# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.935544818639755*${_u_distance} variable latticeconst_converted equal 4.935544818639755*1 lattice fcc ${latticeconst_converted} lattice fcc 4.93554481863976 Lattice spacing in x,y,z = 4.93554 4.93554 4.93554 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (49.3554 49.3554 49.3554) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000379086 secs variable mass_converted equal 207.2*${_u_mass} variable mass_converted equal 207.2*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Pb__MO_370271093517_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Pb mass 1 ${mass_converted} mass 1 207.2 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 120227.910676901 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 120227.910676901/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 120227.910676901/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 120227.910676901/(1*1*${_u_distance}) variable V0_metal equal 120227.910676901/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 120227.910676901*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 120227.910676901 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8009.5842 -8009.5842 -8140.4403 -8140.4403 253.15 253.15 120227.91 120227.91 1162.5251 1162.5251 1000 -7863.0304 -7863.0304 -7994.589 -7994.589 254.50908 254.50908 121786.41 121786.41 636.73635 636.73635 Loop time of 61.3362 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.038 hours/ns, 16.304 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.853 | 60.853 | 60.853 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10813 | 0.10813 | 0.10813 | 0.0 | 0.18 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.35152 | 0.35152 | 0.35152 | 0.0 | 0.57 Other | | 0.02305 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 380 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7863.0304 -7863.0304 -7994.589 -7994.589 254.50908 254.50908 121786.41 121786.41 636.73635 636.73635 2000 -7886.4576 -7886.4576 -8011.0007 -8011.0007 240.93706 240.93706 121788 121788 1.7614565 1.7614565 Loop time of 61.3622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.045 hours/ns, 16.297 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.82 | 60.82 | 60.82 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17364 | 0.17364 | 0.17364 | 0.0 | 0.28 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.34571 | 0.34571 | 0.34571 | 0.0 | 0.56 Other | | 0.02273 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50738e+06 ave 1.50738e+06 max 1.50738e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507382 Ave neighs/atom = 376.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7886.4576 -7886.4576 -8011.0007 -8011.0007 240.93706 240.93706 121788 121788 1.7614565 1.7614565 3000 -7871.3112 -7871.3112 -8007.1973 -8007.1973 262.88089 262.88089 121984.55 121984.55 -439.01277 -439.01277 Loop time of 60.2672 on 1 procs for 1000 steps with 4000 atoms Performance: 1.434 ns/day, 16.741 hours/ns, 16.593 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.812 | 59.812 | 59.812 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098494 | 0.098494 | 0.098494 | 0.0 | 0.16 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.31344 | 0.31344 | 0.31344 | 0.0 | 0.52 Other | | 0.04298 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5077e+06 ave 1.5077e+06 max 1.5077e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507698 Ave neighs/atom = 376.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7871.3112 -7871.3112 -8007.1973 -8007.1973 262.88089 262.88089 121984.55 121984.55 -439.01277 -439.01277 4000 -7876.9874 -7876.9874 -8005.3708 -8005.3708 248.36635 248.36635 121837.46 121837.46 82.24386 82.24386 Loop time of 58.0267 on 1 procs for 1000 steps with 4000 atoms Performance: 1.489 ns/day, 16.119 hours/ns, 17.233 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.54 | 57.54 | 57.54 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18876 | 0.18876 | 0.18876 | 0.0 | 0.33 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.25564 | 0.25564 | 0.25564 | 0.0 | 0.44 Other | | 0.04271 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50645e+06 ave 1.50645e+06 max 1.50645e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506448 Ave neighs/atom = 376.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7876.9874 -7876.9874 -8005.3708 -8005.3708 248.36635 248.36635 121837.46 121837.46 82.24386 82.24386 5000 -7874.3005 -7874.3005 -8008.2034 -8008.2034 259.04426 259.04426 121860.35 121860.35 -52.378781 -52.378781 Loop time of 56.9896 on 1 procs for 1000 steps with 4000 atoms Performance: 1.516 ns/day, 15.830 hours/ns, 17.547 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.519 | 56.519 | 56.519 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088833 | 0.088833 | 0.088833 | 0.0 | 0.16 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.3386 | 0.3386 | 0.3386 | 0.0 | 0.59 Other | | 0.04317 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50753e+06 ave 1.50753e+06 max 1.50753e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507530 Ave neighs/atom = 376.882 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.317878814907, Press = 43.4328852691207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7874.3005 -7874.3005 -8008.2034 -8008.2034 259.04426 259.04426 121860.35 121860.35 -52.378781 -52.378781 6000 -7878.3325 -7878.3325 -8006.4594 -8006.4594 247.87007 247.87007 121845.7 121845.7 -13.340763 -13.340763 Loop time of 62.173 on 1 procs for 1000 steps with 4000 atoms Performance: 1.390 ns/day, 17.270 hours/ns, 16.084 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.557 | 61.557 | 61.557 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16626 | 0.16626 | 0.16626 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3917 | 0.3917 | 0.3917 | 0.0 | 0.63 Other | | 0.05835 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50732e+06 ave 1.50732e+06 max 1.50732e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507320 Ave neighs/atom = 376.83 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.76023786877, Press = 12.9204143588608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7878.3325 -7878.3325 -8006.4594 -8006.4594 247.87007 247.87007 121845.7 121845.7 -13.340763 -13.340763 7000 -7879.717 -7879.717 -8006.6651 -8006.6651 245.58968 245.58968 121940.84 121940.84 -352.97374 -352.97374 Loop time of 62.3781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.385 ns/day, 17.327 hours/ns, 16.031 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.777 | 61.777 | 61.777 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18732 | 0.18732 | 0.18732 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37107 | 0.37107 | 0.37107 | 0.0 | 0.59 Other | | 0.04265 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50737e+06 ave 1.50737e+06 max 1.50737e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507370 Ave neighs/atom = 376.842 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.263272222341, Press = -2.06268585726842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7879.717 -7879.717 -8006.6651 -8006.6651 245.58968 245.58968 121940.84 121940.84 -352.97374 -352.97374 8000 -7876.1746 -7876.1746 -8006.8014 -8006.8014 252.70641 252.70641 121871.13 121871.13 -68.907643 -68.907643 Loop time of 60.3807 on 1 procs for 1000 steps with 4000 atoms Performance: 1.431 ns/day, 16.772 hours/ns, 16.562 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.891 | 59.891 | 59.891 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087502 | 0.087502 | 0.087502 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3802 | 0.3802 | 0.3802 | 0.0 | 0.63 Other | | 0.02229 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50697e+06 ave 1.50697e+06 max 1.50697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506968 Ave neighs/atom = 376.742 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.255725597008, Press = -1.23527818966623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7876.1746 -7876.1746 -8006.8014 -8006.8014 252.70641 252.70641 121871.13 121871.13 -68.907643 -68.907643 9000 -7875.8848 -7875.8848 -8005.3805 -8005.3805 250.51818 250.51818 121676.3 121676.3 635.38185 635.38185 Loop time of 66.1229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.367 hours/ns, 15.123 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.632 | 65.632 | 65.632 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087636 | 0.087636 | 0.087636 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36054 | 0.36054 | 0.36054 | 0.0 | 0.55 Other | | 0.04245 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50715e+06 ave 1.50715e+06 max 1.50715e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507148 Ave neighs/atom = 376.787 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18070696431, Press = -0.218682664187947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7875.8848 -7875.8848 -8005.3805 -8005.3805 250.51818 250.51818 121676.3 121676.3 635.38185 635.38185 10000 -7872.9029 -7872.9029 -8006.4402 -8006.4402 258.33701 258.33701 121868.74 121868.74 -31.997294 -31.997294 Loop time of 69.4638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.296 hours/ns, 14.396 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.946 | 68.946 | 68.946 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13662 | 0.13662 | 0.13662 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3587 | 0.3587 | 0.3587 | 0.0 | 0.52 Other | | 0.02235 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50807e+06 ave 1.50807e+06 max 1.50807e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508072 Ave neighs/atom = 377.018 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.329379607374, Press = 4.65612349601453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7872.9029 -7872.9029 -8006.4402 -8006.4402 258.33701 258.33701 121868.74 121868.74 -31.997294 -31.997294 11000 -7876.3089 -7876.3089 -8008.0217 -8008.0217 254.80738 254.80738 121933.74 121933.74 -318.46079 -318.46079 Loop time of 67.5441 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.762 hours/ns, 14.805 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.127 | 67.127 | 67.127 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096957 | 0.096957 | 0.096957 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29803 | 0.29803 | 0.29803 | 0.0 | 0.44 Other | | 0.02215 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50731e+06 ave 1.50731e+06 max 1.50731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507312 Ave