# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.611072969436653*${_u_distance} variable latticeconst_converted equal 5.611072969436653*1 lattice fcc ${latticeconst_converted} lattice fcc 5.61107296943665 Lattice spacing in x,y,z = 5.61107 5.61107 5.61107 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.1107 56.1107 56.1107) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000430107 secs variable mass_converted equal 140.116*${_u_mass} variable mass_converted equal 140.116*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Ce mass 1 ${mass_converted} mass 1 140.116 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 176659.80618122 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 176659.80618122/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 176659.80618122/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 176659.80618122/(1*1*${_u_distance}) variable V0_metal equal 176659.80618122/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 176659.80618122*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 176659.80618122 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 18.26 | 18.26 | 18.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -85410.524 -85410.524 -85582.733 -85582.733 333.15 333.15 176659.81 176659.81 1041.351 1041.351 1000 -85230.171 -85230.171 -85413.673 -85413.673 354.99877 354.99877 176866.6 176866.6 1798.0124 1798.0124 Loop time of 47.2524 on 1 procs for 1000 steps with 4000 atoms Performance: 1.828 ns/day, 13.126 hours/ns, 21.163 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.652 | 46.652 | 46.652 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22119 | 0.22119 | 0.22119 | 0.0 | 0.47 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.35252 | 0.35252 | 0.35252 | 0.0 | 0.75 Other | | 0.02614 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 3.16e+06 ave 3.16e+06 max 3.16e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160000 Ave neighs/atom = 790 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -85230.171 -85230.171 -85413.673 -85413.673 354.99877 354.99877 176866.6 176866.6 1798.0124 1798.0124 2000 -85238.058 -85238.058 -85410.651 -85410.651 333.89395 333.89395 176996.76 176996.76 -2784.5908 -2784.5908 Loop time of 50.7531 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.098 hours/ns, 19.703 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.049 | 50.049 | 50.049 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18125 | 0.18125 | 0.18125 | 0.0 | 0.36 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.43645 | 0.43645 | 0.43645 | 0.0 | 0.86 Other | | 0.08595 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16196e+06 ave 3.16196e+06 max 3.16196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161956 Ave neighs/atom = 790.489 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -85238.058 -85238.058 -85410.651 -85410.651 333.89395 333.89395 176996.76 176996.76 -2784.5908 -2784.5908 3000 -85239.924 -85239.924 -85415.549 -85415.549 339.75792 339.75792 176963.68 176963.68 -1797.2199 -1797.2199 Loop time of 50.4098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.714 ns/day, 14.003 hours/ns, 19.837 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.628 | 49.628 | 49.628 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32047 | 0.32047 | 0.32047 | 0.0 | 0.64 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.43614 | 0.43614 | 0.43614 | 0.0 | 0.87 Other | | 0.02553 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16147e+06 ave 3.16147e+06 max 3.16147e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161468 Ave neighs/atom = 790.367 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -85239.924 -85239.924 -85415.549 -85415.549 339.75792 339.75792 176963.68 176963.68 -1797.2199 -1797.2199 4000 -85233.257 -85233.257 -85418.48 -85418.48 358.32827 358.32827 176844.93 176844.93 2361.9409 2361.9409 Loop time of 49.6198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.741 ns/day, 13.783 hours/ns, 20.153 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.947 | 48.947 | 48.947 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30086 | 0.30086 | 0.30086 | 0.0 | 0.61 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.32623 | 0.32623 | 0.32623 | 0.0 | 0.66 Other | | 0.04589 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16128e+06 ave 3.16128e+06 max 3.16128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161280 Ave neighs/atom = 790.