# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.431141227483749*${_u_distance} variable latticeconst_converted equal 5.431141227483749*1 lattice diamond ${latticeconst_converted} lattice diamond 5.43114122748375 Lattice spacing in x,y,z = 5.43114 5.43114 5.43114 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.3114 54.3114 54.3114) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000819921 secs variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 # specify which KIM Model to use pair_style meam/spline pair_coeff * * ./SM_662785656123_000-files/b'Si_2.meam.spline' Si Reading potential file ./SM_662785656123_000-files/b'Si_2.meam.spline' with DATE: 2012-02-01 mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160203.975152292 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160203.975152292/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160203.975152292/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160203.975152292/(1*1*${_u_distance}) variable V0_metal equal 160203.975152292/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160203.975152292*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160203.975152292 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 16 16 16 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 10.43 | 10.43 | 10.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36783.314 -36783.314 -37045.059 -37045.059 253.15 253.15 160203.98 160203.98 1745.112 1745.112 1000 -36489.849 -36489.849 -36763.384 -36763.384 264.5533 264.5533 159634.39 159634.39 -548.86577 -548.86577 Loop time of 254.908 on 1 procs for 1000 steps with 8000 atoms Performance: 0.339 ns/day, 70.808 hours/ns, 3.923 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.96 | 253.96 | 253.96 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062225 | 0.062225 | 0.062225 | 0.0 | 0.02 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.78621 | 0.78621 | 0.78621 | 0.0 | 0.31 Other | | 0.09839 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688000 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36489.849 -36489.849 -36763.384 -36763.384 264.5533 264.5533 159634.39 159634.39 -548.86577 -548.86577 2000 -36520.983 -36520.983 -36775.463 -36775.463 246.12412 246.12412 159525.34 159525.34 -18.192576 -18.192576 Loop time of 260.104 on 1 procs for 1000 steps with 8000 atoms Performance: 0.332 ns/day, 72.251 hours/ns, 3.845 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.32 | 259.32 | 259.32 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12556 | 0.12556 | 0.12556 | 0.0 | 0.05 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.59355 | 0.59355 | 0.59355 | 0.0 | 0.23 Other | | 0.05994 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342928 ave 342928 max 342928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685856 ave 685856 max 685856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685856 Ave neighs/atom = 85.732 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36520.983 -36520.983 -36775.463 -36775.463 246.12412 246.12412 159525.34 159525.34 -18.192576 -18.192576 3000 -36503.398 -36503.398 -36773.521 -36773.521 261.25255 261.25255 159625.51 159625.51 -654.09455 -654.09455 Loop time of 291.888 on 1 procs for 1000 steps with 8000 atoms Performance: 0.296 ns/day, 81.080 hours/ns, 3.426 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.07 | 291.07 | 291.07 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069389 | 0.069389 | 0.069389 | 0.0 | 0.02 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.64799 | 0.64799 | 0.64799 | 0.0 | 0.22 Other | | 0.09976 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343178 ave 343178 max 343178 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686356 ave 686356 max 686356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686356 Ave neighs/atom = 85.7945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36503.398 -36503.398 -36773.521 -36773.521 261.25255 261.25255 159625.51 159625.51 -654.09455 -654.09455 4000 -36513.479 -36513.479 -36779.276 -36779.276 257.06917 257.06917 159539.9 159539.9 168.20527 168.20527 Loop time of 278.466 on 1 procs for 1000 steps with 8000 atoms Performance: 0.310 ns/day, 77.352 hours/ns, 3.591 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.8 | 277.8 | 277.8 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1336 | 0.1336 | 0.1336 | 0.0 | 0.05 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.49381 | 0.49381 | 0.49381 | 0.0 | 0.18 Other | | 0.04237 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342970 ave 342970 max 342970 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685940 ave 685940 max 685940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685940 Ave neighs/atom = 85.7425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36513.479 -36513.479 -36779.276 -36779.276 257.06917 257.06917 159539.9 159539.9 168.20527 168.20527 5000 -36507.959 -36507.959 -36770.661 -36770.661 254.07567 254.07567 159700.31 159700.31 -883.8146 -883.8146 Loop time of 276.977 on 1 procs for 1000 steps with 8000 atoms Performance: 0.312 ns/day, 76.938 hours/ns, 3.610 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.09 | 276.09 | 276.09 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13048 | 0.13048 | 0.13048 | 0.0 | 0.05 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.63402 | 0.63402 | 0.63402 | 0.0 | 0.23 Other | | 0.1189 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343183 ave 343183 max 343183 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686366 ave 686366 max 686366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686366 Ave neighs/atom = 85.7957 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.198135686665, Press = 410.027867000807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36507.959 -36507.959 -36770.661 -36770.661 254.07567 254.07567 159700.31 159700.31 -883.8146 -883.8146 6000 -36510.547 -36510.547 -36774.779 -36774.779 255.55573 255.55573 159512.23 159512.23 293.8734 293.8734 Loop time of 271.443 on 1 procs for 1000 steps with 8000 atoms Performance: 0.318 ns/day, 75.401 hours/ns, 3.684 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.54 | 270.54 | 270.54 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14972 | 0.14972 | 0.14972 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.6826 | 0.6826 | 0.6826 | 0.0 | 0.25 Other | | 0.07319 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343009 ave 343009 max 343009 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686018 ave 686018 max 686018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686018 Ave neighs/atom = 85.7523 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.929735217013, Press = 19.7734765807289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36510.547 -36510.547 -36774.779 -36774.779 255.55573 255.55573 159512.23 159512.23 293.8734 293.8734 7000 -36509.23 -36509.23 -36771.93 -36771.93 254.07351 254.07351 159695.07 159695.07 -864.27195 -864.27195 Loop time of 232.963 on 1 procs for 1000 steps with 8000 atoms Performance: 0.371 ns/day, 64.712 hours/ns, 4.293 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.12 | 232.12 | 232.12 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10864 | 0.10864 | 0.10864 | 0.0 | 0.05 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.67482 | 0.67482 | 0.67482 | 0.0 | 0.29 Other | | 0.06312 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343133 ave 343133 max 343133 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686266 ave 686266 max 686266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686266 Ave neighs/atom = 85.7832 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191060868914, Press = 10.0049456786416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36509.23 -36509.23 -36771.93 -36771.93 254.07351 254.07351 159695.07 159695.07 -864.27195 -864.27195 8000 -36509.848 -36509.848 -36770.766 -36770.766 252.35018 252.35018 159529.9 159529.9 -203.32828 -203.32828 Loop time of 216.464 on 1 procs for 1000 steps with 8000 atoms Performance: 0.399 ns/day, 60.129 hours/ns, 4.620 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.71 | 215.71 | 215.71 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12874 | 0.12874 | 0.12874 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.5142 | 0.5142 | 0.5142 | 0.0 | 0.24 Other | | 0.1116 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343058 ave 343058 max 343058 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686116 ave 686116 max 686116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686116 Ave neighs/atom = 85.7645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.069534952441, Press = 3.51683581977728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36509.848 -36509.848 -36770.766 -36770.766 252.35018 252.35018 159529.9 159529.9 -203.32828 -203.32828 9000 -36511.653 -36511.653 -36772.759 -36772.759 252.53206 252.53206 159677.47 159677.47 -851.45042 -851.45042 Loop time of 211.478 on 1 procs for 1000 steps with 8000 atoms Performance: 0.409 ns/day, 58.744 hours/ns, 4.729 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.73 | 210.73 | 210.73 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10744 | 0.10744 | 0.10744 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.55247 | 0.55247 | 0.55247 | 0.0 | 0.26 Other | | 0.09055 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342960 ave 342960 max 342960 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685920 ave 685920 max 685920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685920 Ave neighs/atom = 85.74 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188826745183, Press = 5.82227590727046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36511.653 -36511.653 -36772.759 -36772.759 252.53206 252.53206 159677.47 159677.47 -851.45042 -851.45042 10000 -36506.764 -36506.764 -36770.817 -36770.817 255.38204 255.38204 159517.32 159517.32 67.995051 67.995051 Loop time of 210.878 on 1 procs for 1000 steps with 8000 atoms Performance: 0.410 ns/day, 58.577 hours/ns, 4.742 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.19 | 210.19 | 210.19 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067706 | 0.067706 | 0.067706 | 0.0 | 0.03 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.53691 | 0.53691 | 0.53691 | 0.0 | 0.25 Other | | 0.08187 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342985 ave 342985 max 342985 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685970 ave 685970 max 685970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685970 Ave neighs/atom = 85.7463 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.126970467929, Press = 3.85088835286325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36506.764 -36506.764 -36770.817 -36770.817 255.38204 255.38204 159517.32 159517.32 67.995051 67.995051 11000 -36511.064 -36511.064 -36769.378 -36769.378 249.83196 249.83196 159451.96 159451.96 183.10809 183.10809 Loop time of 235.168 on 1 procs for 1000 steps with 8000 atoms Performance: 0.367 ns/day, 65.325 hours/ns, 4.252 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.37 | 234.37 | 234.37 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091203 | 0.091203 | 0.091203 | 0.0 | 0.04 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.62 | 0.62 | 0.62 | 0.0 | 0.26 Other | | 0.08309 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343016 ave 343016 max 343016 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686032 ave 686032 max 686032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686032 Ave neighs/atom = 85.754 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.205147177903, Press = 2.43343836638836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36511.064 -36511.064 -36769.378 -36769.378 249.83196 249.83196 159451.96 159451.96 183.10809 183.10809 12000 -36506.813 -36506.813 -36770.857 -36770.857 255.37424 255.37424 159456.67 159456.67 121.01108 121.01108 Loop time of 263.394 on 1 procs for 1000 steps with 8000 atoms Performance: 0.328 ns/day, 73.165 hours/ns, 3.797 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.72 | 262.72 | 262.72 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088912 | 0.088912 | 0.088912 | 0.0 | 0.03 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.52104 | 0.52104 | 0.52104 | 0.0 | 0.20 Other | | 0.06225 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343021 ave 343021 max 343021 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686042 ave 686042 max 686042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686042 Ave neighs/atom = 85.7553 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.382516587632, Press = 1.10588412979074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36506.813 -36506.813 -36770.857 -36770.857 255.37424 255.37424 159456.67 159456.67 121.01108 121.01108 13000 -36505.689 -36505.689 -36771.053 -36771.053 256.65056 256.65056 159558.74 159558.74 -225.13851 -225.13851 Loop time of 238.926 on 1 procs for 1000 steps with 8000 atoms Performance: 0.362 ns/day, 66.368 hours/ns, 4.185 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.24 | 238.24 | 238.24 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090354 | 0.090354 | 0.090354 | 0.0 | 0.04 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.53606 | 0.53606 | 0.53606 | 0.0 | 0.22 Other | | 0.06372 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342960 ave 342960 max 342960 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685920 ave 685920 max 685920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685920 Ave neighs/atom = 85.74 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.387547395809, Press = 1.88068434567352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36505.689 -36505.689 -36771.053 -36771.053 256.65056 256.65056 159558.74 159558.74 -225.13851 -225.13851 14000 -36513.934 -36513.934 -36775.021 -36775.021 252.51356 252.51356 159605.59 159605.59 -550.67801 -550.67801 Loop time of 221.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.391 ns/day, 61.406 hours/ns, 4.524 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.35 | 220.35 | 220.35 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12691 | 0.12691 | 0.12691 | 0.0 | 0.06 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.48191 | 0.48191 | 0.48191 | 0.0 | 0.22 Other | | 0.1022 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342968 ave 342968 max 342968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685936 ave 685936 max 685936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685936 Ave neighs/atom = 85.742 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.427501064392, Press = -1.04194216678052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36513.934 -36513.934 -36775.021 -36775.021 252.51356 252.51356 