.50 Other | | 0.05223 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50668e+06 ave 1.50668e+06 max 1.50668e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506680 Ave neighs/atom = 376.67 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.426829033025, Press = 1.44049069409177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7836.5963 -7836.5963 -7985.6449 -7985.6449 288.34461 288.34461 122068.36 122068.36 108.53344 108.53344 8000 -7833.7173 -7833.7173 -7986.7203 -7986.7203 295.99462 295.99462 121973.44 121973.44 446.85917 446.85917 Loop time of 53.7967 on 1 procs for 1000 steps with 4000 atoms Performance: 1.606 ns/day, 14.944 hours/ns, 18.589 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.341 | 53.341 | 53.341 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16501 | 0.16501 | 0.16501 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24753 | 0.24753 | 0.24753 | 0.0 | 0.46 Other | | 0.04271 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50601e+06 ave 1.50601e+06 max 1.50601e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506008 Ave neighs/atom = 376.502 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.25617214424, Press = 1.4987136544948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7833.7173 -7833.7173 -7986.7203 -7986.7203 295.99462 295.99462 121973.44 121973.44 446.85917 446.85917 9000 -7829.5547 -7829.5547 -7981.6205 -7981.6205 294.18163 294.18163 122180.29 122180.29 -97.905446 -97.905446 Loop time of 54.0842 on 1 procs for 1000 steps with 4000 atoms Performance: 1.598 ns/day, 15.023 hours/ns, 18.490 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.69 | 53.69 | 53.69 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11487 | 0.11487 | 0.11487 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.23758 | 0.23758 | 0.23758 | 0.0 | 0.44 Other | | 0.042 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50635e+06 ave 1.50635e+06 max 1.50635e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506352 Ave neighs/atom = 376.588 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.190321264187, Press = -4.07840951589791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7829.5547 -7829.5547 -7981.6205 -7981.6205 294.18163 294.18163 122180.29 122180.29 -97.905446 -97.905446 10000 -7830.5499 -7830.5499 -7982.096 -7982.096 293.17627 293.17627 122257.81 122257.81 -385.15814 -385.15814 Loop time of 51.4851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.678 ns/day, 14.301 hours/ns, 19.423 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.03 | 51.03 | 51.03 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1448 | 0.1448 | 0.1448 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24837 | 0.24837 | 0.24837 | 0.0 | 0.48 Other | | 0.0619 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50515e+06 ave 1.50515e+06 max 1.50515e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505150 Ave neighs/atom = 376.288 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.089373194854, Press = 0.203498677285725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7830.5499 -7830.5499 -7982.096 -7982.096 293.17627 293.17627 122257.81 122257.81 -385.15814 -385.15814 11000 -7833.4306 -7833.4306 -7985.6508 -7985.6508 294.48034 294.48034 122177.27 122177.27 -214.64641 -214.64641 Loop time of 49.4942 on 1 procs for 1000 steps with 4000 atoms Performance: 1.746 ns/day, 13.748 hours/ns, 20.204 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.047 | 49.047 | 49.047 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13572 | 0.13572 | 0.13572 | 0.0 | 0.27 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.28909 | 0.28909 | 0.28909 | 0.0 | 0.58 Other | | 0.02224 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50482e+06 ave 1.50482e+06 max 1.50482e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504818 Ave neighs/atom = 376.204 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.250805311219, Press = 1.57514877738598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7833.4306 -7833.4306 -7985.6508 -7985.6508 294.48034 294.48034 122177.27 122177.27 -214.64641 -214.64641 12000 -7833.5532 -7833.5532 -7983.247 -7983.247 289.59288 289.59288 122158.36 122158.36 -83.091173 -83.091173 Loop time of 47.9363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.802 ns/day, 13.316 hours/ns, 20.861 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.508 | 47.508 | 47.508 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12606 | 0.12606 | 0.12606 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26048 | 0.26048 | 0.26048 | 0.0 | 0.54 Other | | 0.04202 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50535e+06 ave 