neighs/atom = 376.828 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.478832292125, Press = -0.14023277797718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7876.3089 -7876.3089 -8008.0217 -8008.0217 254.80738 254.80738 121933.74 121933.74 -318.46079 -318.46079 12000 -7872.6456 -7872.6456 -8003.4635 -8003.4635 253.07606 253.07606 121902.88 121902.88 -62.527301 -62.527301 Loop time of 69.9463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.430 hours/ns, 14.297 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.267 | 69.267 | 69.267 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18615 | 0.18615 | 0.18615 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45093 | 0.45093 | 0.45093 | 0.0 | 0.64 Other | | 0.0427 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50681e+06 ave 1.50681e+06 max 1.50681e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506810 Ave neighs/atom = 376.702 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.598824891339, Press = 0.249697612549253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7872.6456 -7872.6456 -8003.4635 -8003.4635 253.07606 253.07606 121902.88 121902.88 -62.527301 -62.527301 13000 -7876.9279 -7876.9279 -8006.8556 -8006.8556 251.35399 251.35399 121800.71 121800.71 169.79351 169.79351 Loop time of 66.5791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.298 ns/day, 18.494 hours/ns, 15.020 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.025 | 66.025 | 66.025 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14742 | 0.14742 | 0.14742 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38462 | 0.38462 | 0.38462 | 0.0 | 0.58 Other | | 0.02219 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50704e+06 ave 1.50704e+06 max 1.50704e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507036 Ave neighs/atom = 376.759 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.686805381439, Press = 0.572517693990845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7876.9279 -7876.9279 -8006.8556 -8006.8556 251.35399 251.35399 121800.71 121800.71 169.79351 169.79351 14000 -7874.6724 -7874.6724 -8005.7209 -8005.7209 253.52221 253.52221 121851.08 121851.08 42.088759 42.088759 Loop time of 62.211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.389 ns/day, 17.281 hours/ns, 16.074 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.642 | 61.642 | 61.642 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096555 | 0.096555 | 0.096555 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38965 | 0.38965 | 0.38965 | 0.0 | 0.63 Other | | 0.0824 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50764e+06 ave 1.50764e+06 max 1.50764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507644 Ave neighs/atom = 376.911 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.652203755791, Press = -0.122291002479919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7874.6724 -7874.6724 -8005.7209 -8005.7209 253.52221 253.52221 121851.08 121851.08 42.088759 42.088759 15000 -7877.2785 -7877.2785 -8006.2662 -8006.2662 249.53544 249.53544 121850.31 121850.31 2.597313 2.597313 Loop time of 62.1031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.391 ns/day, 17.251 hours/ns, 16.102 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.584 | 61.584 | 61.584 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086859 | 0.086859 | 0.086859 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37 | 0.37 | 0.37 | 0.0 | 0.60 Other | | 0.06257 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50747e+06 ave 1.50747e+06 max 1.50747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507474 Ave neighs/atom = 376.868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.619641825024, Press = 1.35959673891825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7877.2785 -7877.2785 -8006.2662 -8006.2662 249.53544 249.53544 121850.31 121850.31 2.597313 2.597313 16000 -7875.8644 -7875.8644 -8006.546 -8006.546 252.81246 252.81246 121988.48 121988.48 -462.96963 -462.96963 Loop time of 60.5108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.809 hours/ns, 16.526 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.02 | 60.02 | 60.02 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10752 | 0.10752 | 0.10752 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28011 | 0.28011 | 0.28011 | 0.0 | 0.46 Other | | 0.1028 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50742e+06 ave 1.50742e+06 max 1.50742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507416 Ave neighs/atom = 376.854 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.596004461893, Press = -0.311030407023014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7875.8644 -7875.8644 -8006.546 -8006.546 252.81246 252.81246 121988.48 121988.48 -462.96963 -462.96963 17000 -7877.3396 -7877.3396 -8005.7545 -8005.7545 248.4274 248.4274 121845.05 121845.05 26.658937 26.658937 Loop time of 58.8146 on 1 procs for 1000 steps with 4000 atoms Performance: 1.469 ns/day, 16.337 hours/ns, 17.003 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.372 | 58.372 | 58.372 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14069 | 0.14069 | 0.14069 | 0.0 | 0.24 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.27973 | 0.27973 | 0.27973 | 0.0 | 