# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855324625968933*${_u_distance} variable latticeconst_converted equal 2.855324625968933*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85532462596893 Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000302792 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23279.1153807964 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*1*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23279.1153807964*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23279.1153807964 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8163.9551 -8163.9551 -8244.8702 -8244.8702 313.15 313.15 23279.115 23279.115 3712.6239 3712.6239 1000 -8077.9134 -8077.9134 -8153.1836 -8153.1836 291.3035 291.3035 23361.498 23361.498 908.91182 908.91182 Loop time of 26.0134 on 1 procs for 1000 steps with 2000 atoms Performance: 3.321 ns/day, 7.226 hours/ns, 38.442 timesteps/s 22.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.246 | 25.246 | 25.246 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21618 | 0.21618 | 0.21618 | 0.0 | 0.83 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.46623 | 0.46623 | 0.46623 | 0.0 | 1.79 Other | | 0.08502 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8077.9134 -8077.9134 -8153.1836 -8153.1836 291.3035 291.3035 23361.498 23361.498 908.91182 908.91182 2000 -8078.0655 -8078.0655 -8158.5651 -8158.5651 311.54154 311.54154 23342.074 23342.074 2212.8492 2212.8492 Loop time of 26.0838 on 1 procs for 1000 steps with 2000 atoms Performance: 3.312 ns/day, 7.246 hours/ns, 38.338 timesteps/s 23.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.397 | 25.397 | 25.397 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17564 | 0.17564 | 0.17564 | 0.0 | 0.67 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49744 | 0.49744 | 0.49744 | 0.0 | 1.91 Other | | 0.01326 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278902 ave 278902 max 278902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278902 Ave neighs/atom = 139.451 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8078.0655 -8078.0655 -8158.5651 -8158.5651 311.54154 311.54154 23342.074 23342.074 2212.8492 2212.8492 3000 -8078.6504 -8078.6504 -8155.7099 -8155.7099 298.22818 298.22818 23385.329 23385.329 -726.08586 -726.08586 Loop time of 27.1466 on 1 procs for 1000 steps with 2000 atoms Performance: 3.183 ns/day, 7.541 hours/ns, 36.837 timesteps/s 23.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.621 | 26.621 | 26.621 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16631 | 0.16631 | 0.16631 | 0.0 | 0.61 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30564 | 0.30564 | 0.30564 | 0.0 | 1.13 Other | | 0.05345 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278070 ave 278070 max 278070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278070 Ave neighs/atom = 139.035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8078.6504 -8078.6504 -8155.7099 -8155.7099 298.22818 298.22818 23385.329 23385.329 -726.08586 -726.08586 4000 -8077.4321 -8077.4321 -8156.9848 -8156.9848 307.87721 307.87721 23387.366 23387.366 -357.95703 -357.95703 Loop time of 26.1936 on 1 procs for 1000 steps with 2000 atoms Performance: 3.299 ns/day, 7.276 hours/ns, 38.177 timesteps/s 23.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.57 | 25.57 | 25.57 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16459 | 0.16459 | 0.16459 | 0.0 | 0.63 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.41538 | 0.41538 | 0.41538 | 0.0 | 1.59 Other | | 0.0433 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277922 ave 277922 max 277922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277922 Ave neighs/atom = 138.961 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8077.4321 -8077.4321 -8156.9848 -8156.9848 307.87721 307.87721 23387.366 23387.366 -357.95703 -357.95703 5000 -8079.0946 -8079.0946 -8162.1899 -8162.1899 321.58751 321.58751 23332.537 23332.537 2795.0344 2795.0344 Loop time of 24.7367 on 1 procs for 1000 steps with 2000 atoms Performance: 3.493 ns/day, 6.871 hours/ns, 40.426 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.121 | 24.121 | 24.121 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27582 | 0.27582 | 0.27582 | 0.0 | 1.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32652 | 0.32652 | 0.32652 | 0.0 | 1.32 Other | | 0.01308 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277662 ave 277662 max 277662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277662 Ave neighs/atom = 138.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.470036749574, Press = -840.518144195473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8079.0946 -8079.0946 -8162.1899 -8162.1899 321.58751 321.58751 23332.537 23332.537 2795.0344 2795.0344 6000 -8076.9112 -8076.9112 -8156.3899 -8156.3899 307.59054 307.59054 23371.496 23371.496 60.636154 60.636154 Loop time of 25.1304 on 1 procs for 1000 steps with 2000 atoms Performance: 3.438 ns/day, 6.981 hours/ns, 39.792 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.521 | 24.521 | 24.521 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11592 | 0.11592 | 0.11592 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.45033 | 0.45033 | 0.45033 | 0.0 | 1.79 Other | | 0.0434 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277704 ave 277704 max 277704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277704 Ave neighs/atom = 138.852 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.223387342803, Press = -124.030662133004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8076.9112 -8076.9112 -8156.3899 -8156.3899 307.59054 307.59054 23371.496 23371.496 60.636154 60.636154 7000 -8085.1128 -8085.1128 -8164.0522 -8164.0522 305.50354 305.50354 23379.437 23379.437 -895.64507 -895.64507 Loop time of 24.8032 on 1 procs for 1000 steps with 2000 atoms Performance: 3.483 ns/day, 6.890 hours/ns, 40.317 timesteps/s 24.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.274 | 24.274 | 24.274 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13607 | 0.13607 | 0.13607 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32984 | 0.32984 | 0.32984 | 0.0 | 1.33 Other | | 0.0633 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278260 ave 278260 max 278260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278260 Ave neighs/atom = 139.13 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.390570677907, Press = -11.1021345009678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8085.1128 -8085.1128 -8164.0522 -8164.0522 305.50354 305.50354 23379.437 23379.437 -895.64507 -895.64507 8000 -8077.239 -8077.239 -8159.8458 -8159.8458 319.69657 319.69657 23350.446 23350.446 1163.4659 1163.4659 Loop time of 25.0395 on 1 procs for 1000 steps with 2000 atoms Performance: 3.451 ns/day, 6.955 hours/ns, 39.937 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.524 | 24.524 | 24.524 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095819 | 0.095819 | 0.095819 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34601 | 0.34601 | 0.34601 | 0.0 | 1.38 Other | | 0.07358 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277068 ave 277068 max 277068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277068 Ave neighs/atom = 138.534 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.712638459159, Press = -29.4196237309133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8077.239 -8077.239 -8159.8458 -8159.8458 319.69657 319.69657 23350.446 23350.446 1163.4659 1163.4659 9000 -8078.1891 -8078.1891 -8160.2514 -8160.2514 317.58927 317.58927 23405.159 23405.159 -2024.4381 -2024.4381 Loop time of 23.7679 on 1 procs for 1000 steps with 2000 atoms Performance: 3.635 ns/day, 6.602 hours/ns, 42.074 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.069 | 23.069 | 23.069 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23588 | 0.23588 | 0.23588 | 0.0 | 0.99 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35923 | 0.35923 | 0.35923 | 0.0 | 1.51 Other | | 0.1041 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278346 ave 278346 max 278346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278346 Ave neighs/atom = 139.173 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.88867942827, Press = -29.4282847287126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8078.1891 -8078.1891 -8160.2514 -8160.2514 317.58927 317.58927 23405.159 23405.159 -2024.4381 -2024.4381 10000 -8078.5118 -8078.5118 -8159.4441 -8159.4441 313.21661 313.21661 23388.881 23388.881 -894.96167 -894.96167 Loop