# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.666074258089072*${_u_distance} variable latticeconst_converted equal 5.666074258089072*1 lattice fcc ${latticeconst_converted} lattice fcc 5.66607425808907 Lattice spacing in x,y,z = 5.66607 5.66607 5.66607 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.6607 56.6607 56.6607) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0104201 secs variable mass_converted equal 232.0381*${_u_mass} variable mass_converted equal 232.0381*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Th mass 1 ${mass_converted} mass 1 232.0381 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 181905.900235895 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 181905.900235895/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 181905.900235895/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 181905.900235895/(1*1*${_u_distance}) variable V0_metal equal 181905.900235895/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 181905.900235895*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 181905.900235895 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 18.26 | 18.26 | 18.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -76852.239 -76852.239 -77024.448 -77024.448 333.15 333.15 181905.9 181905.9 1011.3015 1011.3015 1000 -76672.391 -76672.391 -76850.139 -76850.139 343.86528 343.86528 182129.16 182129.16 2338.7669 2338.7669 Loop time of 54.4668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.130 hours/ns, 18.360 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.66 | 53.66 | 53.66 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20303 | 0.20303 | 0.20303 | 0.0 | 0.37 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.49762 | 0.49762 | 0.49762 | 0.0 | 0.91 Other | | 0.1059 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16e+06 ave 3.16e+06 max 3.16e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160000 Ave neighs/atom = 790 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.26 | 18.26 | 18.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -76672.391 -76672.391 -76850.139 -76850.139 343.86528 343.86528 182129.16 182129.16 2338.7669 2338.7669 2000 -76680.167 -76680.167 -76852.052 -76852.052 332.52367 332.52367 182166.49 182166.49 1101.3328 1101.3328 Loop time of 57.7661 on 1 procs for 1000 steps with 4000 atoms Performance: 1.496 ns/day, 16.046 hours/ns, 17.311 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.89 | 56.89 | 56.89 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22181 | 0.22181 | 0.22181 | 0.0 | 0.38 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.56815 | 0.56815 | 0.56815 | 0.0 | 0.98 Other | | 0.0859 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15897e+06 ave 3.15897e+06 max 3.15897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158970 Ave neighs/atom = 789.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -76680.167 -76680.167 -76852.052 -76852.052 332.52367 332.52367 182166.49 182166.49 1101.3328 1101.3328 3000 -76681.334 -76681.334 -76853.06 -76853.06 332.21525 332.21525 182251.85 182251.85 -1525.399 -1525.399 Loop time of 58.335 on 1 procs for 1000 steps with 4000 atoms Performance: 1.481 ns/day, 16.204 hours/ns, 17.142 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.679 | 57.679 | 57.679 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18197 | 0.18197 | 0.18197 | 0.0 | 0.31 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.38823 | 0.38823 | 0.38823 | 0.0 | 0.67 Other | | 0.08595 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15914e+06 ave 3.15914e+06 max 3.15914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159138 Ave neighs/atom = 789.784 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -76681.334 -76681.334 -76853.06 -76853.06 332.21525 332.21525 182251.85 182251.85 -1525.399 -1525.399 4000 -76676.157 -76676.157 -76847.026 -76847.026 330.55738 330.55738 182144.83 182144.83 1974.8891 1974.8891 Loop time of 57.704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.497 ns/day, 16.029 hours/ns, 17.330 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.815 | 56.815 | 56.815 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28169 | 0.28169 | 0.28169 | 0.0 | 0.49 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.53006 | 0.53006 | 0.53006 | 0.0 | 0.92 Other | | 0.07725 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15882e+06 ave 3.15882e+06 max 3.15882e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158820 Ave neighs/atom = 789.705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -76676.157 -76676.157 -76847.026 -76847.026 330.55738 330.55738 182144.83 182144.83 1974.8891 1974.8891 5000 -76682.39 -76682.39 -76855.704 -76855.704 335.28802 335.28802 182286.02 182286.02 -2651.7939 -2651.7939 Loop time of 54.8641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.240 hours/ns, 18.227 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.174 | 54.174 | 54.174 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25544 | 0.25544 | 0.25544 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34879 | 0.34879 | 0.34879 | 0.0 | 0.64 Other | | 0.08594 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15901e+06 ave 3.15901e+06 max 3.15901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159010 Ave neighs/atom = 789.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 329.328402318792, Press = -108.217502139895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -76682.39 -76682.39 -76855.704 -76855.704 335.28802 335.28802 182286.02 182286.02 -2651.7939 -2651.7939 6000 -76676.256 -76676.256 -76846.062 -76846.062 328.49964 328.49964 182173.81 182173.81 1150.1347 1150.1347 Loop time of 56.3234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.534 ns/day, 15.645 hours/ns, 17.755 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.63 | 55.63 | 55.63 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.272 | 0.272 | 0.272 | 0.0 | 0.48 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.37602 | 0.37602 | 0.37602 | 0.0 | 0.67 Other | | 0.04581 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15892e+06 ave 3.15892e+06 max 3.15892e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158922 Ave neighs/atom = 789.731 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.988538181413, Press = 7.00067205593584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -76676.256 -76676.256 -76846.062 -76846.062 328.49964 328.49964 182173.81 182173.81 1150.1347 1150.1347 7000 -76682.083 -76682.083 -76848.804 -76848.804 322.53315 322.53315 182239.64 182239.64 -974.83694 -974.83694 Loop time of 56.1859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.538 ns/day, 15.607 hours/ns, 17.798 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.495 | 55.495 | 55.495 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27214 | 0.27214 | 0.27214 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37309 | 0.37309 | 0.37309 | 0.0 | 0.66 Other | | 0.04577 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.159e+06 ave 3.159e+06 max 3.159e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159004 Ave neighs/atom = 789.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.829609071536, Press = 4.43113273155869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -76682.083 -76682.083 -76848.804 -76848.804 322.53315 322.53315 182239.64 182239.64 -974.83694 -974.83694 8000 -76679.093 -76679.093 -76855.166 -76855.166 340.62572 340.62572 182240.57 182240.57 -1256.6275 -1256.6275 Loop time of 52.4529 on 1 procs for 1000 steps with 4000 atoms Performance: 1.647 ns/day, 14.570 hours/ns, 19.065 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.751 | 51.751 | 51.751 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33219 | 0.33219 | 0.33219 | 0.0 | 0.63 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34338 | 0.34338 | 0.34338 | 0.0 | 0.65 Other | | 0.02598 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1589e+06 ave 3.1589e+06 max 3.1589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158898 Ave neighs/atom = 789.725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.937012085112, Press = -1.61258385276901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -76679.093 -76679.093 -76855.166 -76855.166 340.62572 340.62572 182240.57 182240.57 -1256.6275 -1256.6275 9000 -76685.272 -76685.272 -76860.262 -76860.262 338.52933 338.52933 182169.84 182169.84 632.86164 632.86164 Loop time of 53.1699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.625 ns/day, 14.769 hours/ns, 18.808 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.521 | 52.521 | 52.521 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24125 | 0.24125 | 0.24125 | 0.0 | 0.45 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34161 | 0.34161 | 0.34161 | 0.0 | 0.64 Other | | 0.0658 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15889e+06 ave 3.15889e+06 max 3.15889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158892 Ave neighs/atom = 789.723 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.7969167538, Press = -1.1682160466859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -76685.272 -76685.272 -76860.262 -76860.262 338.52933 338.52933 182169.84 182169.84 632.86164 632.86164 10000 -76679.078 -76679.078 -76848.074 -76848.074 326.93376 326.93376 182198.82 182198.82 293.97266 293.97266 Loop time of 53.5604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.613 ns/day, 14.878 hours/ns, 18.670 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.728 | 52.728 | 52.728 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17246 | 0.17246 | 0.17246 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.49342 | 0.49342 | 0.49342 | 0.0 | 0.92 Other | | 0.1661 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15903e+06 ave 3.15903e+06 max 3.15903e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159034 Ave neighs/atom = 789.759 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.430346803752, Press = 0.421079006863422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -76679.078 -76679.078 -76848.074 -76848.074 326.93376 326.93376 182198.82 182198.82 293.97266 293.97266 11000 -76681.795 -76681.795 -76855.287 -76855.287 335.63209 335.63209 182181.88 182181.88 496.70262 496.70262 Loop time of 54.5461 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.152 hours/ns, 18.333 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.814 | 53.814 | 53.814 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28306 | 0.28306 | 0.28306 | 0.0 | 0.