159605.59 159605.59 -550.67801 -550.67801 15000 -36507.726 -36507.726 -36772.287 -36772.287 255.87322 255.87322 159548.91 159548.91 -170.2552 -170.2552 Loop time of 248.531 on 1 procs for 1000 steps with 8000 atoms Performance: 0.348 ns/day, 69.037 hours/ns, 4.024 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.95 | 247.95 | 247.95 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.05 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.42153 | 0.42153 | 0.42153 | 0.0 | 0.17 Other | | 0.03791 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342943 ave 342943 max 342943 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685886 ave 685886 max 685886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685886 Ave neighs/atom = 85.7357 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.395814461314, Press = 0.101304869967891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36507.726 -36507.726 -36772.287 -36772.287 255.87322 255.87322 159548.91 159548.91 -170.2552 -170.2552 16000 -36509.167 -36509.167 -36773.407 -36773.407 255.56335 255.56335 159522.78 159522.78 -33.401153 -33.401153 Loop time of 249.943 on 1 procs for 1000 steps with 8000 atoms Performance: 0.346 ns/day, 69.429 hours/ns, 4.001 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.2 | 249.2 | 249.2 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14178 | 0.14178 | 0.14178 | 0.0 | 0.06 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.5652 | 0.5652 | 0.5652 | 0.0 | 0.23 Other | | 0.03845 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343022 ave 343022 max 343022 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686044 ave 686044 max 686044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686044 Ave neighs/atom = 85.7555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.372847449241, Press = -0.305292857000984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36509.167 -36509.167 -36773.407 -36773.407 255.56335 255.56335 159522.78 159522.78 -33.401153 -33.401153 17000 -36508.45 -36508.45 -36768.735 -36768.735 251.73831 251.73831 159522.83 159522.83 -118.91269 -118.91269 Loop time of 249.217 on 1 procs for 1000 steps with 8000 atoms Performance: 0.347 ns/day, 69.227 hours/ns, 4.013 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.48 | 248.48 | 248.48 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10232 | 0.10232 | 0.10232 | 0.0 | 0.04 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.55455 | 0.55455 | 0.55455 | 0.0 | 0.22 Other | | 0.07804 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343013 ave 343013 max 343013 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686026 ave 686026 max 686026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686026 Ave neighs/atom = 85.7532 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.448658719786, Press = 1.25659261346552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36508.45 -36508.45 -36768.735 -36768.735 251.73831 251.73831 159522.83 159522.83 -118.91269 -118.91269 18000 -36507.354 -36507.354 -36771.981 -36771.981 255.93737 255.93737 159530.99 159530.99 -229.95856 -229.95856 Loop time of 264.207 on 1 procs for 1000 steps with 8000 atoms Performance: 0.327 ns/day, 73.391 hours/ns, 3.785 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.48 | 263.48 | 263.48 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10158 | 0.10158 | 0.10158 | 0.0 | 0.04 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.54932 | 0.54932 | 0.54932 | 0.0 | 0.21 Other | | 0.07812 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342989 ave 342989 max 342989 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685978 ave 685978 max 685978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685978 Ave neighs/atom = 85.7472 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.4559599818, Press = 0.927691000867367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36507.354 -36507.354 -36771.981 -36771.981 255.93737 255.93737 159530.99 159530.99 -229.95856 -229.95856 19000 -36513.809 -36513.809 -36774.433 -36774.433 252.06529 252.06529 159475.1 159475.1 162.92862 162.92862 Loop time of 275.322 on 1 procs for 1000 steps with 8000 atoms Performance: 0.314 ns/day, 76.478 hours/ns, 3.632 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.4 | 274.4 | 274.4 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12189 | 0.12189 | 0.12189 | 0.0 | 0.04 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.70054 | 0.70054 | 0.70054 | 0.0 | 0.25 Other | | 0.09847 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342963 ave 342963 max 342963 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685926 ave 685926 max 685926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685926 Ave neighs/atom = 85.7408 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.502169392773, Press = 2.88159191628216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36513.809 -36513.809 -36774.433 -36774.433 252.06529 252.06529 159475.1 159475.1 162.92862 162.92862 20000 -36508.96 -36508.96 -36775.036 -36775.036 257.3395 257.3395 159533.77 159533.77 -23.859583 -23.859583 Loop time of 268.899 on 1 procs for 1000 steps with 8000 atoms Performance: 0.321 ns/day, 74.694 hours/ns, 3.719 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.04 | 268.04 | 268.04 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1418 | 0.1418 | 0.1418 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.64251 | 0.64251 | 0.64251 | 0.0 | 0.24 Other | | 0.0777 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343031 ave 343031 max 343031 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686062 ave 686062 max 686062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686062 Ave neighs/atom = 85.7578 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.467357769817, Press = 1.61019709929356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36508.96 -36508.96 -36775.036 -36775.036 257.3395 257.3395 159533.77 159533.77 -23.859583 -23.859583 21000 -36514.961 -36514.961 -36771.691 -36771.691 248.29967 248.29967 159526.08 159526.08 -134.93914 -134.93914 Loop time of 236.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.365 ns/day, 65.714 hours/ns, 4.227 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.9 | 235.9 | 235.9 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.05 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47067 | 0.47067 | 0.47067 | 0.0 | 0.20 Other | | 0.08219 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343041 ave 343041 max 343041 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686082 ave 686082 max 686082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686082 Ave neighs/atom = 85.7602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.391214732579, Press = 1.63727280280811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36514.961 -36514.961 -36771.691 -36771.691 248.29967 248.29967 159526.08 159526.08 -134.93914 -134.93914 22000 -36509.447 -36509.447 -36769.851 -36769.851 251.85342 251.85342 159512.84 159512.84 39.887863 39.887863 Loop time of 219.902 on 1 procs for 1000 steps with 8000 atoms Performance: 0.393 ns/day, 61.084 hours/ns, 4.547 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.18 | 219.18 | 219.18 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083045 | 0.083045 | 0.083045 | 0.0 | 0.04 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.58332 | 0.58332 | 0.58332 | 0.0 | 0.27 Other | | 0.05889 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343020 ave 343020 max 343020 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686040 ave 686040 max 686040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686040 Ave neighs/atom = 85.755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.351688407456, Press = 1.83368694066434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36509.447 -36509.447 -36769.851 -36769.851 251.85342 251.85342 159512.84 159512.84 39.887863 39.887863 23000 -36509.194 -36509.194 -36772.954 -36772.954 255.09901 255.09901 159476.48 159476.48 378.87762 378.87762 Loop time of 205.238 on 1 procs for 1000 steps with 8000 atoms Performance: 0.421 ns/day, 57.011 hours/ns, 4.872 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.61 | 204.61 | 204.61 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10228 | 0.10228 | 0.10228 | 0.0 | 0.05 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.48538 | 0.48538 | 0.48538 | 0.0 | 0.24 Other | | 0.03981 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343042 ave 343042 max 343042 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686084 ave 686084 max 686084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686084 Ave neighs/atom = 85.7605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.342543609704, Press = 1.25092000140895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36509.194 -36509.194 -36772.954 -36772.954 255.09901 255.09901 159476.48 159476.48 378.87762 378.87762 24000 -36510.178 -36510.178 -36772.723 -36772.723 253.92381 253.92381 159482.23 159482.23 159.82939 159.82939 Loop time of 193.691 on 1 procs for 1000 steps with 8000 atoms Performance: 0.446 ns/day, 53.803 hours/ns, 5.163 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193 | 193 | 193 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1254 | 0.1254 | 0.1254 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.48769 | 0.48769 | 0.48769 | 0.0 | 0.25 Other | | 0.0814 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343073 ave 343073 max 343073 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686146 ave 686146 max 686146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686146 Ave neighs/atom = 85.7682 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.3985881811, Press = 0.908078521176312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36510.178 -36510.178 -36772.723 -36772.723 