0.48 Other | | 0.02244 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50663e+06 ave 1.50663e+06 max 1.50663e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506632 Ave neighs/atom = 376.658 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.546014601705, Press = -2.33383920328839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7877.3396 -7877.3396 -8005.7545 -8005.7545 248.4274 248.4274 121845.05 121845.05 26.658937 26.658937 18000 -7878.2041 -7878.2041 -8006.3063 -8006.3063 247.82232 247.82232 121614.95 121614.95 801.67812 801.67812 Loop time of 56.701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.750 hours/ns, 17.636 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.299 | 56.299 | 56.299 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.138 | 0.138 | 0.138 | 0.0 | 0.24 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.20104 | 0.20104 | 0.20104 | 0.0 | 0.35 Other | | 0.06274 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50733e+06 ave 1.50733e+06 max 1.50733e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507328 Ave neighs/atom = 376.832 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.514440230506, Press = 0.445661060580208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7878.2041 -7878.2041 -8006.3063 -8006.3063 247.82232 247.82232 121614.95 121614.95 801.67812 801.67812 19000 -7871.3217 -7871.3217 -8004.8614 -8004.8614 258.34161 258.34161 121838.6 121838.6 137.8778 137.8778 Loop time of 51.6509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.673 ns/day, 14.347 hours/ns, 19.361 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.22 | 51.22 | 51.22 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0878 | 0.0878 | 0.0878 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32055 | 0.32055 | 0.32055 | 0.0 | 0.62 Other | | 0.02256 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50853e+06 ave 1.50853e+06 max 1.50853e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508534 Ave neighs/atom = 377.134 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.521026427514, Press = 0.754951634512226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7871.3217 -7871.3217 -8004.8614 -8004.8614 258.34161 258.34161 121838.6 121838.6 137.8778 137.8778 20000 -7877.2075 -7877.2075 -8008.7251 -8008.7251 254.4297 254.4297 121969.9 121969.9 -466.62127 -466.62127 Loop time of 44.8386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.927 ns/day, 12.455 hours/ns, 22.302 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.525 | 44.525 | 44.525 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068569 | 0.068569 | 0.068569 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20192 | 0.20192 | 0.20192 | 0.0 | 0.45 Other | | 0.04288 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50745e+06 ave 1.50745e+06 max 1.50745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507448 Ave neighs/atom = 376.862 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.492777157653, Press = -0.023297308850041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7877.2075 -7877.2075 -8008.7251 -8008.7251 254.4297 254.4297 121969.9 121969.9 -466.62127 -466.62127 21000 -7879.5191 -7879.5191 -8007.2598 -8007.2598 247.1231 247.1231 121847.4 121847.4 -29.385739 -29.385739 Loop time of 46.9583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.840 ns/day, 13.044 hours/ns, 21.296 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.565 | 46.565 | 46.565 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12902 | 0.12902 | 0.12902 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20154 | 0.20154 | 0.20154 | 0.0 | 0.43 Other | | 0.06271 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50693e+06 ave 1.50693e+06 max 1.50693e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506932 Ave neighs/atom = 376.733 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.442799758728, Press = -0.280374494295073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7879.5191 -7879.5191 -8007.2598 -8007.2598 247.1231 247.1231 121847.4 121847.4 -29.385739 -29.385739 22000 -7873.8587 -7873.8587 -8005.2243 -8005.2243 254.13561 254.13561 121737.39 121737.39 454.69882 454.69882 Loop time of 42.3178 on 1 procs for 1000 steps with 4000 atoms Performance: 2.042 ns/day, 11.755 hours/ns, 23.631 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.935 | 41.935 | 41.935 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12815 | 0.12815 | 0.12815 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23199 | 0.23199 | 0.23199 | 0.0 | 0.55 Other | | 0.02283 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50711e+06 ave 1.50711e+06 max 1.50711e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507110 Ave neighs/atom = 376.777 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.433468627181, Press = 1.01773483494992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7873.8587 -7873.8587 -8005.2243 -8005.2243 254.13561 254.13561 121737.39 121737.39 454.69882 454.69882 23000 -7875.8078 -7875.8078 -8007.7032 -8007.7032 255.16053 255.16053 122025.25 122025.25 -619.15579 -619.15579 Loop time of 41.7124 on 1 procs for 1000 steps with 4000 atoms Performance: 2.071 ns/day, 11.587 hours/ns, 23.974 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.36 | 