time of 23.2699 on 1 procs for 1000 steps with 2000 atoms Performance: 3.713 ns/day, 6.464 hours/ns, 42.974 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.781 | 22.781 | 22.781 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12572 | 0.12572 | 0.12572 | 0.0 | 0.54 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.3301 | 0.3301 | 0.3301 | 0.0 | 1.42 Other | | 0.03311 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277166 ave 277166 max 277166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277166 Ave neighs/atom = 138.583 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.258258239387, Press = -4.02844249199486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8078.5118 -8078.5118 -8159.4441 -8159.4441 313.21661 313.21661 23388.881 23388.881 -894.96167 -894.96167 11000 -8078.8672 -8078.8672 -8159.1098 -8159.1098 310.54695 310.54695 23361.458 23361.458 893.20894 893.20894 Loop time of 22.959 on 1 procs for 1000 steps with 2000 atoms Performance: 3.763 ns/day, 6.377 hours/ns, 43.556 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.55 | 22.55 | 22.55 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12554 | 0.12554 | 0.12554 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23978 | 0.23978 | 0.23978 | 0.0 | 1.04 Other | | 0.04365 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277390 ave 277390 max 277390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277390 Ave neighs/atom = 138.695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.580896264365, Press = -13.4755364253114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8078.8672 -8078.8672 -8159.1098 -8159.1098 310.54695 310.54695 23361.458 23361.458 893.20894 893.20894 12000 -8075.6493 -8075.6493 -8158.5151 -8158.5151 320.69915 320.69915 23415.045 23415.045 -2440.6172 -2440.6172 Loop time of 25.7873 on 1 procs for 1000 steps with 2000 atoms Performance: 3.350 ns/day, 7.163 hours/ns, 38.779 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.293 | 25.293 | 25.293 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13748 | 0.13748 | 0.13748 | 0.0 | 0.53 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.34266 | 0.34266 | 0.34266 | 0.0 | 1.33 Other | | 0.01442 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278010 ave 278010 max 278010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278010 Ave neighs/atom = 139.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.696189091836, Press = -19.1164162421673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8075.6493 -8075.6493 -8158.5151 -8158.5151 320.69915 320.69915 23415.045 23415.045 -2440.6172 -2440.6172 13000 -8079.1891 -8079.1891 -8160.3798 -8160.3798 314.21636 314.21636 23403.506 23403.506 -2166.4121 -2166.4121 Loop time of 25.2288 on 1 procs for 1000 steps with 2000 atoms Performance: 3.425 ns/day, 7.008 hours/ns, 39.637 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.707 | 24.707 | 24.707 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16639 | 0.16639 | 0.16639 | 0.0 | 0.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21188 | 0.21188 | 0.21188 | 0.0 | 0.84 Other | | 0.1433 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276740 ave 276740 max 276740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276740 Ave neighs/atom = 138.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.850042998687, Press = 4.17663409488689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8079.1891 -8079.1891 -8160.3798 -8160.3798 314.21636 314.21636 23403.506 23403.506 -2166.4121 -2166.4121 14000 -8077.871 -8077.871 -8159.3826 -8159.3826 315.45812 315.45812 23360.889 23360.889 1039.7597 1039.7597 Loop time of 25.3726 on 1 procs for 1000 steps with 2000 atoms Performance: 3.405 ns/day, 7.048 hours/ns, 39.413 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.821 | 24.821 | 24.821 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13597 | 0.13597 | 0.13597 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37174 | 0.37174 | 0.37174 | 0.0 | 1.47 Other | | 0.04339 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277322 ave 277322 max 277322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277322 Ave neighs/atom = 138.661 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.688438216149, Press = -5.8992934255563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8077.871 -8077.871 -8159.3826 -8159.3826 315.45812 315.45812 23360.889 23360.889 1039.7597 1039.7597 15000 -8078.9886 -8078.9886 -8159.8398 -8159.8398 312.90276 312.90276 23382.324 23382.324 -610.67768 -610.67768 Loop time of 25.3394 on 1 procs for 1000 steps with 2000 atoms Performance: 3.410 ns/day, 7.039 hours/ns, 39.464 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.619 | 24.619 | 24.619 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13662 | 0.13662 | 0.13662 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.47967 | 0.47967 | 0.47967 | 0.0 | 1.89 Other | | 0.1044 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277812 ave 277812 max 277812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277812 Ave neighs/atom = 138.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.45263200151, Press = -6.73102663849375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8078.9886 -8078.9886 -8159.8398 -8159.8398 312.90276 312.90276 23382.324 23382.324 -610.67768 -610.67768 16000 -8075.4043 -8075.4043 -8158.6331 -8158.6331 322.10413 322.10413 23381.958 23381.958 -133.55318 -133.55318 Loop time of 24.6697 on 1 procs for 1000 steps with 2000 atoms Performance: 3.502 ns/day, 6.853 hours/ns, 40.536 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.118 | 24.118 | 24.118 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19574 | 0.19574 | 0.19574 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34326 | 0.34326 | 0.34326 | 0.0 | 1.39 Other | | 0.01296 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277520 ave 277520 max 277520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277520 Ave neighs/atom = 138.76 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.628348093791, Press = -0.479260834173375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8075.4043 -8075.4043 -8158.6331 -8158.6331 322.10413 322.10413 23381.958 23381.958 -133.55318 -133.55318 17000 -8079.4824 -8079.4824 -8159.3474 -8159.3474 309.08599 309.08599 23329.383 23329.383 3243.2146 3243.2146 Loop time of 24.3102 on 1 procs for 1000 steps with 2000 atoms Performance: 3.554 ns/day, 6.753 hours/ns, 41.135 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.701 | 23.701 | 23.701 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21761 | 0.21761 | 0.21761 | 0.0 | 0.90 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.34776 | 0.34776 | 0.34776 | 0.0 | 1.43 Other | | 0.04339 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277630 ave 277630 max 277630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277630 Ave neighs/atom = 138.815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.667788566128, Press = -2.17358896596804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8079.4824 -8079.4824 -8159.3474 -8159.3474 309.08599 309.08599 23329.383 23329.383 3243.2146 3243.2146 18000 -8082.1256 -8082.1256 -8160.698 -8160.698 304.08344 304.08344 23386.918 23386.918 -1001.0164 -1001.0164 Loop time of 23.8099 on 1 procs for 1000 steps with 2000 atoms Performance: 3.629 ns/day, 6.614 hours/ns, 41.999 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.228 | 23.228 | 23.228 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20563 | 0.20563 | 0.20563 | 0.0 | 0.86 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.30335 | 0.30335 | 0.30335 | 0.0 | 1.27 Other | | 0.07305 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277944 ave 277944 max 277944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277944 Ave neighs/atom = 138.972 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.725513987253, Press = -14.0361925378913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8082.1256 -8082.1256 -8160.698 -8160.698 304.08344 304.08344 23386.918 23386.918 -1001.0164 -1001.0164 19000 -8077.2871 -8077.2871 -8158.7176 -8158.7176 315.14447 315.14447 23389.659 23389.659 -812.7934 -812.7934 Loop time of 24.5057 on 1 procs for 1000 steps with 2000 atoms Performance: 3.526 ns/day, 6.807 hours/ns, 40.807 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.978 | 23.978 | 23.978 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12536 | 0.12536 | 0.12536 | 0.0 | 0.