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36338 | 0.36338 | 0.36338 | 0.0 | 0.67 Other | | 0.08602 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.159e+06 ave 3.159e+06 max 3.159e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158998 Ave neighs/atom = 789.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.500159614791, Press = -0.624643036248141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -76681.795 -76681.795 -76855.287 -76855.287 335.63209 335.63209 182181.88 182181.88 496.70262 496.70262 12000 -76683.096 -76683.096 -76850.7 -76850.7 324.24 324.24 182206.08 182206.08 -39.820785 -39.820785 Loop time of 54.6645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.185 hours/ns, 18.293 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.05 | 54.05 | 54.05 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23198 | 0.23198 | 0.23198 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3159 | 0.3159 | 0.3159 | 0.0 | 0.58 Other | | 0.06615 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15911e+06 ave 3.15911e+06 max 3.15911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159108 Ave neighs/atom = 789.777 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.248869830197, Press = 0.471654285813368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -76683.096 -76683.096 -76850.7 -76850.7 324.24 324.24 182206.08 182206.08 -39.820785 -39.820785 13000 -76681.183 -76681.183 -76853.737 -76853.737 333.81839 333.81839 182157.66 182157.66 1314.4998 1314.4998 Loop time of 55.5292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.556 ns/day, 15.425 hours/ns, 18.009 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.94 | 54.94 | 54.94 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2115 | 0.2115 | 0.2115 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3114 | 0.3114 | 0.3114 | 0.0 | 0.56 Other | | 0.06605 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15888e+06 ave 3.15888e+06 max 3.15888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158880 Ave neighs/atom = 789.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.422158869713, Press = 0.705581053905408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -76681.183 -76681.183 -76853.737 -76853.737 333.81839 333.81839 182157.66 182157.66 1314.4998 1314.4998 14000 -76679.786 -76679.786 -76846.451 -76846.451 322.42581 322.42581 182294.91 182294.91 -2544.6329 -2544.6329 Loop time of 53.8415 on 1 procs for 1000 steps with 4000 atoms Performance: 1.605 ns/day, 14.956 hours/ns, 18.573 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.84 | 52.84 | 52.84 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37177 | 0.37177 | 0.37177 | 0.0 | 0.69 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48359 | 0.48359 | 0.48359 | 0.0 | 0.90 Other | | 0.1461 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15915e+06 ave 3.15915e+06 max 3.15915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159148 Ave neighs/atom = 789.787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.661907908655, Press = 0.716952200780866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -76679.786 -76679.786 -76846.451 -76846.451 322.42581 322.42581 182294.91 182294.91 -2544.6329 -2544.6329 15000 -76672.336 -76672.336 -76852.682 -76852.682 348.8922 348.8922 182227.39 182227.39 -700.44816 -700.44816 Loop time of 51.9825 on 1 procs for 1000 steps with 4000 atoms Performance: 1.662 ns/day, 14.440 hours/ns, 19.237 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.36 | 51.36 | 51.36 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22288 | 0.22288 | 0.22288 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35339 | 0.35339 | 0.35339 | 0.0 | 0.68 Other | | 0.046 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15861e+06 ave 3.15861e+06 max 3.15861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158608 Ave neighs/atom = 789.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.744609501627, Press = -1.43067963212375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -76672.336 -76672.336 -76852.682 -76852.682 348.8922 348.8922 182227.39 182227.39 -700.44816 -700.44816 16000 -76681.047 -76681.047 -76853.169 -76853.169 332.9802 332.9802 182160.75 182160.75 1226.9277 1226.9277 Loop time of 52.6243 on 1 procs for 1000 steps with 4000 atoms Performance: 1.642 ns/day, 14.618 hours/ns, 19.003 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.761 | 51.761 | 51.761 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30287 | 0.30287 | 0.30287 | 0.0 | 0.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47434 | 0.47434 | 0.47434 | 0.0 | 0.90 Other | | 0.08606 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15898e+06 ave 3.15898e+06 max 3.15898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158984 Ave neighs/atom = 789.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.89719148433, Press = 0.00685233969288736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -76681.047 -76681.047 -76853.169 -76853.169 332.9802 332.9802 182160.75 182160.75 1226.9277 1226.9277 17000 -76681.103 -76681.103 -76856.012 -76856.012 338.37412 338.37412 182194.87 182194.87 88.473587 88.473587 Loop time of 50.7765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.105 hours/ns, 19.694 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.085 | 50.085 | 50.085 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28224 | 0.28224 | 0.28224 | 0.0 | 0.56 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.34331 | 0.34331 | 0.34331 | 0.0 | 0.68 Other | | 0.06617 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15909e+06 ave 3.15909e+06 max 3.15909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159092 Ave neighs/atom = 789.773 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.969080113724, Press = 1.42244518264484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -76681.103 -76681.103 -76856.012 -76856.012 338.37412 338.37412 182194.87 182194.87 88.473587 88.473587 18000 -76683.239 -76683.239 -76853.103 -76853.103 328.61325 328.61325 182232.48 182232.48 -942.17066 -942.17066 Loop time of 51.5355 on 1 procs for 1000 steps with 4000 atoms Performance: 1.677 ns/day, 14.315 hours/ns, 19.404 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.866 | 50.866 | 50.866 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18115 | 0.18115 | 0.18115 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46236 | 0.46236 | 0.46236 | 0.0 | 0.90 Other | | 0.02551 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1591e+06 ave 3.1591e+06 max 3.1591e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159104 Ave neighs/atom = 789.776 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.006884451291, Press = -0.64934603922054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -76683.239 -76683.239 -76853.103 -76853.103 328.61325 328.61325 182232.48 182232.48 -942.17066 -942.17066 19000 -76677.53 -76677.53 -76853.974 -76853.974 341.3414 341.3414 182150.96 182150.96 1522.1507 1522.1507 Loop time of 51.7346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.670 ns/day, 14.371 hours/ns, 19.329 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.087 | 51.087 | 51.087 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16229 | 0.16229 | 0.16229 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.35864 | 0.35864 | 0.35864 | 0.0 | 0.69 Other | | 0.1261 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15884e+06 ave 3.15884e+06 max 3.15884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158840 Ave neighs/atom = 789.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.88397130599, Press = -0.659022926559161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -76677.53 -76677.53 -76853.974 -76853.974 341.3414 341.3414 182150.96 182150.96 1522.1507 1522.1507 20000 -76680.746 -76680.746 -76856.572 -76856.572 340.14598 340.14598 182099.28 182099.28 2961.5345 2961.5345 Loop time of 52.2008 on 1 procs for 1000 steps with 4000 atoms Performance: 1.655 ns/day, 14.500 hours/ns, 19.157 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.472 | 51.472 | 51.472 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18609 | 0.18609 | 0.18609 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42351 | 0.42351 | 0.42351 | 0.0 | 0.81 Other | | 0.1193 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15931e+06 ave 3.15931e+06 max 3.15931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159310 Ave neighs/atom = 789.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.798936435357, Press = 0.728198938320875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -76680.746 -76680.746 -76856.572 -76856.572 340.14598 340.14598 182099.28 182099.28 2961.5345 2961.5345 21000 -76677.327 -76677.327 -76851.114 -76851.114 336.20332 336.20332 182219.55 182219.55 -435.93216 -435.93216 Loop time of 57.22 on 1 procs for 1000 steps with 4000 atoms Performance: 1.510 ns/day, 15.894 hours/ns, 17.476 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.608 | 56.608 | 56.608 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26246 | 0.26246 | 0.26246 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28329 | 0.28329 | 0.28329 | 0.0 | 0.50 Other | | 0.06611 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15931e+06 ave 3.15931e+06 max 3.15931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159308 Ave neighs/atom = 789.