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -85233.257 -85233.257 -85418.48 -85418.48 358.32827 358.32827 176844.93 176844.93 2361.9409 2361.9409 5000 -85241.822 -85241.822 -85409.434 -85409.434 324.25635 324.25635 176878.22 176878.22 1517.6095 1517.6095 Loop time of 57.5652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.501 ns/day, 15.990 hours/ns, 17.372 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.498 | 56.498 | 56.498 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36262 | 0.36262 | 0.36262 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.61845 | 0.61845 | 0.61845 | 0.0 | 1.07 Other | | 0.08576 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16133e+06 ave 3.16133e+06 max 3.16133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161332 Ave neighs/atom = 790.333 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 329.386627811488, Press = 126.200821776956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -85241.822 -85241.822 -85409.434 -85409.434 324.25635 324.25635 176878.22 176878.22 1517.6095 1517.6095 6000 -85233.942 -85233.942 -85407.371 -85407.371 335.50964 335.50964 176921.34 176921.34 85.459955 85.459955 Loop time of 58.951 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.375 hours/ns, 16.963 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.312 | 58.312 | 58.312 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28181 | 0.28181 | 0.28181 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33128 | 0.33128 | 0.33128 | 0.0 | 0.56 Other | | 0.02572 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16176e+06 ave 3.16176e+06 max 3.16176e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161762 Ave neighs/atom = 790.441 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.91024566762, Press = 2.06993616464475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -85233.942 -85233.942 -85407.371 -85407.371 335.50964 335.50964 176921.34 176921.34 85.459955 85.459955 7000 -85239.208 -85239.208 -85410.192 -85410.192 330.78059 330.78059 176882.81 176882.81 1314.4249 1314.4249 Loop time of 55.9284 on 1 procs for 1000 steps with 4000 atoms Performance: 1.545 ns/day, 15.536 hours/ns, 17.880 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.2 | 55.2 | 55.2 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25056 | 0.25056 | 0.25056 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43148 | 0.43148 | 0.43148 | 0.0 | 0.77 Other | | 0.04589 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16172e+06 ave 3.16172e+06 max 3.16172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161724 Ave neighs/atom = 790.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.852264270638, Press = 10.8462440846863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -85239.208 -85239.208 -85410.192 -85410.192 330.78059 330.78059 176882.81 176882.81 1314.4249 1314.4249 8000 -85237.544 -85237.544 -85411.671 -85411.671 336.86072 336.86072 176963.66 176963.66 -1616.9129 -1616.9129 Loop time of 56.1188 on 1 procs for 1000 steps with 4000 atoms Performance: 1.540 ns/day, 15.589 hours/ns, 17.819 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.35 | 55.35 | 55.35 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26143 | 0.26143 | 0.26143 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44082 | 0.44082 | 0.44082 | 0.0 | 0.79 Other | | 0.06603 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16202e+06 ave 3.16202e+06 max 3.16202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3162016 Ave neighs/atom = 790.504 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.988166874273, Press = -4.02144834696771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -85237.544 -85237.544 -85411.671 -85411.671 336.86072 336.86072 176963.66 176963.66 -1616.9129 -1616.9129 9000 -85234.547 -85234.547 -85408.703 -85408.703 336.91554 336.91554 176903.53 176903.53 669.64743 669.64743 Loop time of 56.7167 on 1 procs for 1000 steps with 4000 atoms Performance: 1.523 ns/day, 15.755 hours/ns, 17.631 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.847 | 55.847 | 55.847 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30163 | 0.30163 | 0.30163 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48221 | 0.48221 | 0.48221 | 0.0 | 0.85 Other | | 0.08611 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16144e+06 ave 3.16144e+06 max 3.16144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161444 Ave neighs/atom = 790.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.899733888016, Press = 2.17023431330933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -85234.547 -85234.547 -85408.703 -85408.703 336.91554 336.91554 176903.53 176903.53 669.64743 669.64743 10000 -85236.311 -85236.311 -85406.584 -85406.584 329.40431 329.40431 176880.2 176880.2 1575.8727 1575.8727 Loop time of 55.7234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.479 hours/ns, 17.946 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.995 | 54.995 | 54.995 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28146 | 0.28146 | 0.28146 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42146 | 0.42146 | 0.42146 | 0.0 | 0.76 Other | | 0.0258 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16166e+06 ave 3.16166e+06 max 3.16166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161664 Ave neighs/atom = 790.