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35943 | 0.35943 | 0.35943 | 0.0 | 1.47 Other | | 0.04327 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277508 ave 277508 max 277508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277508 Ave neighs/atom = 138.754 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.583328956311, Press = -2.61494042811621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8077.2871 -8077.2871 -8158.7176 -8158.7176 315.14447 315.14447 23389.659 23389.659 -812.7934 -812.7934 20000 -8081.43 -8081.43 -8160.1065 -8160.1065 304.48593 304.48593 23360.826 23360.826 733.41642 733.41642 Loop time of 25.5689 on 1 procs for 1000 steps with 2000 atoms Performance: 3.379 ns/day, 7.102 hours/ns, 39.110 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.08 | 25.08 | 25.08 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19525 | 0.19525 | 0.19525 | 0.0 | 0.76 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25035 | 0.25035 | 0.25035 | 0.0 | 0.98 Other | | 0.04318 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277396 ave 277396 max 277396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277396 Ave neighs/atom = 138.698 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.494622173025, Press = -1.89939382259266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8081.43 -8081.43 -8160.1065 -8160.1065 304.48593 304.48593 23360.826 23360.826 733.41642 733.41642 21000 -8077.8818 -8077.8818 -8156.3981 -8156.3981 303.86625 303.86625 23365.015 23365.015 1114.7551 1114.7551 Loop time of 26.0954 on 1 procs for 1000 steps with 2000 atoms Performance: 3.311 ns/day, 7.249 hours/ns, 38.321 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.288 | 25.288 | 25.288 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2468 | 0.2468 | 0.2468 | 0.0 | 0.95 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.54676 | 0.54676 | 0.54676 | 0.0 | 2.10 Other | | 0.01382 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277666 ave 277666 max 277666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277666 Ave neighs/atom = 138.833 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.440138413658, Press = -3.32150188841042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8077.8818 -8077.8818 -8156.3981 -8156.3981 303.86625 303.86625 23365.015 23365.015 1114.7551 1114.7551 22000 -8078.7541 -8078.7541 -8159.8376 -8159.8376 313.80145 313.80145 23378.379 23378.379 -395.31852 -395.31852 Loop time of 24.3125 on 1 procs for 1000 steps with 2000 atoms Performance: 3.554 ns/day, 6.753 hours/ns, 41.131 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.693 | 23.693 | 23.693 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15531 | 0.15531 | 0.15531 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.42058 | 0.42058 | 0.42058 | 0.0 | 1.73 Other | | 0.04326 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278028 ave 278028 max 278028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278028 Ave neighs/atom = 139.014 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.309445660812, Press = -6.17613369784425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8078.7541 -8078.7541 -8159.8376 -8159.8376 313.80145 313.80145 23378.379 23378.379 -395.31852 -395.31852 23000 -8077.2471 -8077.2471 -8157.849 -8157.849 311.9374 311.9374 23401.468 23401.468 -1508.7305 -1508.7305 Loop time of 23.0501 on 1 procs for 1000 steps with 2000 atoms Performance: 3.748 ns/day, 6.403 hours/ns, 43.384 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.582 | 22.582 | 22.582 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18548 | 0.18548 | 0.18548 | 0.0 | 0.80 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26931 | 0.26931 | 0.26931 | 0.0 | 1.17 Other | | 0.01307 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277476 ave 277476 max 277476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277476 Ave neighs/atom = 138.738 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.340803207369, Press = -2.52210325575265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8077.2471 -8077.2471 -8157.849 -8157.849 311.9374 311.9374 23401.468 23401.468 -1508.7305 -1508.7305 24000 -8078.4832 -8078.4832 -8160.6534 -8160.6534 318.0072 318.0072 23350.777 23350.777 1711.3368 1711.3368 Loop time of 22.9325 on 1 procs for 1000 steps with 2000 atoms Performance: 3.768 ns/day, 6.370 hours/ns, 43.606 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.292 | 22.292 | 22.292 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14595 | 0.14595 | 0.14595 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48061 | 0.48061 | 0.48061 | 0.0 | 2.10 Other | | 0.01341 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277562 ave 277562 max 277562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277562 Ave neighs/atom = 138.781 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.372631481807, Press = -0.348875799017602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8078.4832 -8078.4832 -8160.6534 -8160.6534 318.0072 318.0072 23350.777 23350.777 1711.3368 1711.3368 25000 -8073.8661 -8073.8661 -8154.395 -8154.395 311.65493 311.65493 23357.784 23357.784 1348.5215 1348.5215 Loop time of 21.4497 on 1 procs for 1000 steps with 2000 atoms Performance: 4.028 ns/day, 5.958 hours/ns, 46.621 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.066 | 21.066 | 21.066 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12792 | 0.12792 | 0.12792 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22249 | 0.22249 | 0.22249 | 0.0 | 1.04 Other | | 0.03333 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277648 ave 277648 max 277648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277648 Ave neighs/atom = 138.824 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.516299565518, Press = -5.76978831456824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8073.8661 -8073.8661 -8154.395 -8154.395 311.65493 311.65493 23357.784 23357.784 1348.5215 1348.5215 26000 -8077.4416 -8077.4416 -8159.0279 -8159.0279 315.74724 315.74724 23436.727 23436.727 -3930.1269 -3930.1269 Loop time of 20.5542 on 1 procs for 1000 steps with 2000 atoms Performance: 4.204 ns/day, 5.709 hours/ns, 48.652 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.933 | 19.933 | 19.933 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21596 | 0.21596 | 0.21596 | 0.0 | 1.05 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.39129 | 0.39129 | 0.39129 | 0.0 | 1.90 Other | | 0.01346 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278508 ave 278508 max 278508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278508 Ave neighs/atom = 139.254 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.55355996672, Press = -3.76040277085822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8077.4416 -8077.4416 -8159.0279 -8159.0279 315.74724 315.74724 23436.727 23436.727 -3930.1269 -3930.1269 27000 -8077.3494 -8077.3494 -8159.2042 -8159.2042 316.78657 316.78657 23363.02 23363.02 1012.3977 1012.3977 Loop time of 20.925 on 1 procs for 1000 steps with 2000 atoms Performance: 4.129 ns/day, 5.812 hours/ns, 47.790 timesteps/s 28.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.388 | 20.388 | 20.388 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14497 | 0.14497 | 0.14497 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37906 | 0.37906 | 0.37906 | 0.0 | 1.81 Other | | 0.01295 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276702 ave 276702 max 276702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276702 Ave neighs/atom = 138.351 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.503745533838, Press = -0.881387807288045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8077.3494 -8077.3494 -8159.2042 -8159.2042 316.78657 316.78657 23363.02 23363.02 1012.3977 1012.3977 28000 -8079.2793 -8079.2793 -8159.0155 -8159.0155 308.58732 308.58732 23366.635 23366.635 602.02428 602.02428 Loop time of 20.0659 on 1 procs for 1000 steps with 2000 atoms Performance: 4.306 ns/day, 5.574 hours/ns, 49.836 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.676 | 19.676 | 19.676 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12498 | 0.12498 | 0.12498 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21217 | 0.21217 | 0.21217 | 0.0 | 1.06 Other | | 0.05295 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277572 ave 277572 max 277572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277572 Ave neighs/atom = 138.786 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.43180400391, Press = -2.30798626216062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8079.2793 -8079.2793 -8159.0155 -8159.0155 308.58732 308.58732 23366.635 23366.635 602.02428 602.02428 29000 -8080.209 -8080.209 -8158.0247 -8158.0247 301.15477 301.15477 23363.927 23363.927 525.22313 525.22313 Loop time of 20.5751 on 1 procs for 1000 steps with 2000 atoms Performance: 4.199 ns/day, 5.715 hours/ns, 48.602 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.123 | 20.123 | 20.123 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10744 | 0.10744 | 0.10744 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33066 | 0.33066 | 0.33066 | 0.0 | 1.61 Other | | 0.01352 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277742 ave 277742 max 277742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277742 Ave neighs/atom = 138.871 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.519010147179, Press = -1.7913616968935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8080.209 -8080.209 -8158.0247 -8158.0247 301.15477 301.15477 23363.927 23363.927 525.22313 525.22313 30000 -8074.408 -8074.408 -8158.0568 -8158.0568 323.72982 323.72982 23370.896 23370.896 638.14179 638.14179 Loop time of 20.8885 on 1 procs for 1000 steps with 2000 atoms Performance: 4.136 ns/day, 5.802 hours/ns, 47.873 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.349 | 20.349 | 20.349 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13988 | 0.13988 | 0.13988 | 0.0 | 0.67 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.36539 | 0.36539 | 0.36539 | 0.0 | 1.75 Other | | 0.03406 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277944 ave 277944 max 277944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277944 Ave neighs/atom = 138.972 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.594910887692, Press = -3.78873929255446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8074.408 -8074.408 -8158.0568 -8158.0568 323.72982 323.72982 23370.896 23370.896 638.14179 638.14179 31000 -8078.7543 -8078.7543 -8159.1571 -8159.1571 311.16725 311.16725 23414.144 23414.144 -2305.1462 -2305.1462 Loop time of 20.1435 on 1 procs for 1000 steps with 2000 atoms Performance: 4.289 ns/day, 5.595 hours/ns, 49.644 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.532 | 19.532 | 19.532 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20702 | 0.20702 | 0.20702 | 0.0 | 1.03 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.37148 | 0.37148 | 0.37148 | 0.0 | 1.84 Other | | 0.03324 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277888 ave 277888 max 277888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277888 Ave neighs/atom = 138.944 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.717723328774, Press = -1.87970317437444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8078.7543 -8078.7543 -8159.1571 -8159.1571 311.16725 311.16725 23414.144 23414.144 -2305.1462 -2305.1462 32000 -8076.1733 -8076.1733 -8158.664 -8158.664 319.24779 319.24779 23351.997 23351.997 1866.2245 1866.2245 Loop time of 19.422 on 1 procs for 1000 steps with 2000 atoms Performance: 4.449 ns/day, 5.395 hours/ns, 51.488 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.933 | 18.933 | 18.933 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095217 | 0.095217 | 0.095217 | 0.0 | 0.49 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.36082 | 0.36082 | 0.36082 | 0.0 | 1.86 Other | | 0.03319 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277228 ave 277228 max 277228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277228 Ave neighs/atom = 138.614 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.747166640399, Press = -0.707447803125453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8076.1733 -8076.1733 -8158.664 -8158.664 319.24779 319.24779 23351.997 23351.997 1866.2245 1866.2245 33000 -8078.9603 -8078.9603 -8157.3822 -8157.3822 303.50053 303.50053 23369.915 23369.915 348.88458 348.88458 Loop time of 19.1166 on 1 procs for 1000 steps with 2000 atoms Performance: 4.520 ns/day, 5.310 hours/ns, 52.311 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.558 | 18.558 | 18.558 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12516 | 0.12516 | 0.12516 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.35075 | 0.35075 | 0.35075 | 0.0 | 1.83 Other | | 0.08306 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277948 ave 277948 max 277948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277948 Ave neighs/atom = 138.974 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.805000320326, Press = -5.15968899967107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8078.9603 -8078.9603 -8157.3822 -8157.3822 303.50053 303.50053 23369.915 23369.915 348.88458 348.88458 34000 -8077.0471 -8077.0471 -8157.1071 -8157.1071 309.84043 309.84043 23425.855 23425.855 -3246.6182 -3246.6182 Loop time of 18.6909 on 1 procs for 1000 steps with 2000 atoms Performance: 4.623 ns/day, 5.192 hours/ns, 53.502 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.254 | 18.254 | 18.254 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05493 | 0.05493 | 0.05493 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34902 | 0.34902 | 0.34902 | 0.0 | 1.87 Other | | 0.03342 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277990 ave 277990 max 277990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277990 Ave neighs/atom = 138.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.844474726645, Press = -0.991430955434166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8077.0471 -8077.0471 -8157.1071 -8157.1071 309.84043 309.84043 23425.855 23425.855 -3246.6182 -3246.6182 35000 -8079.506 -8079.506 -8159.8768 -8159.8768 311.0433 311.0433 23347.857 23347.857 1814.8218 1814.8218 Loop time of 18.6206 on 1 procs for 1000 steps with 2000 atoms Performance: 4.640 ns/day, 5.172 hours/ns, 53.704 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.123 | 18.123 | 18.123 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10501 | 0.10501 | 0.10501 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33973 | 0.33973 | 0.33973 | 0.0 | 1.82 Other | | 0.05314 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277132 ave 277132 max 277132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277132 Ave neighs/atom = 138.566 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.866369819113, Press = -0.953523156305962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8079.506 -8079.506 -8159.8768 -8159.8768 311.0433 311.0433 23347.857 23347.857 1814.8218 1814.8218 36000 -8082.7824 -8082.7824 -8161.1852 -8161.1852 303.42715 303.42715 23361.325 23361.325 1130.1529 1130.1529 Loop time of 19.4056 on 1 procs for 1000 steps with 2000 atoms Performance: 4.452 ns/day, 5.390 hours/ns, 51.531 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.962 | 18.962 | 18.962 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1433 | 0.1433 | 0.1433 | 0.0 | 0.74 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20393 | 0.20393 | 0.20393 | 0.0 | 1.05 Other | | 0.0959 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277886 ave 277886 max 277886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277886 Ave neighs/atom = 138.943 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.854111913811, Press = -3.6702425890316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8082.7824 -8082.7824 -8161.1852 -8161.1852 303.42715 303.42715 23361.325 23361.325 1130.1529 1130.1529 37000 -8076.5882 -8076.5882 -8156.3288 -8156.3288 308.60436 308.60436 23405.809 23405.809 -2077.7941 -2077.7941 Loop time of 18.7695 on 1 procs for 1000 steps with 2000 atoms Performance: 4.603 ns/day, 5.214 hours/ns, 53.278 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.44 | 18.44 | 18.44 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085638 | 0.085638 | 0.085638 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18082 | 0.18082 | 0.18082 | 0.0 | 0.96 Other | | 0.06328 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277568 ave 277568 max 277568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277568 Ave neighs/atom = 138.784 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.789490120092, Press = -1.14647363650558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8076.5882 -8076.5882 -8156.3288 -8156.3288 308.60436 308.60436 23405.809 23405.809 -2077.7941 -2077.7941 38000 -8077.4067 -8077.4067 -8158.2313 -8158.2313 312.7994 312.7994 23344.834 23344.834 2177.3777 2177.3777 Loop time of 17.9118 on 1 procs for 1000 steps with 2000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.829 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.525 | 17.525 | 17.525 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15507 | 0.15507 | 0.15507 | 0.0 | 0.87 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21877 | 0.21877 | 0.21877 | 0.0 | 1.22 Other | | 0.01279 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277768 ave 277768 max 277768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277768 Ave neighs/atom = 138.884 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.764327918666, Press = -1.29387266535089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8077.4067 -8077.4067 -8158.2313 -8158.2313 312.7994 312.7994 23344.834 23344.834 2177.3777 2177.3777 39000 -8079.9785 -8079.9785 -8160.9852 -8160.9852 313.50446 313.50446 23363.69 23363.69 728.72884 728.72884 Loop time of 18.202 on 1 procs for 1000 steps with 2000 atoms Performance: 4.747 ns/day, 5.056 hours/ns, 54.939 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.805 | 17.805 | 17.805 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095022 | 0.095022 | 0.095022 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22896 | 0.22896 | 0.22896 | 0.0 | 1.26 Other | | 0.073 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278272 ave 278272 max 278272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278272 Ave neighs/atom = 139.136 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.701163035522, Press = -3.8068263491294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8079.9785 -8079.9785 -8160.9852 -8160.9852 313.50446 313.50446 23363.69 23363.69 728.72884 728.72884 40000 -8077.0711 -8077.0711 -8158.4982 -8158.4982 315.13147 315.13147 23433.918 23433.918 -3760.074 -3760.074 Loop time of 18.0481 on 1 procs for 1000 steps with 2000 atoms Performance: 4.787 ns/day, 5.013 hours/ns, 55.407 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.61 | 17.61 | 17.61 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11539 | 0.11539 | 0.11539 | 0.0 | 0.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30993 | 0.30993 | 0.30993 | 0.0 | 1.72 Other | | 0.01286 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277406 ave 277406 max 277406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277406 Ave neighs/atom = 138.703 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.729944350391, Press = -1.12623041596009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8077.0711 -8077.0711 -8158.4982 -8158.4982 315.13147 315.13147 23433.918 23433.918 -3760.074 -3760.074 41000 -8079.68 -8079.68 -8160.0129 -8160.0129 310.89644 310.89644 23356.138 23356.138 784.27035 784.27035 Loop time of 18.1797 on 1 procs for 1000 steps with 2000 atoms Performance: 4.753 ns/day, 5.050 hours/ns, 55.006 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.76 | 17.76 | 17.76 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15586 | 0.15586 | 0.15586 | 0.0 | 0.86 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2303 | 0.2303 | 0.2303 | 0.0 | 1.27 Other | | 0.0334 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277238 ave 277238 max 277238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277238 Ave neighs/atom = 138.619 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.760459854294, Press = 0.102899717832988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8079.68 -8079.68 -8160.0129 -8160.0129 310.89644 310.89644 23356.138 23356.138 784.27035 784.27035 42000 -8076.1315 -8076.1315 -8157.06 -8157.06 313.20183 313.20183 23369.133 23369.133 525.93547 525.93547 Loop time of 18.0686 on 1 procs for 1000 steps with 2000 atoms Performance: 4.782 ns/day, 5.019 hours/ns, 55.345 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.63 | 17.63 | 17.63 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075738 | 0.075738 | 0.075738 | 0.0 | 0.42 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24978 | 0.24978 | 0.24978 | 0.0 | 1.38 Other | | 0.1133 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277918 ave 277918 max 277918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277918 Ave neighs/atom = 138.959 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.842649193772, Press = -2.48967773626838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8076.1315 -8076.1315 -8157.06 -8157.06 313.20183 313.20183 23369.133 23369.133 525.93547 525.93547 43000 -8079.381 -8079.381 -8159.8938 -8159.8938 311.59286 311.59286 23396.172 23396.172 -1580.0418 -1580.0418 Loop time of 20.2314 on 1 procs for 1000 steps with 2000 atoms Performance: 4.271 ns/day, 5.620 hours/ns, 49.428 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.76 | 19.76 | 19.76 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085453 | 0.085453 | 0.085453 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.35316 | 0.35316 | 0.35316 | 0.0 | 1.75 Other | | 0.03315 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277902 ave 277902 max 277902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277902 Ave neighs/atom = 138.951 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.86152226431, Press = -2.01704623578393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8079.381 -8079.381 -8159.8938 -8159.8938 311.59286 311.59286 23396.172 23396.172 -1580.0418 -1580.0418 44000 -8075.1116 -8075.1116 -8158.211 -8158.211 321.60341 321.60341 23382.631 23382.631 -401.90786 -401.90786 Loop time of 20.3595 on 1 procs for 1000 steps with 2000 atoms Performance: 4.244 ns/day, 5.655 hours/ns, 49.117 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.968 | 19.968 | 19.968 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18677 | 0.18677 | 0.18677 | 0.0 | 0.92 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19126 | 0.19126 | 0.19126 | 0.0 | 0.94 Other | | 0.01326 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277450 ave 277450 max 277450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277450 Ave neighs/atom = 138.725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.920064313381, Press = 0.0966359227223042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8075.1116 -8075.1116 -8158.211 -8158.211 321.60341 321.60341 23382.631 23382.631 -401.90786 -401.90786 45000 -8078.8468 -8078.8468 -8159.4643 -8159.4643 311.99803 311.99803 23353.446 23353.446 1202.1685 1202.1685 Loop time of 19.9144 on 1 procs for 1000 steps with 2000 atoms Performance: 4.339 ns/day, 5.532 hours/ns, 50.215 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.403 | 19.403 | 19.403 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1659 | 0.1659 | 0.1659 | 0.0 | 0.83 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31267 | 0.31267 | 0.31267 | 0.0 | 1.57 Other | | 0.03311 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277784 ave 277784 max 277784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277784 Ave neighs/atom = 138.892 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.939587446935, Press = -1.58499373075926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8078.8468 -8078.8468 -8159.4643 -8159.4643 311.99803 311.99803 23353.446 23353.446 1202.1685 1202.1685 46000 -8081.8246 -8081.8246 -8161.1 -8161.1 306.80429 306.80429 23376.112 23376.112 -416.8624 -416.8624 Loop time of 19.0122 on 1 procs for 1000 steps with 2000 atoms Performance: 4.544 ns/day, 5.281 hours/ns, 52.598 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.594 | 18.594 | 18.594 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034698 | 0.034698 | 0.034698 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.34998 | 0.34998 | 0.34998 | 0.0 | 1.84 Other | | 0.03317 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278084 ave 278084 max 278084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278084 Ave neighs/atom = 139.