41.36 | 41.36 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06831 | 0.06831 | 0.06831 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20117 | 0.20117 | 0.20117 | 0.0 | 0.48 Other | | 0.08288 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50778e+06 ave 1.50778e+06 max 1.50778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507778 Ave neighs/atom = 376.945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.464850485317, Press = 1.02528277046403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7875.8078 -7875.8078 -8007.7032 -8007.7032 255.16053 255.16053 122025.25 122025.25 -619.15579 -619.15579 24000 -7875.0229 -7875.0229 -8008.72 -8008.72 258.64614 258.64614 121807.07 121807.07 116.48785 116.48785 Loop time of 40.6803 on 1 procs for 1000 steps with 4000 atoms Performance: 2.124 ns/day, 11.300 hours/ns, 24.582 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.266 | 40.266 | 40.266 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10901 | 0.10901 | 0.10901 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26247 | 0.26247 | 0.26247 | 0.0 | 0.65 Other | | 0.04317 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50631e+06 ave 1.50631e+06 max 1.50631e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506306 Ave neighs/atom = 376.577 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.447172479482, Press = -0.788839793384379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7875.0229 -7875.0229 -8008.72 -8008.72 258.64614 258.64614 121807.07 121807.07 116.48785 116.48785 25000 -7873.0169 -7873.0169 -8002.9981 -8002.9981 251.45749 251.45749 121787.41 121787.41 334.40608 334.40608 Loop time of 39.0417 on 1 procs for 1000 steps with 4000 atoms Performance: 2.213 ns/day, 10.845 hours/ns, 25.614 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.736 | 38.736 | 38.736 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088789 | 0.088789 | 0.088789 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.19294 | 0.19294 | 0.19294 | 0.0 | 0.49 Other | | 0.02411 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50742e+06 ave 1.50742e+06 max 1.50742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507420 Ave neighs/atom = 376.855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.43920083224, Press = 0.513159252241108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7873.0169 -7873.0169 -8002.9981 -8002.9981 251.45749 251.45749 121787.41 121787.41 334.40608 334.40608 26000 -7877.8505 -7877.8505 -8008.1804 -8008.1804 252.13214 252.13214 121888.42 121888.42 -184.33155 -184.33155 Loop time of 47.3497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.825 ns/day, 13.153 hours/ns, 21.119 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.885 | 46.885 | 46.885 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13894 | 0.13894 | 0.13894 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28277 | 0.28277 | 0.28277 | 0.0 | 0.60 Other | | 0.04293 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50752e+06 ave 1.50752e+06 max 1.50752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507524 Ave neighs/atom = 376.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.431379889149, Press = 0.756241902834081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7877.8505 -7877.8505 -8008.1804 -8008.1804 252.13214 252.13214 121888.42 121888.42 -184.33155 -184.33155 27000 -7876.512 -7876.512 -8007.2019 -8007.2019 252.82845 252.82845 122046.27 122046.27 -693.25542 -693.25542 Loop time of 50.8317 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.120 hours/ns, 19.673 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.358 | 50.358 | 50.358 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11019 | 0.11019 | 0.11019 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28291 | 0.28291 | 0.28291 | 0.0 | 0.56 Other | | 0.08009 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50718e+06 ave 1.50718e+06 max 1.50718e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507180 Ave neighs/atom = 376.795 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.413703012001, Press = -0.157770934268536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7876.512 -7876.512 -8007.2019 -8007.2019 252.82845 252.82845 122046.27 122046.27 -693.25542 -693.25542 28000 -7873.9366 -7873.9366 -8005.9998 -8005.9998 255.48515 255.48515 121913.39 121913.39 -184.96317 -184.96317 Loop time of 46.5971 on 1 procs for 1000 steps with 4000 atoms Performance: 1.854 ns/day, 12.944 hours/ns, 21.461 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.241 | 46.241 | 46.241 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089288 | 0.089288 | 0.089288 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24372 | 0.24372 | 0.24372 | 0.0 | 0.52 Other | | 0.0233 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50627e+06 ave 1.50627e+06 max 1.50627e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506274 Ave neighs/atom = 376.568 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.375607223663, Press = -1.24272345963473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7873.9366 -7873.9366 -8005.9998 -8005.9998 255.48515 255.48515 121913.39 121913.39 -184.96317 -184.96317 29000 -7871.7979 -7871.7979 -8003.5416 -8003.5416 254.86725 254.86725 121691.94 121691.94 