1.50535e+06 max 1.50535e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505348 Ave neighs/atom = 376.337 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.42760780531, Press = 2.53424063350483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7833.5532 -7833.5532 -7983.247 -7983.247 289.59288 289.59288 122158.36 122158.36 -83.091173 -83.091173 13000 -7830.8993 -7830.8993 -7984.9825 -7984.9825 298.08439 298.08439 122075.35 122075.35 185.11416 185.11416 Loop time of 39.1879 on 1 procs for 1000 steps with 4000 atoms Performance: 2.205 ns/day, 10.886 hours/ns, 25.518 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.854 | 38.854 | 38.854 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07252 | 0.07252 | 0.07252 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21891 | 0.21891 | 0.21891 | 0.0 | 0.56 Other | | 0.04206 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5053e+06 ave 1.5053e+06 max 1.5053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505304 Ave neighs/atom = 376.326 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.438239531593, Press = 1.1551602144373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7830.8993 -7830.8993 -7984.9825 -7984.9825 298.08439 298.08439 122075.35 122075.35 185.11416 185.11416 14000 -7833.9956 -7833.9956 -7985.2202 -7985.2202 292.55416 292.55416 122123.86 122123.86 -41.079289 -41.079289 Loop time of 39.4652 on 1 procs for 1000 steps with 4000 atoms Performance: 2.189 ns/day, 10.963 hours/ns, 25.339 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.16 | 39.16 | 39.16 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1044 | 0.1044 | 0.1044 | 0.0 | 0.26 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.17905 | 0.17905 | 0.17905 | 0.0 | 0.45 Other | | 0.02182 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50592e+06 ave 1.50592e+06 max 1.50592e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505922 Ave neighs/atom = 376.481 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.452339166296, Press = 0.810013433540413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7833.9956 -7833.9956 -7985.2202 -7985.2202 292.55416 292.55416 122123.86 122123.86 -41.079289 -41.079289 15000 -7831.5116 -7831.5116 -7984.2376 -7984.2376 295.45886 295.45886 122067.69 122067.69 212.75069 212.75069 Loop time of 39.018 on 1 procs for 1000 steps with 4000 atoms Performance: 2.214 ns/day, 10.838 hours/ns, 25.629 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.754 | 38.754 | 38.754 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064628 | 0.064628 | 0.064628 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17783 | 0.17783 | 0.17783 | 0.0 | 0.46 Other | | 0.02172 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50577e+06 ave 1.50577e+06 max 1.50577e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505768 Ave neighs/atom = 376.442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.285865487073, Press = 0.216192490525477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7831.5116 -7831.5116 -7984.2376 -7984.2376 295.45886 295.45886 122067.69 122067.69 212.75069 212.75069 16000 -7834.6024 -7834.6024 -7985.8926 -7985.8926 292.68108 292.68108 122129.26 122129.26 -63.978371 -63.978371 Loop time of 34.9351 on 1 procs for 1000 steps with 4000 atoms Performance: 2.473 ns/day, 9.704 hours/ns, 28.625 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.645 | 34.645 | 34.645 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064578 | 0.064578 | 0.064578 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20383 | 0.20383 | 0.20383 | 0.0 | 0.58 Other | | 0.02201 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50584e+06 ave 1.50584e+06 max 1.50584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505842 Ave neighs/atom = 376.461 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.434393319873, Press = 0.597841583411606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7834.6024 -7834.6024 -7985.8926 -7985.8926 292.68108 292.68108 122129.26 122129.26 -63.978371 -63.978371 17000 -7836.5984 -7836.5984 -7986.5473 -7986.5473 290.08623 290.08623 122159.93 122159.93 -216.17824 -216.17824 Loop time of 30.6024 on 1 procs for 1000 steps with 4000 atoms Performance: 2.823 ns/day, 8.501 hours/ns, 32.677 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.356 | 30.356 | 30.356 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064908 | 0.064908 | 0.064908 | 0.0 | 0.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.15968 | 0.15968 | 0.15968 | 0.0 | 0.52 Other | | 0.02195 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50548e+06 ave 1.50548e+06 max 1.50548e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505480 Ave neighs/atom = 376.