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.861818397281, Press = -0.03323448433738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -76677.327 -76677.327 -76851.114 -76851.114 336.20332 336.20332 182219.55 182219.55 -435.93216 -435.93216 22000 -76682.697 -76682.697 -76852.105 -76852.105 327.73099 327.73099 182209.71 182209.71 -215.44699 -215.44699 Loop time of 61.3619 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.045 hours/ns, 16.297 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.479 | 60.479 | 60.479 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27393 | 0.27393 | 0.27393 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5528 | 0.5528 | 0.5528 | 0.0 | 0.90 Other | | 0.05606 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15894e+06 ave 3.15894e+06 max 3.15894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158936 Ave neighs/atom = 789.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.882882553997, Press = -0.690792722151989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -76682.697 -76682.697 -76852.105 -76852.105 327.73099 327.73099 182209.71 182209.71 -215.44699 -215.44699 23000 -76678.858 -76678.858 -76852.672 -76852.672 336.25493 336.25493 182180.31 182180.31 683.84768 683.84768 Loop time of 53.1665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.625 ns/day, 14.768 hours/ns, 18.809 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.463 | 52.463 | 52.463 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26371 | 0.26371 | 0.26371 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35312 | 0.35312 | 0.35312 | 0.0 | 0.66 Other | | 0.08629 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15897e+06 ave 3.15897e+06 max 3.15897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158968 Ave neighs/atom = 789.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.811031820214, Press = 0.0336147899794057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -76678.858 -76678.858 -76852.672 -76852.672 336.25493 336.25493 182180.31 182180.31 683.84768 683.84768 24000 -76679.328 -76679.328 -76851.969 -76851.969 333.98437 333.98437 182179.72 182179.72 718.64144 718.64144 Loop time of 56.6752 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.743 hours/ns, 17.644 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.789 | 55.789 | 55.789 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33766 | 0.33766 | 0.33766 | 0.0 | 0.60 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.50299 | 0.50299 | 0.50299 | 0.0 | 0.89 Other | | 0.04545 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15914e+06 ave 3.15914e+06 max 3.15914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159136 Ave neighs/atom = 789.784 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.778005871684, Press = 0.470949281421185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -76679.328 -76679.328 -76851.969 -76851.969 333.98437 333.98437 182179.72 182179.72 718.64144 718.64144 25000 -76680.373 -76680.373 -76856.817 -76856.817 341.34179 341.34179 182227.34 182227.34 -923.01079 -923.01079 Loop time of 57.1395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.872 hours/ns, 17.501 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.487 | 56.487 | 56.487 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18243 | 0.18243 | 0.18243 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40384 | 0.40384 | 0.40384 | 0.0 | 0.71 Other | | 0.06592 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15905e+06 ave 3.15905e+06 max 3.15905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159048 Ave neighs/atom = 789.762 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.768529918841, Press = -0.404164653901821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -76680.373 -76680.373 -76856.817 -76856.817 341.34179 341.34179 182227.34 182227.34 -923.01079 -923.01079 26000 -76679.096 -76679.096 -76854.059 -76854.059 338.47756 338.47756 182170.39 182170.39 919.71495 919.71495 Loop time of 56.4128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.532 ns/day, 15.670 hours/ns, 17.726 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.677 | 55.677 | 55.677 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22211 | 0.22211 | 0.22211 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.42831 | 0.42831 | 0.42831 | 0.0 | 0.76 Other | | 0.08568 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15895e+06 ave 3.15895e+06 max 3.15895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158950 Ave neighs/atom = 789.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.858290799472, Press = -0.366833058016218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -76679.096 -76679.096 -76854.059 -76854.059 338.47756 338.47756 182170.39 182170.39 919.71495 919.71495 27000 -76678.659 -76678.659 -76850.6 -76850.6 332.63243 332.63243 182200.14 182200.14 155.81006 155.81006 Loop time of 55.4269 on 1 procs for 1000 steps with 4000 atoms Performance: 1.559 ns/day, 15.396 hours/ns, 18.042 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.734 | 54.734 | 54.734 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19452 | 0.19452 | 0.19452 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40091 | 0.40091 | 0.40091 | 0.0 | 0.72 Other | | 0.09755 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1591e+06 ave 3.1591e+06 max 3.1591e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159098 Ave neighs/atom = 789.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.821601679575, Press = 0.502922382872078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -76678.659 -76678.659 -76850.6 -76850.6 332.63243 332.63243 182200.14 182200.14 155.81006 155.81006 28000 -76685.252 -76685.252 -76853.551 -76853.551 325.58426 325.58426 182246.09 182246.09 -1383.3228 -1383.3228 Loop time of 52.4303 on 1 procs for 1000 steps with 4000 atoms Performance: 1.648 ns/day, 14.564 hours/ns, 19.073 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.705 | 51.705 | 51.705 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32184 | 0.32184 | 0.32184 | 0.0 | 0.61 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31714 | 0.31714 | 0.31714 | 0.0 | 0.60 Other | | 0.08582 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15877e+06 ave 3.15877e+06 max 3.15877e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158766 Ave neighs/atom = 789.692 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.749082568115, Press = -0.569270388245429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -76685.252 -76685.252 -76853.551 -76853.551 325.58426 325.58426 182246.09 182246.09 -1383.3228 -1383.3228 29000 -76677.623 -76677.623 -76851.209 -76851.209 335.81451 335.81451 182195.92 182195.92 275.1812 275.1812 Loop time of 45.0917 on 1 procs for 1000 steps with 4000 atoms Performance: 1.916 ns/day, 12.525 hours/ns, 22.177 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.41 | 44.41 | 44.41 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21196 | 0.21196 | 0.21196 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40312 | 0.40312 | 0.40312 | 0.0 | 0.89 Other | | 0.06617 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15902e+06 ave 3.15902e+06 max 3.15902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159020 Ave neighs/atom = 789.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.724765012753, Press = -0.0939242908812631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -76677.623 -76677.623 -76851.209 -76851.209 335.81451 335.81451 182195.92 182195.92 275.1812 275.1812 30000 -76683.86 -76683.86 -76853.27 -76853.27 327.73524 327.73524 182185.65 182185.65 467.68159 467.68159 Loop time of 43.119 on 1 procs for 1000 steps with 4000 atoms Performance: 2.004 ns/day, 11.977 hours/ns, 23.192 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.447 | 42.447 | 42.447 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28239 | 0.28239 | 0.28239 | 0.0 | 0.65 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30406 | 0.30406 | 0.30406 | 0.0 | 0.71 Other | | 0.08598 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15905e+06 ave 3.15905e+06 max 3.15905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159048 Ave neighs/atom = 789.762 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.687067833475, Press = -0.0368358961746943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -76683.86 -76683.86 -76853.27 -76853.27 327.73524 327.73524 182185.65 182185.65 467.68159 467.68159 31000 -76681.376 -76681.376 -76853.001 -76853.001 332.02061 332.02061 182230.47 182230.47 -862.75522 -862.75522 Loop time of 43.1342 on 1 procs for 1000 steps with 4000 atoms Performance: 2.003 ns/day, 11.982 hours/ns, 23.183 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.603 | 42.603 | 42.603 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24306 | 0.24306 | 0.24306 | 0.0 | 0.56 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26239 | 0.26239 | 0.26239 | 0.0 | 0.61 Other | | 0.02605 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15918e+06 ave 3.15918e+06 max 3.15918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159184 Ave neighs/atom = 789.