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.16589440858, Press = -0.858980946354151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -85236.311 -85236.311 -85406.584 -85406.584 329.40431 329.40431 176880.2 176880.2 1575.8727 1575.8727 11000 -85234.809 -85234.809 -85406.221 -85406.221 331.60819 331.60819 176877.27 176877.27 1714.4964 1714.4964 Loop time of 53.4246 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.840 hours/ns, 18.718 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.555 | 52.555 | 52.555 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34176 | 0.34176 | 0.34176 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50193 | 0.50193 | 0.50193 | 0.0 | 0.94 Other | | 0.02586 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16187e+06 ave 3.16187e+06 max 3.16187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161868 Ave neighs/atom = 790.467 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.159628346236, Press = 2.70071722979428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -85234.809 -85234.809 -85406.221 -85406.221 331.60819 331.60819 176877.27 176877.27 1714.4964 1714.4964 12000 -85242.651 -85242.651 -85414.695 -85414.695 332.8293 332.8293 176969.64 176969.64 -1986.6772 -1986.6772 Loop time of 50.5822 on 1 procs for 1000 steps with 4000 atoms Performance: 1.708 ns/day, 14.051 hours/ns, 19.770 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.851 | 49.851 | 49.851 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20193 | 0.20193 | 0.20193 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44333 | 0.44333 | 0.44333 | 0.0 | 0.88 Other | | 0.08603 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16203e+06 ave 3.16203e+06 max 3.16203e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3162030 Ave neighs/atom = 790.508 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.855281014188, Press = -0.163959522029843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -85242.651 -85242.651 -85414.695 -85414.695 332.8293 332.8293 176969.64 176969.64 -1986.6772 -1986.6772 13000 -85238.358 -85238.358 -85411.711 -85411.711 335.36294 335.36294 176939.26 176939.26 -746.98327 -746.98327 Loop time of 46.4595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.860 ns/day, 12.905 hours/ns, 21.524 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.731 | 45.731 | 45.731 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26125 | 0.26125 | 0.26125 | 0.0 | 0.56 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.42132 | 0.42132 | 0.42132 | 0.0 | 0.91 Other | | 0.04579 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1615e+06 ave 3.1615e+06 max 3.1615e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161502 Ave neighs/atom = 790.375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.82778044391, Press = -0.27784721706903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -85238.358 -85238.358 -85411.711 -85411.711 335.36294 335.36294 176939.26 176939.26 -746.98327 -746.98327 14000 -85237.496 -85237.496 -85408.819 -85408.819 331.43621 331.43621 176922.74 176922.74 -24.529676 -24.529676 Loop time of 47.4678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.820 ns/day, 13.185 hours/ns, 21.067 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.758 | 46.758 | 46.758 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30256 | 0.30256 | 0.30256 | 0.0 | 0.64 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.3016 | 0.3016 | 0.3016 | 0.0 | 0.64 Other | | 0.1061 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1614e+06 ave 3.1614e+06 max 3.1614e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161398 Ave neighs/atom = 790.35 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.750266205188, Press = 0.17225845208383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -85237.496 -85237.496 -85408.819 -85408.819 331.43621 331.43621 176922.74 176922.74 -24.529676 -24.529676 15000 -85237.175 -85237.175 -85411.074 -85411.074 336.41993 336.41993 176932.33 176932.33 -469.39842 -469.39842 Loop time of 44.4922 on 1 procs for 1000 steps with 4000 atoms Performance: 1.942 ns/day, 12.359 hours/ns, 22.476 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.903 | 43.903 | 43.903 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16145 | 0.16145 | 0.16145 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38189 | 0.38189 | 0.38189 | 0.0 | 0.86 Other | | 0.04574 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16162e+06 ave 3.16162e+06 max 3.16162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161624 Ave neighs/atom = 790.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.880684720064, Press = -2.04536447027981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -85237.175 -85237.175 -85411.074 -85411.074 336.41993 336.41993 176932.33 176932.33 -469.39842 -469.39842 16000 -85236.352 -85236.352 -85405.358 -85405.358 326.95345 326.95345 176859.52 176859.52 2370.5248 2370.5248 Loop time of 43.4914 on 1 procs for 1000 steps with 4000 atoms Performance: 1.987 ns/day, 12.081 hours/ns, 22.993 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.885 | 42.885 | 42.885 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19779 | 0.19779 | 0.19779 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36266 | 0.36266 | 0.36266 | 0.0 | 0.83 Other | | 0.04578 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16152e+06 ave 3.16152e+06 max 3.16152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161520 Ave neighs/atom = 790.38 