660.52283 660.52283 Loop time of 47.63 on 1 procs for 1000 steps with 4000 atoms Performance: 1.814 ns/day, 13.231 hours/ns, 20.995 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.155 | 47.155 | 47.155 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.149 | 0.149 | 0.149 | 0.0 | 0.31 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.30341 | 0.30341 | 0.30341 | 0.0 | 0.64 Other | | 0.02295 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50713e+06 ave 1.50713e+06 max 1.50713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507126 Ave neighs/atom = 376.781 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.387326130536, Press = 0.265103041002658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7871.7979 -7871.7979 -8003.5416 -8003.5416 254.86725 254.86725 121691.94 121691.94 660.52283 660.52283 30000 -7881.1691 -7881.1691 -8011.8815 -8011.8815 252.87191 252.87191 121814.37 121814.37 -52.357543 -52.357543 Loop time of 48.5277 on 1 procs for 1000 steps with 4000 atoms Performance: 1.780 ns/day, 13.480 hours/ns, 20.607 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.072 | 48.072 | 48.072 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09002 | 0.09002 | 0.09002 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34275 | 0.34275 | 0.34275 | 0.0 | 0.71 Other | | 0.02305 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50812e+06 ave 1.50812e+06 max 1.50812e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508118 Ave neighs/atom = 377.029 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.352046093054, Press = 0.684043958364999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7881.1691 -7881.1691 -8011.8815 -8011.8815 252.87191 252.87191 121814.37 121814.37 -52.357543 -52.357543 31000 -7873.9334 -7873.9334 -8004.6286 -8004.6286 252.83869 252.83869 121865.39 121865.39 14.386943 14.386943 Loop time of 50.0199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.727 ns/day, 13.894 hours/ns, 19.992 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.586 | 49.586 | 49.586 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10939 | 0.10939 | 0.10939 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.281 | 0.281 | 0.281 | 0.0 | 0.56 Other | | 0.04325 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50761e+06 ave 1.50761e+06 max 1.50761e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507608 Ave neighs/atom = 376.902 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.337384316243, Press = 0.497985992847011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7873.9334 -7873.9334 -8004.6286 -8004.6286 252.83869 252.83869 121865.39 121865.39 14.386943 14.386943 32000 -7876.9685 -7876.9685 -8006.1643 -8006.1643 249.93807 249.93807 121802.65 121802.65 167.76823 167.76823 Loop time of 46.6597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.852 ns/day, 12.961 hours/ns, 21.432 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.308 | 46.308 | 46.308 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068755 | 0.068755 | 0.068755 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24008 | 0.24008 | 0.24008 | 0.0 | 0.51 Other | | 0.04277 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50699e+06 ave 1.50699e+06 max 1.50699e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506988 Ave neighs/atom = 376.747 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.301992106057, Press = 0.697814802190128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7876.9685 -7876.9685 -8006.1643 -8006.1643 249.93807 249.93807 121802.65 121802.65 167.76823 167.76823 33000 -7876.753 -7876.753 -8006.4667 -8006.4667 250.93993 250.93993 122026.37 122026.37 -603.01623 -603.01623 Loop time of 51.0132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.694 ns/day, 14.170 hours/ns, 19.603 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.6 | 50.6 | 50.6 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10842 | 0.10842 | 0.10842 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28237 | 0.28237 | 0.28237 | 0.0 | 0.55 Other | | 0.02279 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50744e+06 ave 1.50744e+06 max 1.50744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507438 Ave neighs/atom = 376.86 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.298878181919, Press = 0.557258581604343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7876.753 -7876.753 -8006.4667 -8006.4667 250.93993 250.93993 122026.37 122026.37 -603.01623 -603.01623 34000 -7873.0585 -7873.0585 -8004.8215 -8004.8215 254.90448 254.90448 122007.61 122007.61 -467.3791 -467.3791 Loop time of 51.3134 on 1 procs for 1000 steps with 4000 atoms Performance: 1.684 ns/day, 14.254 hours/ns, 19.488 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.901 | 50.901 | 50.901 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10858 | 0.10858 | 0.10858 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26099 | 0.26099 | 0.26099 | 0.0 | 0.51 Other | | 0.04295 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50633e+06 ave 1.50633e+06 max 1.50633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506330 Ave neighs/atom = 376.582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 121852.947154474 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0