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.729045042182, Press = 0.864226467036291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -76681.376 -76681.376 -76853.001 -76853.001 332.02061 332.02061 182230.47 182230.47 -862.75522 -862.75522 32000 -76678.871 -76678.871 -76852.31 -76852.31 335.5296 335.5296 182244.1 182244.1 -1231.5246 -1231.5246 Loop time of 43.4656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.988 ns/day, 12.074 hours/ns, 23.007 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.874 | 42.874 | 42.874 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25328 | 0.25328 | 0.25328 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3125 | 0.3125 | 0.3125 | 0.0 | 0.72 Other | | 0.02631 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15886e+06 ave 3.15886e+06 max 3.15886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158858 Ave neighs/atom = 789.715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.765293373338, Press = -0.312760057039858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -76678.871 -76678.871 -76852.31 -76852.31 335.5296 335.5296 182244.1 182244.1 -1231.5246 -1231.5246 33000 -76678.454 -76678.454 -76852.979 -76852.979 337.62977 337.62977 182178.89 182178.89 709.60176 709.60176 Loop time of 49.8554 on 1 procs for 1000 steps with 4000 atoms Performance: 1.733 ns/day, 13.849 hours/ns, 20.058 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.185 | 49.185 | 49.185 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3014 | 0.3014 | 0.3014 | 0.0 | 0.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30331 | 0.30331 | 0.30331 | 0.0 | 0.61 Other | | 0.06574 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1589e+06 ave 3.1589e+06 max 3.1589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158902 Ave neighs/atom = 789.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.708559464122, Press = 0.107349428332913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -76678.454 -76678.454 -76852.979 -76852.979 337.62977 337.62977 182178.89 182178.89 709.60176 709.60176 34000 -76678.489 -76678.489 -76852.394 -76852.394 336.43149 336.43149 182235.03 182235.03 -957.63656 -957.63656 Loop time of 49.7306 on 1 procs for 1000 steps with 4000 atoms Performance: 1.737 ns/day, 13.814 hours/ns, 20.108 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.08 | 49.08 | 49.08 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22236 | 0.22236 | 0.22236 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38271 | 0.38271 | 0.38271 | 0.0 | 0.77 Other | | 0.04564 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15916e+06 ave 3.15916e+06 max 3.15916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159162 Ave neighs/atom = 789.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.706488770965, Press = 0.0538482159511732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -76678.489 -76678.489 -76852.394 -76852.394 336.43149 336.43149 182235.03 182235.03 -957.63656 -957.63656 35000 -76674.489 -76674.489 -76851.484 -76851.484 342.41041 342.41041 182172 182172 1015.2089 1015.2089 Loop time of 50.2845 on 1 procs for 1000 steps with 4000 atoms Performance: 1.718 ns/day, 13.968 hours/ns, 19.887 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.683 | 49.683 | 49.683 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20166 | 0.20166 | 0.20166 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35372 | 0.35372 | 0.35372 | 0.0 | 0.70 Other | | 0.04591 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15898e+06 ave 3.15898e+06 max 3.15898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158978 Ave neighs/atom = 789.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.696145325636, Press = -0.379612525064073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -76674.489 -76674.489 -76851.484 -76851.484 342.41041 342.41041 182172 182172 1015.2089 1015.2089 36000 -76679.958 -76679.958 -76849.515 -76849.515 328.01929 328.01929 182167.87 182167.87 1169.4203 1169.4203 Loop time of 48.9783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.605 hours/ns, 20.417 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.373 | 48.373 | 48.373 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19566 | 0.19566 | 0.19566 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38396 | 0.38396 | 0.38396 | 0.0 | 0.78 Other | | 0.02588 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15911e+06 ave 3.15911e+06 max 3.15911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159106 Ave neighs/atom = 789.777 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.708384491459, Press = 0.546266489718543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -76679.958 -76679.958 -76849.515 -76849.515 328.01929 328.01929 182167.87 182167.87 1169.4203 1169.4203 37000 -76680.049 -76680.049 -76853.291 -76853.291 335.14867 335.14867 182251.65 182251.65 -1504.5718 -1504.5718 Loop time of 48.5023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.473 hours/ns, 20.618 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.686 | 47.686 | 47.686 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27158 | 0.27158 | 0.27158 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43824 | 0.43824 | 0.43824 | 0.0 | 0.90 Other | | 0.1065 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15902e+06 ave 3.15902e+06 max 3.15902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159018 Ave neighs/atom = 789.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.721173864144, Press = -0.214193650203239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -76680.049 -76680.049 -76853.291 -76853.291 335.14867 335.14867 182251.65 182251.65 -1504.5718 -1504.5718 38000 -76676.423 -76676.423 -76851.508 -76851.508 338.71468 338.71468 182154.8 182154.8 1505.9409 1505.9409 Loop time of 47.8486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.806 ns/day, 13.291 hours/ns, 20.899 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.175 | 47.175 | 47.175 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16135 | 0.16135 | 0.16135 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4363 | 0.4363 | 0.4363 | 0.0 | 0.91 Other | | 0.07584 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15889e+06 ave 3.15889e+06 max 3.15889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158886 Ave neighs/atom = 789.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.729988012157, Press = 0.0874379186435609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -76676.423 -76676.423 -76851.508 -76851.508 338.71468 338.71468 182154.8 182154.8 1505.9409 1505.9409 39000 -76680.227 -76680.227 -76851.17 -76851.17 330.70076 330.70076 182255.1 182255.1 -1531.2547 -1531.2547 Loop time of 44.4363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.343 hours/ns, 22.504 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.947 | 43.947 | 43.947 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18141 | 0.18141 | 0.18141 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24213 | 0.24213 | 0.24213 | 0.0 | 0.54 Other | | 0.06575 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15911e+06 ave 3.15911e+06 max 3.15911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159114 Ave neighs/atom = 789.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.699279609168, Press = -0.38137217993526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -76680.227 -76680.227 -76851.17 -76851.17 330.70076 330.70076 182255.1 182255.1 -1531.2547 -1531.2547 40000 -76683.12 -76683.12 -76855.641 -76855.641 333.75353 333.75353 182172.44 182172.44 768.35075 768.35075 Loop time of 43.9471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.966 ns/day, 12.208 hours/ns, 22.755 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.335 | 43.335 | 43.335 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26302 | 0.26302 | 0.26302 | 0.0 | 0.60 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.32345 | 0.32345 | 0.32345 | 0.0 | 0.74 Other | | 0.02581 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15896e+06 ave 3.15896e+06 max 3.15896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158962 Ave neighs/atom = 789.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.689771585889, Press = -0.472163902634082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -76683.12 -76683.12 -76855.641 -76855.641 333.75353 333.75353 182172.44 182172.44 768.35075 768.35075 41000 -76675.69 -76675.69 -76852.388 -76852.388 341.83264 341.83264 182205.2 182205.2 -49.917631 -49.917631 Loop time of 43.9275 on 1 procs for 1000 steps with 4000 atoms Performance: 1.967 ns/day, 12.202 hours/ns, 22.765 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.277 | 43.277 | 43.277 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20127 | 0.20127 | 0.20127 | 0.0 | 0.46 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.40281 | 0.40281 | 0.40281 | 0.0 | 0.92 Other | | 0.04681 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15915e+06 ave 3.15915e+06 max 3.15915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159154 Ave neighs/atom = 789.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.654120845664, Press = 0.124873891979564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -76675.69 -76675.69 -76852.388 -76852.388 341.83264 341.83264 182205.2 182205.2 -49.917631 -49.917631 42000 -76683.721 -76683.721 -76853.566 -76853.566 328.57622 328.57622 182225.91 182225.91 -765.79991 -765.79991 Loop time of 43.9172 on 1 procs for 1000 steps with 4000 atoms Performance: 1.967 ns/day, 12.199 hours/ns, 22.770 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.237 | 43.237 | 43.237 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22189 | 0.22189 | 0.22189 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37282 | 0.37282 | 0.37282 | 0.0 | 0.85 Other | | 0.08586 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15908e+06 ave 3.15908e+06 max 3.15908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159082 Ave neighs/atom = 789.