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.80448591763, Press = 2.54281508486971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -85236.352 -85236.352 -85405.358 -85405.358 326.95345 326.95345 176859.52 176859.52 2370.5248 2370.5248 17000 -85243.241 -85243.241 -85414.15 -85414.15 330.6344 330.6344 176930.95 176930.95 -578.80463 -578.80463 Loop time of 43.2097 on 1 procs for 1000 steps with 4000 atoms Performance: 2.000 ns/day, 12.003 hours/ns, 23.143 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.712 | 42.712 | 42.712 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1409 | 0.1409 | 0.1409 | 0.0 | 0.33 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.31071 | 0.31071 | 0.31071 | 0.0 | 0.72 Other | | 0.04572 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16259e+06 ave 3.16259e+06 max 3.16259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3162594 Ave neighs/atom = 790.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.768269981109, Press = -0.377620143120745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -85243.241 -85243.241 -85414.15 -85414.15 330.6344 330.6344 176930.95 176930.95 -578.80463 -578.80463 18000 -85236.675 -85236.675 -85407.92 -85407.92 331.28557 331.28557 176868.62 176868.62 1937.352 1937.352 Loop time of 40.0917 on 1 procs for 1000 steps with 4000 atoms Performance: 2.155 ns/day, 11.137 hours/ns, 24.943 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.623 | 39.623 | 39.623 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16076 | 0.16076 | 0.16076 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28232 | 0.28232 | 0.28232 | 0.0 | 0.70 Other | | 0.02567 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16162e+06 ave 3.16162e+06 max 3.16162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161616 Ave neighs/atom = 790.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.668067537888, Press = 0.276585634351552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -85236.675 -85236.675 -85407.92 -85407.92 331.28557 331.28557 176868.62 176868.62 1937.352 1937.352 19000 -85242.754 -85242.754 -85411.664 -85411.664 326.76751 326.76751 176946.72 176946.72 -1033.813 -1033.813 Loop time of 47.4701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.820 ns/day, 13.186 hours/ns, 21.066 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.787 | 46.787 | 46.787 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27375 | 0.27375 | 0.27375 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38313 | 0.38313 | 0.38313 | 0.0 | 0.81 Other | | 0.02607 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16209e+06 ave 3.16209e+06 max 3.16209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3162094 Ave neighs/atom = 790.524 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.549603766654, Press = -1.07953159448516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -85242.754 -85242.754 -85411.664 -85411.664 326.76751 326.76751 176946.72 176946.72 -1033.813 -1033.813 20000 -85240.739 -85240.739 -85412.437 -85412.437 332.1605 332.1605 176862.42 176862.42 1947.1169 1947.1169 Loop time of 50.6445 on 1 procs for 1000 steps with 4000 atoms Performance: 1.706 ns/day, 14.068 hours/ns, 19.745 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.081 | 50.081 | 50.081 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20403 | 0.20403 | 0.20403 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31369 | 0.31369 | 0.31369 | 0.0 | 0.62 Other | | 0.04589 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1614e+06 ave 3.1614e+06 max 3.1614e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161400 Ave neighs/atom = 790.35 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.600556910547, Press = 0.957713518181901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -85240.739 -85240.739 -85412.437 -85412.437 332.1605 332.1605 176862.42 176862.42 1947.1169 1947.1169 21000 -85234.488 -85234.488 -85405.98 -85405.98 331.76291 331.76291 176906.97 176906.97 656.81906 656.81906 Loop time of 48.2489 on 1 procs for 1000 steps with 4000 atoms Performance: 1.791 ns/day, 13.402 hours/ns, 20.726 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.666 | 47.666 | 47.666 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19363 | 0.19363 | 0.19363 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30265 | 0.30265 | 0.30265 | 0.0 | 0.63 Other | | 0.08614 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16232e+06 ave 3.16232e+06 max 3.16232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3162322 Ave neighs/atom = 790.581 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.76133056786, Press = -0.143450345088661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -85234.488 -85234.488 -85405.98 -85405.98 331.76291 331.76291 176906.97 176906.97 656.81906 656.81906 22000 -85241.243 -85241.243 -85407.299 -85407.299 321.24633 321.24633 176944.26 176944.26 -760.6395 -760.6395 Loop time of 47.2476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.829 ns/day, 13.124 hours/ns, 21.165 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.613 | 46.613 | 46.613 