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.474219186235, Press = 0.888152381598917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7836.5984 -7836.5984 -7986.5473 -7986.5473 290.08623 290.08623 122159.93 122159.93 -216.17824 -216.17824 18000 -7831.5823 -7831.5823 -7985.3046 -7985.3046 297.38615 297.38615 122154.6 122154.6 -115.32066 -115.32066 Loop time of 30.997 on 1 procs for 1000 steps with 4000 atoms Performance: 2.787 ns/day, 8.610 hours/ns, 32.261 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.729 | 30.729 | 30.729 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064786 | 0.064786 | 0.064786 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16168 | 0.16168 | 0.16168 | 0.0 | 0.52 Other | | 0.04201 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50532e+06 ave 1.50532e+06 max 1.50532e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505324 Ave neighs/atom = 376.331 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.481600874679, Press = 0.215515892509548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7831.5823 -7831.5823 -7985.3046 -7985.3046 297.38615 297.38615 122154.6 122154.6 -115.32066 -115.32066 19000 -7838.8079 -7838.8079 -7987.1478 -7987.1478 286.97357 286.97357 122261.17 122261.17 -569.29491 -569.29491 Loop time of 32.4749 on 1 procs for 1000 steps with 4000 atoms Performance: 2.661 ns/day, 9.021 hours/ns, 30.793 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.228 | 32.228 | 32.228 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065095 | 0.065095 | 0.065095 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1599 | 0.1599 | 0.1599 | 0.0 | 0.49 Other | | 0.02201 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50529e+06 ave 1.50529e+06 max 1.50529e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505292 Ave neighs/atom = 376.323 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.423184633558, Press = 0.474455082257487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7838.8079 -7838.8079 -7987.1478 -7987.1478 286.97357 286.97357 122261.17 122261.17 -569.29491 -569.29491 20000 -7833.7081 -7833.7081 -7984.0253 -7984.0253 290.79886 290.79886 122228.57 122228.57 -351.10188 -351.10188 Loop time of 30.0081 on 1 procs for 1000 steps with 4000 atoms Performance: 2.879 ns/day, 8.336 hours/ns, 33.324 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.76 | 29.76 | 29.76 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064878 | 0.064878 | 0.064878 | 0.0 | 0.22 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.16142 | 0.16142 | 0.16142 | 0.0 | 0.54 Other | | 0.02178 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5048e+06 ave 1.5048e+06 max 1.5048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504802 Ave neighs/atom = 376.2 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.4379852403, Press = 1.72570593318605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7833.7081 -7833.7081 -7984.0253 -7984.0253 290.79886 290.79886 122228.57 122228.57 -351.10188 -351.10188 21000 -7836.7192 -7836.7192 -7987.2329 -7987.2329 291.17891 291.17891 122084.55 122084.55 37.748198 37.748198 Loop time of 30.032 on 1 procs for 1000 steps with 4000 atoms Performance: 2.877 ns/day, 8.342 hours/ns, 33.298 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.784 | 29.784 | 29.784 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064857 | 0.064857 | 0.064857 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16062 | 0.16062 | 0.16062 | 0.0 | 0.53 Other | | 0.02219 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50512e+06 ave 1.50512e+06 max 1.50512e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505118 Ave neighs/atom = 376.279 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.369451432482, Press = 2.11948484257063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7836.7192 -7836.7192 -7987.2329 -7987.2329 291.17891 291.17891 122084.55 122084.55 37.748198 37.748198 22000 -7831.7879 -7831.7879 -7983.5468 -7983.5468 293.58786 293.58786 122114.6 122114.6 54.962368 54.962368 Loop time of 29.9453 on 1 procs for 1000 steps with 4000 atoms Performance: 2.885 ns/day, 8.318 hours/ns, 33.394 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.699 | 29.699 | 29.699 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06442 | 0.06442 | 0.06442 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15998 | 0.15998 | 0.15998 | 0.0 | 0.53 Other | | 0.02226 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50587e+06 ave 1.50587e+06 max 1.50587e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505866 Ave neighs/atom = 376.466 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.286509198156, Press = 0.507643012641696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7831.7879 -7831.7879 -7983.5468 -7983.5468 293.58786 293.58786 122114.6 122114.6 54.962368 54.962368 23000 -7835.0698 -7835.0698 -7986.374 -7986.374 292.70826 292.70826 122097.26 122097.26 17.219657 17.219657 Loop time of 29.9223 on 1 procs for 1000 steps with 4000 atoms Performance: 2.887 ns/day, 8.312 hours/ns, 33.420 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.676 | 29.676 | 29.676 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064953 | 0.064953 | 0.064953 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15985 | 0.15985 | 0.15985 | 0.0 | 0.53 Other | | 0.02187 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50571e+06 ave 1.50571e+06 max 1.50571e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505712 Ave neighs/atom = 376.428 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.307475172101, Press = 0.758234124923333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7835.0698 -7835.0698 -7986.374 -7986.374 292.70826 292.70826 122097.26 122097.26 17.219657 17.219657 24000 -7833.3377 -7833.3377 -7983.5403 -7983.5403 290.57708 290.57708 122167.14 122167.14 -136.89777 -136.89777 Loop time of 29.9345 on 1 procs for 1000 steps with 4000 atoms Performance: 2.886 ns/day, 8.315 hours/ns, 33.406 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.689 | 29.689 | 29.689 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064261 | 0.064261 | 0.064261 | 0.0 | 0.21 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15909 | 0.15909 | 0.15909 | 0.0 | 0.53 Other | | 0.02199 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50584e+06 ave 1.50584e+06 max 1.50584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505842 Ave neighs/atom = 376.461 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.24397143193, Press = 1.32416568742588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7833.3377 -7833.3377 -7983.5403 -7983.5403 290.57708 290.57708 122167.14 122167.14 -136.89777 -136.89777 25000 -7833.8085 -7833.8085 -7987.6577 -7987.6577 297.63188 297.63188 121934.9 121934.9 551.4865 551.4865 Loop time of 29.9681 on 1 procs for 1000 steps with 4000 atoms Performance: 2.883 ns/day, 8.324 hours/ns, 33.369 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.722 | 29.722 | 29.722 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065298 | 0.065298 | 0.065298 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15917 | 0.15917 | 0.15917 | 0.0 | 0.53 Other | | 0.0218 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50554e+06 ave 1.50554e+06 max 1.50554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505544 Ave neighs/atom = 376.386 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.287471890792, Press = 1.68241106090919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7833.8085 -7833.8085 -7987.6577 -7987.6577 297.63188 297.63188 121934.9 121934.9 551.4865 551.4865 26000 -7835.1127 -7835.1127 -7985.7843 -7985.7843 291.4845 291.4845 121823.08 121823.08 972.02803 972.02803 Loop time of 29.9227 on 1 procs for 1000 steps with 4000 atoms Performance: 2.887 ns/day, 8.312 hours/ns, 33.419 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.677 | 29.677 | 29.677 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064986 | 0.064986 | 0.064986 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15927 | 0.15927 | 0.15927 | 0.0 | 0.53 Other | | 0.02185 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50655e+06 ave 1.50655e+06 max 1.50655e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506554 Ave neighs/atom = 376.639 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.299253845833, Press = 0.334772654661639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7835.1127 -7835.1127 -7985.7843 -7985.7843 291.4845 291.4845 121823.08 121823.08 972.02803 972.02803 27000 -7836.455 -7836.455 -7986.1918 -7986.1918 289.67606 289.67606 121999.76 121999.76 342.62703 342.62703 Loop time of 29.9523 on 1 procs for 1000 steps with 4000 atoms Performance: 2.885 ns/day, 8.320 hours/ns, 33.386 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.707 | 29.707 | 29.707 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064743 | 0.064743 | 0.064743 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15888 | 0.15888 | 0.15888 | 0.0 | 0.53 Other | | 0.02186 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50729e+06 ave 1.50729e+06 max 1.50729e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507290 Ave neighs/atom = 376.822 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 122119.977011127 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0