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.675678093102, Press = -0.0184143287574296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -76683.721 -76683.721 -76853.566 -76853.566 328.57622 328.57622 182225.91 182225.91 -765.79991 -765.79991 43000 -76677.648 -76677.648 -76852.999 -76852.999 339.22749 339.22749 182140.51 182140.51 1866.2298 1866.2298 Loop time of 43.8776 on 1 procs for 1000 steps with 4000 atoms Performance: 1.969 ns/day, 12.188 hours/ns, 22.791 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.35 | 43.35 | 43.35 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16145 | 0.16145 | 0.16145 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34078 | 0.34078 | 0.34078 | 0.0 | 0.78 Other | | 0.02575 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15901e+06 ave 3.15901e+06 max 3.15901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159008 Ave neighs/atom = 789.752 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.651849255099, Press = 0.00847145812189303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -76677.648 -76677.648 -76852.999 -76852.999 339.22749 339.22749 182140.51 182140.51 1866.2298 1866.2298 44000 -76682.119 -76682.119 -76854.441 -76854.441 333.36844 333.36844 182246.96 182246.96 -1437.4915 -1437.4915 Loop time of 42.9531 on 1 procs for 1000 steps with 4000 atoms Performance: 2.011 ns/day, 11.931 hours/ns, 23.281 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.425 | 42.425 | 42.425 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20118 | 0.20118 | 0.20118 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30158 | 0.30158 | 0.30158 | 0.0 | 0.70 Other | | 0.0257 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15919e+06 ave 3.15919e+06 max 3.15919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159188 Ave neighs/atom = 789.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.637652081316, Press = 0.153030679332949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -76682.119 -76682.119 -76854.441 -76854.441 333.36844 333.36844 182246.96 182246.96 -1437.4915 -1437.4915 45000 -76684.709 -76684.709 -76856.215 -76856.215 331.78919 331.78919 182203.39 182203.39 -205.94017 -205.94017 Loop time of 49.2023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.756 ns/day, 13.667 hours/ns, 20.324 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.138 | 48.138 | 48.138 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41295 | 0.41295 | 0.41295 | 0.0 | 0.84 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.58339 | 0.58339 | 0.58339 | 0.0 | 1.19 Other | | 0.06776 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15888e+06 ave 3.15888e+06 max 3.15888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158878 Ave neighs/atom = 789.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.658622659705, Press = -0.0473420019168798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -76684.709 -76684.709 -76856.215 -76856.215 331.78919 331.78919 182203.39 182203.39 -205.94017 -205.94017 46000 -76678.421 -76678.421 -76850.33 -76850.33 332.56936 332.56936 182141.63 182141.63 1940.1118 1940.1118 Loop time of 49.5224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.745 ns/day, 13.756 hours/ns, 20.193 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.883 | 48.883 | 48.883 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31335 | 0.31335 | 0.31335 | 0.0 | 0.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29997 | 0.29997 | 0.29997 | 0.0 | 0.61 Other | | 0.02617 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15908e+06 ave 3.15908e+06 max 3.15908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159076 Ave neighs/atom = 789.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.611251769826, Press = -0.154801610152613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -76678.421 -76678.421 -76850.33 -76850.33 332.56936 332.56936 182141.63 182141.63 1940.1118 1940.1118 47000 -76687.437 -76687.437 -76855.95 -76855.95 326.00098 326.00098 182198.54 182198.54 -61.264761 -61.264761 Loop time of 49.4516 on 1 procs for 1000 steps with 4000 atoms Performance: 1.747 ns/day, 13.737 hours/ns, 20.222 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.921 | 48.921 | 48.921 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19312 | 0.19312 | 0.19312 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25185 | 0.25185 | 0.25185 | 0.0 | 0.51 Other | | 0.08592 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15915e+06 ave 3.15915e+06 max 3.15915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159150 Ave neighs/atom = 789.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.594836639945, Press = 0.427155333162343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -76687.437 -76687.437 -76855.95 -76855.95 326.00098 326.00098 182198.54 182198.54 -61.264761 -61.264761 48000 -76676.125 -76676.125 -76851.902 -76851.902 340.05279 340.05279 182247.89 182247.89 -1326.4736 -1326.4736 Loop time of 48.467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.783 ns/day, 13.463 hours/ns, 20.633 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.815 | 47.815 | 47.815 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28315 | 0.28315 | 0.28315 | 0.0 | 0.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32239 | 0.32239 | 0.32239 | 0.0 | 0.67 Other | | 0.04603 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15915e+06 ave 3.15915e+06 max 3.15915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159146 Ave neighs/atom = 789.787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.581798696869, Press = -0.0728328249789517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -76676.125 -76676.125 -76851.902 -76851.902 340.05279 340.05279 182247.89 182247.89 -1326.4736 -1326.4736 49000 -76680.247 -76680.247 -76850.325 -76850.325 329.0275 329.0275 182180.22 182180.22 759.8243 759.8243 Loop time of 45.0662 on 1 procs for 1000 steps with 4000 atoms Performance: 1.917 ns/day, 12.518 hours/ns, 22.190 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.468 | 44.468 | 44.468 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20341 | 0.20341 | 0.20341 | 0.0 | 0.45 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3675 | 0.3675 | 0.3675 | 0.0 | 0.82 Other | | 0.02748 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15886e+06 ave 3.15886e+06 max 3.15886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158862 Ave neighs/atom = 789.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.59254747305, Press = 0.0324528211987375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -76680.247 -76680.247 -76850.325 -76850.325 329.0275 329.0275 182180.22 182180.22 759.8243 759.8243 50000 -76674.27 -76674.27 -76848.369 -76848.369 336.80593 336.80593 182212.16 182212.16 -89.798534 -89.798534 Loop time of 45.9736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.879 ns/day, 12.770 hours/ns, 21.752 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.278 | 45.278 | 45.278 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27357 | 0.27357 | 0.27357 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35602 | 0.35602 | 0.35602 | 0.0 | 0.77 Other | | 0.06646 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15902e+06 ave 3.15902e+06 max 3.15902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159016 Ave neighs/atom = 789.754 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.659230421283, Press = 0.366343805269225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -76674.27 -76674.27 -76848.369 -76848.369 336.80593 336.80593 182212.16 182212.16 -89.798534 -89.798534 51000 -76681.611 -76681.611 -76853.501 -76853.501 332.53232 332.53232 182251.27 182251.27 -1527.2724 -1527.2724 Loop time of 46.339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.865 ns/day, 12.872 hours/ns, 21.580 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.815 | 45.815 | 45.815 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20339 | 0.20339 | 0.20339 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27468 | 0.27468 | 0.27468 | 0.0 | 0.59 Other | | 0.04631 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.159e+06 ave 3.159e+06 max 3.159e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158996 Ave neighs/atom = 789.