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.925465492729, Press = -2.13513604378989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8081.8246 -8081.8246 -8161.1 -8161.1 306.80429 306.80429 23376.112 23376.112 -416.8624 -416.8624 47000 -8077.5796 -8077.5796 -8158.2359 -8158.2359 312.14844 312.14844 23377.998 23377.998 -88.113624 -88.113624 Loop time of 18.9437 on 1 procs for 1000 steps with 2000 atoms Performance: 4.561 ns/day, 5.262 hours/ns, 52.788 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.364 | 18.364 | 18.364 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2067 | 0.2067 | 0.2067 | 0.0 | 1.09 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28949 | 0.28949 | 0.28949 | 0.0 | 1.53 Other | | 0.08332 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277616 ave 277616 max 277616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277616 Ave neighs/atom = 138.808 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.865962219461, Press = -0.666748972351078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8077.5796 -8077.5796 -8158.2359 -8158.2359 312.14844 312.14844 23377.998 23377.998 -88.113624 -88.113624 48000 -8080.1392 -8080.1392 -8161.0061 -8161.0061 312.96298 312.96298 23345.264 23345.264 1841.9707 1841.9707 Loop time of 19.1205 on 1 procs for 1000 steps with 2000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.300 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.703 | 18.703 | 18.703 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10485 | 0.10485 | 0.10485 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27977 | 0.27977 | 0.27977 | 0.0 | 1.46 Other | | 0.03302 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277622 ave 277622 max 277622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277622 Ave neighs/atom = 138.811 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.851722289022, Press = -0.258199956234968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8080.1392 -8080.1392 -8161.0061 -8161.0061 312.96298 312.96298 23345.264 23345.264 1841.9707 1841.9707 49000 -8076.9242 -8076.9242 -8155.9393 -8155.9393 305.79649 305.79649 23344.199 23344.199 2279.1892 2279.1892 Loop time of 19.1029 on 1 procs for 1000 steps with 2000 atoms Performance: 4.523 ns/day, 5.306 hours/ns, 52.348 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.674 | 18.674 | 18.674 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095574 | 0.095574 | 0.095574 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24024 | 0.24024 | 0.24024 | 0.0 | 1.26 Other | | 0.0931 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277880 ave 277880 max 277880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277880 Ave neighs/atom = 138.94 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.850648260975, Press = -3.35350816951687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8076.9242 -8076.9242 -8155.9393 -8155.9393 305.79649 305.79649 23344.199 23344.199 2279.1892 2279.1892 50000 -8080.3482 -8080.3482 -8161.366 -8161.366 313.54716 313.54716 23420.359 23420.359 -3318.7083 -3318.7083 Loop time of 20.1651 on 1 procs for 1000 steps with 2000 atoms Performance: 4.285 ns/day, 5.601 hours/ns, 49.591 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.867 | 19.867 | 19.867 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085313 | 0.085313 | 0.085313 | 0.0 | 0.42 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.1999 | 0.1999 | 0.1999 | 0.0 | 0.99 Other | | 0.01293 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278488 ave 278488 max 278488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278488 Ave neighs/atom = 139.244 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.844524741226, Press = -1.48438027294888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8080.3482 -8080.3482 -8161.366 -8161.366 313.54716 313.54716 23420.359 23420.359 -3318.7083 -3318.7083 51000 -8077.3539 -8077.3539 -8159.1795 -8159.1795 316.67341 316.67341 23369.109 23369.109 113.24867 113.24867 Loop time of 23.4021 on 1 procs for 1000 steps with 2000 atoms Performance: 3.692 ns/day, 6.501 hours/ns, 42.731 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.833 | 22.833 | 22.833 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10595 | 0.10595 | 0.10595 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.38958 | 0.38958 | 0.38958 | 0.0 | 1.66 Other | | 0.07362 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277150 ave 277150 max 277150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277150 Ave neighs/atom = 138.575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.817539238982, Press = 0.373942894496035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8077.3539 -8077.3539 -8159.1795 -8159.1795 316.67341 316.67341 23369.109 23369.109 113.24867 113.24867 52000 -8081.2415 -8081.2415 -8160.9312 -8160.9312 308.4074 308.4074 23355.581 23355.581 1112.2804 1112.2804 Loop time of 23.2699 on 1 procs for 1000 steps with 2000 atoms Performance: 3.713 ns/day, 6.464 hours/ns, 42.974 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.595 | 22.595 | 22.595 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17753 | 0.17753 | 0.17753 | 0.0 | 0.76 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.42223 | 0.42223 | 0.42223 | 0.0 | 1.81 Other | | 0.07466 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277728 ave 277728 max 277728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277728 Ave neighs/atom = 138.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.761890540557, Press = -1.21714515110766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8081.2415 -8081.2415 -8160.9312 -8160.9312 308.4074 308.4074 23355.581 23355.581 1112.2804 1112.2804 53000 -8079.5051 -8079.5051 -8159.1857 -8159.1857 308.37245 308.37245 23351.309 23351.309 1553.2193 1553.2193 Loop time of 21.1934 on 1 procs for 1000 steps with 2000 atoms Performance: 4.077 ns/day, 5.887 hours/ns, 47.185 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.704 | 20.704 | 20.704 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18531 | 0.18531 | 0.18531 | 0.0 | 0.87 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29105 | 0.29105 | 0.29105 | 0.0 | 1.37 Other | | 0.01347 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277856 ave 277856 max 277856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277856 Ave neighs/atom = 138.928 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.754727968479, Press = -1.58955822449342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8079.5051 -8079.5051 -8159.1857 -8159.1857 308.37245 308.37245 23351.309 23351.309 1553.2193 1553.2193 54000 -8077.0202 -8077.0202 -8157.1368 -8157.1368 310.05961 310.05961 23375.755 23375.755 -145.69219 -145.69219 Loop time of 23.2144 on 1 procs for 1000 steps with 2000 atoms Performance: 3.722 ns/day, 6.448 hours/ns, 43.077 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.612 | 22.612 | 22.612 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19221 | 0.19221 | 0.19221 | 0.0 | 0.83 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.35561 | 0.35561 | 0.35561 | 0.0 | 1.53 Other | | 0.05432 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278104 ave 278104 max 278104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278104 Ave neighs/atom = 139.052 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.740819254183, Press = -2.39309799547096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8077.0202 -8077.0202 -8157.1368 -8157.1368 310.05961 310.05961 23375.755 23375.755 -145.69219 -145.69219 55000 -8078.709 -8078.709 -8158.7752 -8158.7752 309.86449 309.86449 23411.763 23411.763 -2370.0333 -2370.0333 Loop time of 22.3222 on 1 procs for 1000 steps with 2000 atoms Performance: 3.871 ns/day, 6.201 hours/ns, 44.798 timesteps/s 27.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.937 | 21.937 | 21.937 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08609 | 0.08609 | 0.08609 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24601 | 0.24601 | 0.24601 | 0.0 | 1.10 Other | | 0.05359 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277850 ave 277850 max 277850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277850 Ave neighs/atom = 138.925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.786250483676, Press = -0.394587892035547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8078.709 -8078.709 -8158.7752 -8158.7752 309.86449 309.86449 23411.763 23411.763 -2370.0333 -2370.0333 56000 -8077.6297 -8077.6297 -8159.0521 -8159.0521 315.11294 315.11294 23344.133 23344.133 1927.8682 1927.8682 Loop time of 21.2215 on 1 procs for 1000 steps with 2000 atoms Performance: 4.071 ns/day, 5.895 hours/ns, 47.122 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.751 | 20.751 | 20.751 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21331 | 0.21331 | 0.21331 | 0.0 | 1.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.22925 | 0.22925 | 0.22925 | 0.0 | 1.08 Other | | 0.02791 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277434 ave 277434 max 277434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277434 Ave neighs/atom = 138.717 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.78448294756, Press = 0.318110201198465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8077.6297 -8077.6297 -8159.0521 -8159.0521 315.11294 315.11294 23344.133 23344.133 1927.8682 1927.8682 57000 -8082.6986 -8082.6986 -8160.9069 -8160.9069 302.67438 302.67438 23346.884 23346.884 1765.1028 1765.1028 Loop time of 21.632 on 1 procs for 1000 steps with 2000 atoms Performance: 3.994 ns/day, 6.009 hours/ns, 46.228 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.103 | 21.103 | 21.103 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1157 | 0.1157 | 0.1157 | 0.0 | 0.