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18256 | 0.18256 | 0.18256 | 0.0 | 0.39 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.39644 | 0.39644 | 0.39644 | 0.0 | 0.84 Other | | 0.05598 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16188e+06 ave 3.16188e+06 max 3.16188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161880 Ave neighs/atom = 790.47 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.805573464213, Press = 0.619523572078855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -85241.243 -85241.243 -85407.299 -85407.299 321.24633 321.24633 176944.26 176944.26 -760.6395 -760.6395 23000 -85236.146 -85236.146 -85408.702 -85408.702 333.82119 333.82119 176921.29 176921.29 19.978337 19.978337 Loop time of 50.4563 on 1 procs for 1000 steps with 4000 atoms Performance: 1.712 ns/day, 14.016 hours/ns, 19.819 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.834 | 49.834 | 49.834 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21308 | 0.21308 | 0.21308 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36344 | 0.36344 | 0.36344 | 0.0 | 0.72 Other | | 0.04601 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1617e+06 ave 3.1617e+06 max 3.1617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161704 Ave neighs/atom = 790.426 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.789590479446, Press = -0.49156706012556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -85236.146 -85236.146 -85408.702 -85408.702 333.82119 333.82119 176921.29 176921.29 19.978337 19.978337 24000 -85233.285 -85233.285 -85407.62 -85407.62 337.26227 337.26227 176934.79 176934.79 -392.86277 -392.86277 Loop time of 51.6946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.671 ns/day, 14.360 hours/ns, 19.344 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.949 | 50.949 | 50.949 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20178 | 0.20178 | 0.20178 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49723 | 0.49723 | 0.49723 | 0.0 | 0.96 Other | | 0.04642 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16175e+06 ave 3.16175e+06 max 3.16175e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161750 Ave neighs/atom = 790.438 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.764261250967, Press = -0.0911525363893576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -85233.285 -85233.285 -85407.62 -85407.62 337.26227 337.26227 176934.79 176934.79 -392.86277 -392.86277 25000 -85239.801 -85239.801 -85413.702 -85413.702 336.42355 336.42355 176934.68 176934.68 -680.23175 -680.23175 Loop time of 49.4278 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.730 hours/ns, 20.232 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.785 | 48.785 | 48.785 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24356 | 0.24356 | 0.24356 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31298 | 0.31298 | 0.31298 | 0.0 | 0.63 Other | | 0.08631 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16183e+06 ave 3.16183e+06 max 3.16183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161834 Ave neighs/atom = 790.458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.84645407915, Press = 0.329680060723454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -85239.801 -85239.801 -85413.702 -85413.702 336.42355 336.42355 176934.68 176934.68 -680.23175 -680.23175 26000 -85234.62 -85234.62 -85408.514 -85408.514 336.41119 336.41119 176870.46 176870.46 1872.3841 1872.3841 Loop time of 49.4849 on 1 procs for 1000 steps with 4000 atoms Performance: 1.746 ns/day, 13.746 hours/ns, 20.208 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.76 | 48.76 | 48.76 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24582 | 0.24582 | 0.24582 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.37267 | 0.37267 | 0.37267 | 0.0 | 0.75 Other | | 0.1065 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16171e+06 ave 3.16171e+06 max 3.16171e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161714 Ave neighs/atom = 790.428 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.954181424435, Press = 0.758803912777498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -85234.62 -85234.62 -85408.514 -85408.514 336.41119 336.41119 176870.46 176870.46 1872.3841 1872.3841 27000 -85238.5 -85238.5 -85412.155 -85412.155 335.94652 335.94652 176881.7 176881.7 1284.6162 1284.6162 Loop time of 46.3944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.862 ns/day, 12.887 hours/ns, 21.554 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.718 | 45.718 | 45.718 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16815 | 0.16815 | 0.16815 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44136 | 0.44136 | 0.44136 | 0.0 | 0.95 Other | | 0.06641 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16206e+06 ave 3.16206e+06 max 3.16206e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3162064 Ave neighs/atom = 790.516 Neighbor list builds = 0 Dangerous builds = 0 if "${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 176920.420116925 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0