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.689207174314, Press = -0.21102736087902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -76681.611 -76681.611 -76853.501 -76853.501 332.53232 332.53232 182251.27 182251.27 -1527.2724 -1527.2724 52000 -76683.169 -76683.169 -76857.142 -76857.142 336.56203 336.56203 182118.8 182118.8 2332.2804 2332.2804 Loop time of 48.3857 on 1 procs for 1000 steps with 4000 atoms Performance: 1.786 ns/day, 13.440 hours/ns, 20.667 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.702 | 47.702 | 47.702 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31363 | 0.31363 | 0.31363 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34417 | 0.34417 | 0.34417 | 0.0 | 0.71 Other | | 0.02637 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15866e+06 ave 3.15866e+06 max 3.15866e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158658 Ave neighs/atom = 789.664 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.691968419035, Press = 0.194701022128068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -76683.169 -76683.169 -76857.142 -76857.142 336.56203 336.56203 182118.8 182118.8 2332.2804 2332.2804 53000 -76679.246 -76679.246 -76855.894 -76855.894 341.7376 341.7376 182215.55 182215.55 -532.86423 -532.86423 Loop time of 47.6681 on 1 procs for 1000 steps with 4000 atoms Performance: 1.813 ns/day, 13.241 hours/ns, 20.978 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.034 | 47.034 | 47.034 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19252 | 0.19252 | 0.19252 | 0.0 | 0.40 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.38547 | 0.38547 | 0.38547 | 0.0 | 0.81 Other | | 0.05636 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15926e+06 ave 3.15926e+06 max 3.15926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159260 Ave neighs/atom = 789.815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.713264791899, Press = 0.57435011648538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -76679.246 -76679.246 -76855.894 -76855.894 341.7376 341.7376 182215.55 182215.55 -532.86423 -532.86423 54000 -76682.312 -76682.312 -76853.108 -76853.108 330.41542 330.41542 182232.01 182232.01 -927.96973 -927.96973 Loop time of 45.0006 on 1 procs for 1000 steps with 4000 atoms Performance: 1.920 ns/day, 12.500 hours/ns, 22.222 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.508 | 44.508 | 44.508 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18603 | 0.18603 | 0.18603 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28044 | 0.28044 | 0.28044 | 0.0 | 0.62 Other | | 0.02622 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15897e+06 ave 3.15897e+06 max 3.15897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158974 Ave neighs/atom = 789.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.746255012272, Press = -0.166892260083857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -76682.312 -76682.312 -76853.108 -76853.108 330.41542 330.41542 182232.01 182232.01 -927.96973 -927.96973 55000 -76673.334 -76673.334 -76846.504 -76846.504 335.00819 335.00819 182193.54 182193.54 554.79381 554.79381 Loop time of 44.4806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.942 ns/day, 12.356 hours/ns, 22.482 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.902 | 43.902 | 43.902 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18257 | 0.18257 | 0.18257 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35047 | 0.35047 | 0.35047 | 0.0 | 0.79 Other | | 0.04599 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15885e+06 ave 3.15885e+06 max 3.15885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158850 Ave neighs/atom = 789.712 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.772332156021, Press = 0.205136834930685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -76673.334 -76673.334 -76846.504 -76846.504 335.00819 335.00819 182193.54 182193.54 554.79381 554.79381 56000 -76681.086 -76681.086 -76853.533 -76853.533 333.61109 333.61109 182213.39 182213.39 -375.74421 -375.74421 Loop time of 44.2279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.954 ns/day, 12.286 hours/ns, 22.610 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.594 | 43.594 | 43.594 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22272 | 0.22272 | 0.22272 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32428 | 0.32428 | 0.32428 | 0.0 | 0.73 Other | | 0.08684 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15897e+06 ave 3.15897e+06 max 3.15897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158972 Ave neighs/atom = 789.743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.81182087492, Press = -0.20163414396953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -76681.086 -76681.086 -76853.533 -76853.533 333.61109 333.61109 182213.39 182213.39 -375.74421 -375.74421 57000 -76680.932 -76680.932 -76850.917 -76850.917 328.84712 328.84712 182125.02 182125.02 2410.3196 2410.3196 Loop time of 42.7738 on 1 procs for 1000 steps with 4000 atoms Performance: 2.020 ns/day, 11.882 hours/ns, 23.379 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.189 | 42.189 | 42.189 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20362 | 0.20362 | 0.20362 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33461 | 0.33461 | 0.33461 | 0.0 | 0.78 Other | | 0.04623 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15895e+06 ave 3.15895e+06 max 3.15895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158946 Ave neighs/atom = 789.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.826509447788, Press = 0.233832592943707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -76680.932 -76680.932 -76850.917 -76850.917 328.84712 328.84712 182125.02 182125.02 2410.3196 2410.3196 58000 -76678.447 -76678.447 -76851.082 -76851.082 333.97378 333.97378 182238.86 182238.86 -1020.5475 -1020.5475 Loop time of 44.5811 on 1 procs for 1000 steps with 4000 atoms Performance: 1.938 ns/day, 12.384 hours/ns, 22.431 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.886 | 43.886 | 43.886 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24364 | 0.24364 | 0.24364 | 0.0 | 0.55 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4049 | 0.4049 | 0.4049 | 0.0 | 0.91 Other | | 0.04648 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15925e+06 ave 3.15925e+06 max 3.15925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159248 Ave neighs/atom = 789.812 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.793875105019, Press = -0.0918214837600344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -76678.447 -76678.447 -76851.082 -76851.082 333.97378 333.97378 182238.86 182238.86 -1020.5475 -1020.5475 59000 -76687.623 -76687.623 -76854.378 -76854.378 322.59779 322.59779 182135.81 182135.81 1903.5987 1903.5987 Loop time of 47.1534 on 1 procs for 1000 steps with 4000 atoms Performance: 1.832 ns/day, 13.098 hours/ns, 21.207 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.427 | 46.427 | 46.427 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29251 | 0.29251 | 0.29251 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34761 | 0.34761 | 0.34761 | 0.0 | 0.74 Other | | 0.08608 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15906e+06 ave 3.15906e+06 max 3.15906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159062 Ave neighs/atom = 789.765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.775926237411, Press = -0.039984568538066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -76687.623 -76687.623 -76854.378 -76854.378 322.59779 322.59779 182135.81 182135.81 1903.5987 1903.5987 60000 -76676.064 -76676.064 -76850.812 -76850.812 338.06062 338.06062 182230.27 182230.27 -742.58096 -742.58096 Loop time of 45.6532 on 1 procs for 1000 steps with 4000 atoms Performance: 1.893 ns/day, 12.681 hours/ns, 21.904 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.034 | 45.034 | 45.034 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24019 | 0.24019 | 0.24019 | 0.0 | 0.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3533 | 0.3533 | 0.3533 | 0.0 | 0.77 Other | | 0.02604 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15913e+06 ave 3.15913e+06 max 3.15913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159132 Ave neighs/atom = 789.783 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.74941722866, Press = 0.282830289830737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -76676.064 -76676.064 -76850.812 -76850.812 338.06062 338.06062 182230.27 182230.27 -742.58096 -742.58096 61000 -76680.048 -76680.048 -76848.601 -76848.601 326.0786 326.0786 182288.71 182288.71 -2443.5876 -2443.5876 Loop time of 42.4655 on 1 procs for 1000 steps with 4000 atoms Performance: 2.035 ns/day, 11.796 hours/ns, 23.549 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.875 | 41.875 | 41.875 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19215 | 0.19215 | 0.19215 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35292 | 0.35292 | 0.35292 | 0.0 | 0.83 Other | | 0.04592 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15895e+06 ave 3.15895e+06 max 3.15895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158954 Ave neighs/atom = 789.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.766853077565, Press = 0.00998438559878784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -76680.048 -76680.048 -76848.601 -76848.601 326.0786 326.0786 182288.71 182288.71 -2443.5876 -2443.5876 62000 -76674.723 -76674.723 -76849.48 -76849.48 338.07848 338.07848 182182.24 182182.24 774.5657 774.5657 Loop time of 41.8753 on 1 procs for 1000 steps with 4000 atoms Performance: 2.063 ns/day, 11.632 hours/ns, 23.880 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.281 | 41.281 | 41.281 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26401 | 0.26401 | 0.26401 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26387 | 0.26387 | 0.26387 | 0.0 | 0.63 Other | | 0.06654 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15862e+06 ave 3.15862e+06 max 3.15862e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158624 Ave neighs/atom = 789.