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37045 | 0.37045 | 0.37045 | 0.0 | 1.71 Other | | 0.04306 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278014 ave 278014 max 278014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278014 Ave neighs/atom = 139.007 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.757741459515, Press = -2.36952539033455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8082.6986 -8082.6986 -8160.9069 -8160.9069 302.67438 302.67438 23346.884 23346.884 1765.1028 1765.1028 58000 -8077.7002 -8077.7002 -8159.1094 -8159.1094 315.06192 315.06192 23392.98 23392.98 -1177.0275 -1177.0275 Loop time of 20.7463 on 1 procs for 1000 steps with 2000 atoms Performance: 4.165 ns/day, 5.763 hours/ns, 48.201 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.318 | 20.318 | 20.318 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12538 | 0.12538 | 0.12538 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28938 | 0.28938 | 0.28938 | 0.0 | 1.39 Other | | 0.0134 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277994 ave 277994 max 277994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277994 Ave neighs/atom = 138.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.734028783664, Press = -1.49037290812644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8077.7002 -8077.7002 -8159.1094 -8159.1094 315.06192 315.06192 23392.98 23392.98 -1177.0275 -1177.0275 59000 -8074.2629 -8074.2629 -8157.1012 -8157.1012 320.59278 320.59278 23372.05 23372.05 122.94615 122.94615 Loop time of 20.2796 on 1 procs for 1000 steps with 2000 atoms Performance: 4.260 ns/day, 5.633 hours/ns, 49.311 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.812 | 19.812 | 19.812 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08508 | 0.08508 | 0.08508 | 0.0 | 0.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.36936 | 0.36936 | 0.36936 | 0.0 | 1.82 Other | | 0.01303 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277554 ave 277554 max 277554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277554 Ave neighs/atom = 138.777 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.732185818354, Press = -0.542334918280552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8074.2629 -8074.2629 -8157.1012 -8157.1012 320.59278 320.59278 23372.05 23372.05 122.94615 122.94615 60000 -8078.6193 -8078.6193 -8161.7495 -8161.7495 321.72248 321.72248 23381.796 23381.796 -716.88032 -716.88032 Loop time of 18.2856 on 1 procs for 1000 steps with 2000 atoms Performance: 4.725 ns/day, 5.079 hours/ns, 54.688 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.837 | 17.837 | 17.837 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10526 | 0.10526 | 0.10526 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2902 | 0.2902 | 0.2902 | 0.0 | 1.59 Other | | 0.05318 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277828 ave 277828 max 277828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277828 Ave neighs/atom = 138.914 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.769531429971, Press = -1.24701577447905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8078.6193 -8078.6193 -8161.7495 -8161.7495 321.72248 321.72248 23381.796 23381.796 -716.88032 -716.88032 61000 -8074.9099 -8074.9099 -8157.2559 -8157.2559 318.68753 318.68753 23384.083 23384.083 -476.77727 -476.77727 Loop time of 19.0041 on 1 procs for 1000 steps with 2000 atoms Performance: 4.546 ns/day, 5.279 hours/ns, 52.620 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.606 | 18.606 | 18.606 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094813 | 0.094813 | 0.094813 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25999 | 0.25999 | 0.25999 | 0.0 | 1.37 Other | | 0.04354 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277372 ave 277372 max 277372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277372 Ave neighs/atom = 138.686 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.825277853556, Press = -0.692182871294245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8074.9099 -8074.9099 -8157.2559 -8157.2559 318.68753 318.68753 23384.083 23384.083 -476.77727 -476.77727 62000 -8077.3719 -8077.3719 -8157.932 -8157.932 311.77581 311.77581 23345.613 23345.613 2411.895 2411.895 Loop time of 19.4411 on 1 procs for 1000 steps with 2000 atoms Performance: 4.444 ns/day, 5.400 hours/ns, 51.437 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.85 | 18.85 | 18.85 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21642 | 0.21642 | 0.21642 | 0.0 | 1.11 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30108 | 0.30108 | 0.30108 | 0.0 | 1.55 Other | | 0.07364 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277786 ave 277786 max 277786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277786 Ave neighs/atom = 138.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.830464511855, Press = -1.37454604355561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8077.3719 -8077.3719 -8157.932 -8157.932 311.77581 311.77581 23345.613 23345.613 2411.895 2411.895 63000 -8079.4747 -8079.4747 -8158.5297 -8158.5297 305.95106 305.95106 23423.66 23423.66 -3266.4394 -3266.4394 Loop time of 18.6362 on 1 procs for 1000 steps with 2000 atoms Performance: 4.636 ns/day, 5.177 hours/ns, 53.659 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.114 | 18.114 | 18.114 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16566 | 0.16566 | 0.16566 | 0.0 | 0.89 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.34299 | 0.34299 | 0.34299 | 0.0 | 1.84 Other | | 0.01334 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278104 ave 278104 max 278104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278104 Ave neighs/atom = 139.052 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.86268542097, Press = -2.42403792148205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8079.4747 -8079.4747 -8158.5297 -8158.5297 305.95106 305.95106 23423.66 23423.66 -3266.4394 -3266.4394 64000 -8073.0954 -8073.0954 -8156.4727 -8156.4727 322.67902 322.67902 23392.981 23392.981 -1023.8647 -1023.8647 Loop time of 18.7266 on 1 procs for 1000 steps with 2000 atoms Performance: 4.614 ns/day, 5.202 hours/ns, 53.400 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.325 | 18.325 | 18.325 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11659 | 0.11659 | 0.11659 | 0.0 | 0.62 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25097 | 0.25097 | 0.25097 | 0.0 | 1.34 Other | | 0.03366 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277140 ave 277140 max 277140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277140 Ave neighs/atom = 138.57 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.912586087452, Press = 0.0279035735551263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8073.0954 -8073.0954 -8156.4727 -8156.4727 322.67902 322.67902 23392.981 23392.981 -1023.8647 -1023.8647 65000 -8081.0491 -8081.0491 -8160.5608 -8160.5608 307.71837 307.71837 23358.446 23358.446 1008.9144 1008.9144 Loop time of 18.1005 on 1 procs for 1000 steps with 2000 atoms Performance: 4.773 ns/day, 5.028 hours/ns, 55.247 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.693 | 17.693 | 17.693 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15478 | 0.15478 | 0.15478 | 0.0 | 0.86 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23939 | 0.23939 | 0.23939 | 0.0 | 1.32 Other | | 0.01333 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277696 ave 277696 max 277696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277696 Ave neighs/atom = 138.848 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.920586518186, Press = -1.06462746141816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8081.0491 -8081.0491 -8160.5608 -8160.5608 307.71837 307.71837 23358.446 23358.446 1008.9144 1008.9144 66000 -8078.9929 -8078.9929 -8159.06 -8159.06 309.86786 309.86786 23394.916 23394.916 -1199.0487 -1199.0487 Loop time of 17.9226 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.979 hours/ns, 55.795 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.463 | 17.463 | 17.463 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075692 | 0.075692 | 0.075692 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35049 | 0.35049 | 0.35049 | 0.0 | 1.96 Other | | 0.03307 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277858 ave 277858 max 277858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277858 Ave neighs/atom = 138.