253.92381 253.92381 159482.23 159482.23 159.82939 159.82939 25000 -36515.908 -36515.908 -36773.044 -36773.044 248.69266 248.69266 159678.32 159678.32 -1034.918 -1034.918 Loop time of 208.662 on 1 procs for 1000 steps with 8000 atoms Performance: 0.414 ns/day, 57.962 hours/ns, 4.792 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.01 | 208.01 | 208.01 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084324 | 0.084324 | 0.084324 | 0.0 | 0.04 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.50462 | 0.50462 | 0.50462 | 0.0 | 0.24 Other | | 0.05979 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343045 ave 343045 max 343045 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686090 ave 686090 max 686090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686090 Ave neighs/atom = 85.7613 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.360311071777, Press = 0.0268927930724251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36515.908 -36515.908 -36773.044 -36773.044 248.69266 248.69266 159678.32 159678.32 -1034.918 -1034.918 26000 -36507.629 -36507.629 -36768.328 -36768.328 252.13804 252.13804 159632.53 159632.53 -754.57334 -754.57334 Loop time of 259.075 on 1 procs for 1000 steps with 8000 atoms Performance: 0.333 ns/day, 71.965 hours/ns, 3.860 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.12 | 258.12 | 258.12 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18297 | 0.18297 | 0.18297 | 0.0 | 0.07 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.65985 | 0.65985 | 0.65985 | 0.0 | 0.25 Other | | 0.1161 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342940 ave 342940 max 342940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685880 ave 685880 max 685880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685880 Ave neighs/atom = 85.735 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.31605010263, Press = 0.643053533025342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36507.629 -36507.629 -36768.328 -36768.328 252.13804 252.13804 159632.53 159632.53 -754.57334 -754.57334 27000 -36503.398 -36503.398 -36768.084 -36768.084 255.99496 255.99496 159629.62 159629.62 -646.25272 -646.25272 Loop time of 272.468 on 1 procs for 1000 steps with 8000 atoms Performance: 0.317 ns/day, 75.686 hours/ns, 3.670 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.49 | 271.49 | 271.49 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2005 | 0.2005 | 0.2005 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.64694 | 0.64694 | 0.64694 | 0.0 | 0.24 Other | | 0.1262 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342955 ave 342955 max 342955 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685910 ave 685910 max 685910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685910 Ave neighs/atom = 85.7387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.303745865427, Press = 0.641174242371252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36503.398 -36503.398 -36768.084 -36768.084 255.99496 255.99496 159629.62 159629.62 -646.25272 -646.25272 28000 -36512.084 -36512.084 -36771.065 -36771.065 250.47681 250.47681 159541.37 159541.37 -261.76664 -261.76664 Loop time of 244.772 on 1 procs for 1000 steps with 8000 atoms Performance: 0.353 ns/day, 67.992 hours/ns, 4.085 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.21 | 244.21 | 244.21 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062156 | 0.062156 | 0.062156 | 0.0 | 0.03 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.44128 | 0.44128 | 0.44128 | 0.0 | 0.18 Other | | 0.05894 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342972 ave 342972 max 342972 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685944 ave 685944 max 685944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685944 Ave neighs/atom = 85.743 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.327000407912, Press = 1.01916203689021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36512.084 -36512.084 -36771.065 -36771.065 250.47681 250.47681 159541.37 159541.37 -261.76664 -261.76664 29000 -36504.54 -36504.54 -36769.012 -36769.012 255.78784 255.78784 159548.81 159548.81 -178.31588 -178.31588 Loop time of 247.372 on 1 procs for 1000 steps with 8000 atoms Performance: 0.349 ns/day, 68.714 hours/ns, 4.042 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.5 | 246.5 | 246.5 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22298 | 0.22298 | 0.22298 | 0.0 | 0.09 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.58843 | 0.58843 | 0.58843 | 0.0 | 0.24 Other | | 0.05758 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342957 ave 342957 max 342957 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685914 ave 685914 max 685914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685914 Ave neighs/atom = 85.7392 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.364016502681, Press = 0.591320554038943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36504.54 -36504.54 -36769.012 -36769.012 255.78784 255.78784 159548.81 159548.81 -178.31588 -178.31588 30000 -36511.692 -36511.692 -36770.596 -36770.596 250.40253 250.40253 159455.23 159455.23 237.78311 237.78311 Loop time of 264.427 on 1 procs for 1000 steps with 8000 atoms Performance: 0.327 ns/day, 73.452 hours/ns, 3.782 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.59 | 263.59 | 263.59 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081186 | 0.081186 | 0.081186 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.71635 | 0.71635 | 0.71635 | 0.0 | 0.27 Other | | 0.03727 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342983 ave 342983 max 342983 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685966 ave 685966 max 685966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685966 Ave neighs/atom = 85.7458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.381799307634, Press = 0.982416477137119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36511.692 -36511.692 -36770.596 -36770.596 250.40253 250.40253 159455.23 159455.23 237.78311 237.78311 31000 -36516.183 -36516.183 -36774.127 -36774.127 249.47327 249.47327 159499.51 159499.51 251.17206 251.17206 Loop time of 247.044 on 1 procs for 1000 steps with 8000 atoms Performance: 0.350 ns/day, 68.623 hours/ns, 4.048 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.27 | 246.27 | 246.27 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.61846 | 0.61846 | 0.61846 | 0.0 | 0.25 Other | | 0.03824 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342989 ave 342989 max 342989 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685978 ave 685978 max 685978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685978 Ave neighs/atom = 85.7472 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.376898715317, Press = 1.36486191928994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36516.183 -36516.183 -36774.127 -36774.127 249.47327 249.47327 159499.51 159499.51 251.17206 251.17206 32000 -36508.806 -36508.806 -36769.899 -36769.899 252.51998 252.51998 159388.79 159388.79 607.33463 607.33463 Loop time of 229.151 on 1 procs for 1000 steps with 8000 atoms Performance: 0.377 ns/day, 63.653 hours/ns, 4.364 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.47 | 228.47 | 228.47 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10475 | 0.10475 | 0.10475 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.54045 | 0.54045 | 0.54045 | 0.0 | 0.24 Other | | 0.03792 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343012 ave 343012 max 343012 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686024 ave 686024 max 686024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686024 Ave neighs/atom = 85.753 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.324457595698, Press = 1.39506116580159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36508.806 -36508.806 -36769.899 -36769.899 252.51998 252.51998 159388.79 159388.79 607.33463 607.33463 33000 -36518.422 -36518.422 -36774.961 -36774.961 248.11526 248.11526 159416.27 159416.27 586.62812 586.62812 Loop time of 236.203 on 1 procs for 1000 steps with 8000 atoms Performance: 0.366 ns/day, 65.612 hours/ns, 4.234 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.41 | 235.41 | 235.41 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082255 | 0.082255 | 0.082255 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.62689 | 0.62689 | 0.62689 | 0.0 | 0.27 Other | | 0.08863 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343059 ave 343059 max 343059 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686118 ave 686118 max 686118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686118 Ave neighs/atom = 85.7648 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.295911142257, Press = 1.25612575991911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36518.422 -36518.422 -36774.961 -36774.961 248.11526 248.11526 159416.27 159416.27 586.62812 586.62812 34000 -36506.201 -36506.201 -36768.667 -36768.667 253.84765 253.84765 159466.66 159466.66 2.4429485 2.4429485 Loop time of 267.776 on 1 procs for 1000 steps with 8000 atoms Performance: 0.323 ns/day, 74.382 hours/ns, 3.734 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.92 | 266.92 | 266.92 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16048 | 0.16048 | 0.16048 | 0.0 | 0.06 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.57564 | 0.57564 | 0.57564 | 0.0 | 0.21 Other | | 0.1181 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343058 ave 343058 max 343058 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686116 ave 686116 max 686116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686116 Ave neighs/atom = 85.7645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.267643172833, Press = 0.870530865712107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36506.201 -36506.201 -36768.667 -36768.667 253.84765 253.84765 159466.66 159466.66 2.4429485 2.4429485 35000 -36511.677 -36511.677 -36773.982 -36773.982 253.69179 253.69179 159467.1 159467.1 236.49635 236.49635 Loop time of 282.058 on 1 procs for 1000 steps with 8000 atoms Performance: 0.306 ns/day, 78.350 hours/ns, 3.545 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.17 | 281.17 | 281.17 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10165 | 0.10165 | 0.10165 | 0.0 | 0.04 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.6927 | 0.6927 | 0.6927 | 0.0 | 0.25 Other | | 0.0974 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342991 ave 342991 max 342991 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685982 ave 685982 max 685982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685982 Ave neighs/atom = 85.7477 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.273567846379, Press = 0.657286925868962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36511.677 -36511.677 -36773.982 -36773.982 253.69179 253.69179 159467.1 159467.1 236.49635 236.49635 36000 -36509.421 -36509.421 -36771.105 -36771.105 253.09171 253.09171 159516.22 159516.22 15.968569 15.968569 Loop time of 280.076 on 1 procs for 1000 steps with 8000 atoms Performance: 0.308 ns/day, 77.799 hours/ns, 3.570 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.18 | 279.18 | 279.18 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1009 | 0.1009 | 0.1009 | 0.0 | 0.04 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.71691 | 0.71691 | 0.71691 | 0.0 | 0.26 Other | | 0.07696 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343032 ave 343032 max 343032 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686064 ave 686064 max 686064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686064 Ave neighs/atom = 85.758 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.303844579239, Press = 0.708899500025041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36509.421 -36509.421 -36771.105 -36771.105 253.09171 253.09171 159516.22 159516.22 15.968569 15.968569 37000 -36512.039 -36512.039 -36774.869 -36774.869 254.19908 254.19908 159499.06 159499.06 88.855841 88.855841 Loop time of 237.504 on 1 procs for 1000 steps with 8000 atoms Performance: 0.364 ns/day, 65.973 hours/ns, 4.210 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.79 | 236.79 | 236.79 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1017 | 0.1017 | 0.1017 | 0.0 | 0.04 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.53894 | 0.53894 | 0.53894 | 0.0 | 0.23 Other | | 0.07697 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343043 ave 343043 max 343043 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686086 ave 686086 max 686086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686086 Ave neighs/atom = 85.7608 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.318079178863, Press = 0.439281543751091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36512.039 -36512.039 -36774.869 -36774.869 254.19908 254.19908 159499.06 159499.06 88.855841 88.855841 38000 -36511.108 -36511.108 -36774.531 -36774.531 254.77324 254.77324 159479.02 159479.02 259.65971 259.65971 Loop time of 255.465 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 70.962 hours/ns, 3.914 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.57 | 254.57 | 254.57 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091821 | 0.091821 | 0.091821 | 0.0 | 0.04 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.70679 | 0.70679 | 0.70679 | 0.0 | 0.28 Other | | 0.09939 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343059 ave 343059 max 343059 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686118 ave 686118 max 686118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686118 Ave neighs/atom = 85.7648 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.3283025843, Press = 0.421068273972489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36511.108 -36511.108 -36774.531 -36774.531 254.77324 254.77324 159479.02 159479.02 259.65971 259.65971 39000 -36506.387 -36506.387 -36766.913 -36766.913 251.97186 251.97186 159402.22 159402.22 483.32242 483.32242 Loop time of 219.112 on 1 procs for 1000 steps with 8000 atoms Performance: 0.394 ns/day, 60.864 hours/ns, 4.564 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.5 | 218.5 | 218.5 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092982 | 0.092982 | 0.092982 | 0.0 | 0.04 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.45951 | 0.45951 | 0.45951 | 0.0 | 0.21 Other | | 0.05831 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343045 ave 343045 max 343045 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686090 ave 686090 max 686090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686090 Ave neighs/atom = 85.7613 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 159510.606273977 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0