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.80630351066, Press = -0.160658636520805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -76674.723 -76674.723 -76849.48 -76849.48 338.07848 338.07848 182182.24 182182.24 774.5657 774.5657 63000 -76677.258 -76677.258 -76850.459 -76850.459 335.06931 335.06931 182172.1 182172.1 1026.477 1026.477 Loop time of 37.4374 on 1 procs for 1000 steps with 4000 atoms Performance: 2.308 ns/day, 10.399 hours/ns, 26.711 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.986 | 36.986 | 36.986 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1791 | 0.1791 | 0.1791 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22648 | 0.22648 | 0.22648 | 0.0 | 0.60 Other | | 0.04627 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15893e+06 ave 3.15893e+06 max 3.15893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158926 Ave neighs/atom = 789.731 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.801737793022, Press = 0.0938355333828044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -76677.258 -76677.258 -76850.459 -76850.459 335.06931 335.06931 182172.1 182172.1 1026.477 1026.477 64000 -76684.951 -76684.951 -76855.026 -76855.026 329.02179 329.02179 182204.02 182204.02 -164.94613 -164.94613 Loop time of 59.1758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.460 ns/day, 16.438 hours/ns, 16.899 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.309 | 58.309 | 58.309 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32619 | 0.32619 | 0.32619 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45869 | 0.45869 | 0.45869 | 0.0 | 0.78 Other | | 0.08139 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1591e+06 ave 3.1591e+06 max 3.1591e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159100 Ave neighs/atom = 789.775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.786388902381, Press = 0.314009990304976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -76684.951 -76684.951 -76855.026 -76855.026 329.02179 329.02179 182204.02 182204.02 -164.94613 -164.94613 65000 -76678.106 -76678.106 -76849.999 -76849.999 332.53928 332.53928 182285.41 182285.41 -2380.583 -2380.583 Loop time of 62.0177 on 1 procs for 1000 steps with 4000 atoms Performance: 1.393 ns/day, 17.227 hours/ns, 16.124 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.139 | 61.139 | 61.139 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28868 | 0.28868 | 0.28868 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4086 | 0.4086 | 0.4086 | 0.0 | 0.66 Other | | 0.1818 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15914e+06 ave 3.15914e+06 max 3.15914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159140 Ave neighs/atom = 789.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.754381958685, Press = -0.159033629497314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -76678.106 -76678.106 -76849.999 -76849.999 332.53928 332.53928 182285.41 182285.41 -2380.583 -2380.583 66000 -76683.188 -76683.188 -76852.19 -76852.19 326.94653 326.94653 182157.94 182157.94 1344.164 1344.164 Loop time of 53.4285 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.841 hours/ns, 18.717 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.627 | 52.627 | 52.627 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29085 | 0.29085 | 0.29085 | 0.0 | 0.54 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.42323 | 0.42323 | 0.42323 | 0.0 | 0.79 Other | | 0.08754 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15879e+06 ave 3.15879e+06 max 3.15879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158792 Ave neighs/atom = 789.698 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.751754455863, Press = 0.115557787587388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -76683.188 -76683.188 -76852.19 -76852.19 326.94653 326.94653 182157.94 182157.94 1344.164 1344.164 67000 -76678.123 -76678.123 -76851.432 -76851.432 335.27822 335.27822 182206.77 182206.77 -64.376788 -64.376788 Loop time of 59.0607 on 1 procs for 1000 steps with 4000 atoms Performance: 1.463 ns/day, 16.406 hours/ns, 16.932 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.32 | 58.32 | 58.32 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27416 | 0.27416 | 0.27416 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4106 | 0.4106 | 0.4106 | 0.0 | 0.70 Other | | 0.05568 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15908e+06 ave 3.15908e+06 max 3.15908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159080 Ave neighs/atom = 789.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.730763026027, Press = 0.0922820670623613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -76678.123 -76678.123 -76851.432 -76851.432 335.27822 335.27822 182206.77 182206.77 -64.376788 -64.376788 68000 -76680.611 -76680.611 -76856.467 -76856.467 340.20542 340.20542 182263.73 182263.73 -2005.792 -2005.792 Loop time of 53.452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.616 ns/day, 14.848 hours/ns, 18.708 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.741 | 52.741 | 52.741 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21226 | 0.21226 | 0.21226 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40901 | 0.40901 | 0.40901 | 0.0 | 0.77 Other | | 0.08986 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15898e+06 ave 3.15898e+06 max 3.15898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158976 Ave neighs/atom = 789.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.724000360931, Press = -0.118244585781354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -76680.611 -76680.611 -76856.467 -76856.467 340.20542 340.20542 182263.73 182263.73 -2005.792 -2005.792 69000 -76676.826 -76676.826 -76851.464 -76851.464 337.84857 337.84857 182130.43 182130.43 2243.0333 2243.0333 Loop time of 54.9288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.258 hours/ns, 18.205 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.26 | 54.26 | 54.26 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2234 | 0.2234 | 0.2234 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40892 | 0.40892 | 0.40892 | 0.0 | 0.74 Other | | 0.03602 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15894e+06 ave 3.15894e+06 max 3.15894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158942 Ave neighs/atom = 789.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.74589656256, Press = -0.128737101988537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -76676.826 -76676.826 -76851.464 -76851.464 337.84857 337.84857 182130.43 182130.43 2243.0333 2243.0333 70000 -76682.002 -76682.002 -76848.836 -76848.836 322.75246 322.75246 182194.09 182194.09 395.72241 395.72241 Loop time of 57.1913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.511 ns/day, 15.886 hours/ns, 17.485 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.419 | 56.419 | 56.419 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28736 | 0.28736 | 0.28736 | 0.0 | 0.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.40926 | 0.40926 | 0.40926 | 0.0 | 0.72 Other | | 0.07549 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15919e+06 ave 3.15919e+06 max 3.15919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159186 Ave neighs/atom = 789.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.77034437725, Press = 0.273823516011965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -76682.002 -76682.002 -76848.836 -76848.836 322.75246 322.75246 182194.09 182194.09 395.72241 395.72241 71000 -76673.229 -76673.229 -76849.971 -76849.971 341.92028 341.92028 182223.73 182223.73 -499.79158 -499.79158 Loop time of 50.067 on 1 procs for 1000 steps with 4000 atoms Performance: 1.726 ns/day, 13.907 hours/ns, 19.973 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.34 | 49.34 | 49.34 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22817 | 0.22817 | 0.22817 | 0.0 | 0.46 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.45067 | 0.45067 | 0.45067 | 0.0 | 0.90 Other | | 0.04795 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15898e+06 ave 3.15898e+06 max 3.15898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158984 Ave neighs/atom = 789.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.807895280927, Press = 0.0463108246185221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -76673.229 -76673.229 -76849.971 -76849.971 341.92028 341.92028 182223.73 182223.73 -499.79158 -499.79158 72000 -76677.779 -76677.779 -76849.035 -76849.035 331.30637 331.30637 182253.01 182253.01 -1368.5029 -1368.5029 Loop time of 44.6724 on 1 procs for 1000 steps with 4000 atoms Performance: 1.934 ns/day, 12.409 hours/ns, 22.385 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.044 | 44.044 | 44.044 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15949 | 0.15949 | 0.15949 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40459 | 0.40459 | 0.40459 | 0.0 | 0.91 Other | | 0.0646 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15894e+06 ave 3.15894e+06 max 3.15894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158936 Ave neighs/atom = 789.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.824552296536, Press = 0.032837906209445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -76677.779 -76677.779 -76849.035 -76849.035 331.30637 331.30637 182253.01 182253.01 -1368.5029 -1368.5029 73000 -76680.33 -76680.33 -76852.766 -76852.766 333.58948 333.58948 182236.45 182236.45 -1041.7235 -1041.7235 Loop time of 53.0252 on 1 procs for 1000 steps with 4000 atoms Performance: 1.629 ns/day, 14.729 hours/ns, 18.859 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.333 | 52.333 | 52.333 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2489 | 0.2489 | 0.2489 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36397 | 0.36397 | 0.36397 | 0.0 | 0.69 Other | | 0.07968 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15882e+06 ave 3.15882e+06 max 3.15882e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158816 Ave neighs/atom = 789.704 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.839287474725, Press = -0.286912643053426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -76680.33 -76680.33 -76852.766 -76852.766 333.58948 333.58948 182236.45 182236.45 -1041.7235 -1041.7235 74000 -76678.802 -76678.802 -76851.018 -76851.018 333.1632 333.1632 182146.24 182146.24 1774.0793 1774.0793 Loop time of 50.5551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.709 ns/day, 14.043 hours/ns, 19.780 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.943 | 49.943 | 49.943 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32726 | 0.32726 | 0.32726 | 0.0 | 0.65 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24079 | 0.24079 | 0.24079 | 0.0 | 0.48 Other | | 0.04362 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1589e+06 ave 3.1589e+06 max 3.1589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158896 Ave neighs/atom = 789.