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.952747935573, Press = -1.27375637460218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8078.9929 -8078.9929 -8159.06 -8159.06 309.86786 309.86786 23394.916 23394.916 -1199.0487 -1199.0487 67000 -8081.312 -8081.312 -8160.7699 -8160.7699 307.51014 307.51014 23370.709 23370.709 230.86989 230.86989 Loop time of 17.5837 on 1 procs for 1000 steps with 2000 atoms Performance: 4.914 ns/day, 4.884 hours/ns, 56.871 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.144 | 17.144 | 17.144 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13618 | 0.13618 | 0.13618 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24983 | 0.24983 | 0.24983 | 0.0 | 1.42 Other | | 0.05334 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277444 ave 277444 max 277444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277444 Ave neighs/atom = 138.722 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.963833327707, Press = -0.756481555606995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8081.312 -8081.312 -8160.7699 -8160.7699 307.51014 307.51014 23370.709 23370.709 230.86989 230.86989 68000 -8076.623 -8076.623 -8157.285 -8157.285 312.17038 312.17038 23354.143 23354.143 1876.685 1876.685 Loop time of 17.6142 on 1 procs for 1000 steps with 2000 atoms Performance: 4.905 ns/day, 4.893 hours/ns, 56.772 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.193 | 17.193 | 17.193 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11589 | 0.11589 | 0.11589 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29241 | 0.29241 | 0.29241 | 0.0 | 1.66 Other | | 0.01313 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277596 ave 277596 max 277596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277596 Ave neighs/atom = 138.798 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.95124591056, Press = -1.18599141283696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8076.623 -8076.623 -8157.285 -8157.285 312.17038 312.17038 23354.143 23354.143 1876.685 1876.685 69000 -8083.1038 -8083.1038 -8159.8912 -8159.8912 297.17542 297.17542 23408.43 23408.43 -2298.8713 -2298.8713 Loop time of 16.8704 on 1 procs for 1000 steps with 2000 atoms Performance: 5.121 ns/day, 4.686 hours/ns, 59.276 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.391 | 16.391 | 16.391 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11734 | 0.11734 | 0.11734 | 0.0 | 0.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20738 | 0.20738 | 0.20738 | 0.0 | 1.23 Other | | 0.1543 | | | 0.91 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278054 ave 278054 max 278054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278054 Ave neighs/atom = 139.027 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.913285914808, Press = -1.90590294302801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8083.1038 -8083.1038 -8159.8912 -8159.8912 297.17542 297.17542 23408.43 23408.43 -2298.8713 -2298.8713 70000 -8076.8776 -8076.8776 -8158.0424 -8158.0424 314.11604 314.11604 23387.06 23387.06 -749.29923 -749.29923 Loop time of 16.1822 on 1 procs for 1000 steps with 2000 atoms Performance: 5.339 ns/day, 4.495 hours/ns, 61.796 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.802 | 15.802 | 15.802 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15644 | 0.15644 | 0.15644 | 0.0 | 0.97 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19077 | 0.19077 | 0.19077 | 0.0 | 1.18 Other | | 0.03341 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277196 ave 277196 max 277196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277196 Ave neighs/atom = 138.598 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.904368304544, Press = 0.610910315989637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8076.8776 -8076.8776 -8158.0424 -8158.0424 314.11604 314.11604 23387.06 23387.06 -749.29923 -749.29923 71000 -8076.9756 -8076.9756 -8158.5628 -8158.5628 315.75077 315.75077 23354.18 23354.18 1708.9907 1708.9907 Loop time of 15.3291 on 1 procs for 1000 steps with 2000 atoms Performance: 5.636 ns/day, 4.258 hours/ns, 65.235 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.861 | 14.861 | 14.861 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11586 | 0.11586 | 0.11586 | 0.0 | 0.76 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31924 | 0.31924 | 0.31924 | 0.0 | 2.08 Other | | 0.03324 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277682 ave 277682 max 277682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277682 Ave neighs/atom = 138.841 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.896795797809, Press = -1.06228576647364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8076.9756 -8076.9756 -8158.5628 -8158.5628 315.75077 315.75077 23354.18 23354.18 1708.9907 1708.9907 72000 -8077.4895 -8077.4895 -8159.29 -8159.29 316.57651 316.57651 23383.151 23383.151 -607.31764 -607.31764 Loop time of 15.6306 on 1 procs for 1000 steps with 2000 atoms Performance: 5.528 ns/day, 4.342 hours/ns, 63.977 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.282 | 15.282 | 15.282 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11518 | 0.11518 | 0.11518 | 0.0 | 0.74 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22035 | 0.22035 | 0.22035 | 0.0 | 1.41 Other | | 0.01299 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277792 ave 277792 max 277792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277792 Ave neighs/atom = 138.896 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.954433663813, Press = -1.16086555334914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8077.4895 -8077.4895 -8159.29 -8159.29 316.57651 316.57651 23383.151 23383.151 -607.31764 -607.31764 73000 -8078.134 -8078.134 -8160.7486 -8160.7486 319.7267 319.7267 23358.916 23358.916 1230.9176 1230.9176 Loop time of 14.7159 on 1 procs for 1000 steps with 2000 atoms Performance: 5.871 ns/day, 4.088 hours/ns, 67.953 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.374 | 14.374 | 14.374 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1027 | 0.1027 | 0.1027 | 0.0 | 0.70 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22592 | 0.22592 | 0.22592 | 0.0 | 1.54 Other | | 0.01347 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277678 ave 277678 max 277678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277678 Ave neighs/atom = 138.839 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.973054605746, Press = -0.788861877699121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8078.134 -8078.134 -8160.7486 -8160.7486 319.7267 319.7267 23358.916 23358.916 1230.9176 1230.9176 74000 -8075.5139 -8075.5139 -8157.7199 -8157.7199 318.14571 318.14571 23387.035 23387.035 -744.81875 -744.81875 Loop time of 15.2561 on 1 procs for 1000 steps with 2000 atoms Performance: 5.663 ns/day, 4.238 hours/ns, 65.548 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.013 | 15.013 | 15.013 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096081 | 0.096081 | 0.096081 | 0.0 | 0.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11312 | 0.11312 | 0.11312 | 0.0 | 0.74 Other | | 0.03369 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277804 ave 277804 max 277804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277804 Ave neighs/atom = 138.902 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.018469532333, Press = -1.92580858056951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8075.5139 -8075.5139 -8157.7199 -8157.7199 318.14571 318.14571 23387.035 23387.035 -744.81875 -744.81875 75000 -8079.0912 -8079.0912 -8159.8193 -8159.8193 312.42575 312.42575 23408.676 23408.676 -2354.3181 -2354.3181 Loop time of 16.1558 on 1 procs for 1000 steps with 2000 atoms Performance: 5.348 ns/day, 4.488 hours/ns, 61.897 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.775 | 15.775 | 15.775 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095634 | 0.095634 | 0.095634 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25129 | 0.25129 | 0.25129 | 0.0 | 1.56 Other | | 0.03355 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277614 ave 277614 max 277614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277614 Ave neighs/atom = 138.807 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 23375.8514389567 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0