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.835252729324, Press = 0.0558135113263137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -76678.802 -76678.802 -76851.018 -76851.018 333.1632 333.1632 182146.24 182146.24 1774.0793 1774.0793 75000 -76682.975 -76682.975 -76853.037 -76853.037 328.99612 328.99612 182206.08 182206.08 -151.68213 -151.68213 Loop time of 50.8641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.129 hours/ns, 19.660 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.108 | 50.108 | 50.108 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27923 | 0.27923 | 0.27923 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.38818 | 0.38818 | 0.38818 | 0.0 | 0.76 Other | | 0.08834 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15912e+06 ave 3.15912e+06 max 3.15912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159116 Ave neighs/atom = 789.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.829675596678, Press = 0.140260050298904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -76682.975 -76682.975 -76853.037 -76853.037 328.99612 328.99612 182206.08 182206.08 -151.68213 -151.68213 76000 -76681.636 -76681.636 -76852.381 -76852.381 330.31732 330.31732 182184.61 182184.61 535.987 535.987 Loop time of 51.6317 on 1 procs for 1000 steps with 4000 atoms Performance: 1.673 ns/day, 14.342 hours/ns, 19.368 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.078 | 51.078 | 51.078 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18048 | 0.18048 | 0.18048 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27813 | 0.27813 | 0.27813 | 0.0 | 0.54 Other | | 0.09526 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15896e+06 ave 3.15896e+06 max 3.15896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158956 Ave neighs/atom = 789.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.822137449129, Press = -0.0463846448282087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -76681.636 -76681.636 -76852.381 -76852.381 330.31732 330.31732 182184.61 182184.61 535.987 535.987 77000 -76682.535 -76682.535 -76854.167 -76854.167 332.03467 332.03467 182213.02 182213.02 -403.89726 -403.89726 Loop time of 40.2942 on 1 procs for 1000 steps with 4000 atoms Performance: 2.144 ns/day, 11.193 hours/ns, 24.817 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.735 | 39.735 | 39.735 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23799 | 0.23799 | 0.23799 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29555 | 0.29555 | 0.29555 | 0.0 | 0.73 Other | | 0.02592 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15899e+06 ave 3.15899e+06 max 3.15899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158988 Ave neighs/atom = 789.747 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.804306755163, Press = 0.144556213213825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -76682.535 -76682.535 -76854.167 -76854.167 332.03467 332.03467 182213.02 182213.02 -403.89726 -403.89726 78000 -76682.136 -76682.136 -76851.992 -76851.992 328.59732 328.59732 182214.33 182214.33 -345.30535 -345.30535 Loop time of 32.7038 on 1 procs for 1000 steps with 4000 atoms Performance: 2.642 ns/day, 9.084 hours/ns, 30.578 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.241 | 32.241 | 32.241 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16442 | 0.16442 | 0.16442 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25181 | 0.25181 | 0.25181 | 0.0 | 0.77 Other | | 0.04668 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15891e+06 ave 3.15891e+06 max 3.15891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158906 Ave neighs/atom = 789.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.823162916285, Press = -0.117215931247527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -76682.136 -76682.136 -76851.992 -76851.992 328.59732 328.59732 182214.33 182214.33 -345.30535 -345.30535 79000 -76681.626 -76681.626 -76853.024 -76853.024 331.58173 331.58173 182229.21 182229.21 -832.88146 -832.88146 Loop time of 30.3121 on 1 procs for 1000 steps with 4000 atoms Performance: 2.850 ns/day, 8.420 hours/ns, 32.990 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.886 | 29.886 | 29.886 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18551 | 0.18551 | 0.18551 | 0.0 | 0.61 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21401 | 0.21401 | 0.21401 | 0.0 | 0.71 Other | | 0.02683 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15909e+06 ave 3.15909e+06 max 3.15909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159094 Ave neighs/atom = 789.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.866687082396, Press = -0.0109020795079965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -76681.626 -76681.626 -76853.024 -76853.024 331.58173 331.58173 182229.21 182229.21 -832.88146 -832.88146 80000 -76684.464 -76684.464 -76854.459 -76854.459 328.86559 328.86559 182181.85 182181.85 526.27215 526.27215 Loop time of 29.8885 on 1 procs for 1000 steps with 4000 atoms Performance: 2.891 ns/day, 8.302 hours/ns, 33.458 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.512 | 29.512 | 29.512 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12382 | 0.12382 | 0.12382 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18569 | 0.18569 | 0.18569 | 0.0 | 0.62 Other | | 0.06683 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15899e+06 ave 3.15899e+06 max 3.15899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158990 Ave neighs/atom = 789.747 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.868295133671, Press = -0.25821297439479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -76684.464 -76684.464 -76854.459 -76854.459 328.86559 328.86559 182181.85 182181.85 526.27215 526.27215 81000 -76678.83 -76678.83 -76850.613 -76850.613 332.32519 332.32519 182164.5 182164.5 1242.7413 1242.7413 Loop time of 29.1428 on 1 procs for 1000 steps with 4000 atoms Performance: 2.965 ns/day, 8.095 hours/ns, 34.314 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.767 | 28.767 | 28.767 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12417 | 0.12417 | 0.12417 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22514 | 0.22514 | 0.22514 | 0.0 | 0.77 Other | | 0.02679 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15914e+06 ave 3.15914e+06 max 3.15914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159140 Ave neighs/atom = 789.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.83979621486, Press = 0.203598606362057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -76678.83 -76678.83 -76850.613 -76850.613 332.32519 332.32519 182164.5 182164.5 1242.7413 1242.7413 82000 -76684.436 -76684.436 -76852.574 -76852.574 325.27365 325.27365 182236.07 182236.07 -1034.736 -1034.736 Loop time of 28.6757 on 1 procs for 1000 steps with 4000 atoms Performance: 3.013 ns/day, 7.965 hours/ns, 34.873 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.258 | 28.258 | 28.258 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1636 | 0.1636 | 0.1636 | 0.0 | 0.57 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22729 | 0.22729 | 0.22729 | 0.0 | 0.79 Other | | 0.02707 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15916e+06 ave 3.15916e+06 max 3.15916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159160 Ave neighs/atom = 789.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.837166865907, Press = -0.0777925126052189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -76684.436 -76684.436 -76852.574 -76852.574 325.27365 325.27365 182236.07 182236.07 -1034.736 -1034.736 83000 -76678.497 -76678.497 -76851.501 -76851.501 334.68846 334.68846 182156.68 182156.68 1446.3842 1446.3842 Loop time of 31.1457 on 1 procs for 1000 steps with 4000 atoms Performance: 2.774 ns/day, 8.652 hours/ns, 32.107 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.737 | 30.737 | 30.737 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14367 | 0.14367 | 0.14367 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19251 | 0.19251 | 0.19251 | 0.0 | 0.62 Other | | 0.07198 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15894e+06 ave 3.15894e+06 max 3.15894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158936 Ave neighs/atom = 789.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.817638959206, Press = 0.025155450064767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -76678.497 -76678.497 -76851.501 -76851.501 334.68846 334.68846 182156.68 182156.68 1446.3842 1446.3842 84000 -76682.88 -76682.88 -76853.366 -76853.366 329.81613 329.81613 182201.68 182201.68 -22.431473 -22.431473 Loop time of 29.1483 on 1 procs for 1000 steps with 4000 atoms Performance: 2.964 ns/day, 8.097 hours/ns, 34.307 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.803 | 28.803 | 28.803 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10458 | 0.10458 | 0.10458 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19389 | 0.19389 | 0.19389 | 0.0 | 0.67 Other | | 0.04713 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15924e+06 ave 3.15924e+06 max 3.15924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159236 Ave neighs/atom = 789.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.807859925514, Press = 0.24433327347465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -76682.88 -76682.88 -76853.366 -76853.366 329.81613 329.81613 182201.68 182201.68 -22.431473 -22.431473 85000 -76681.098 -76681.098 -76853.117 -76853.117 332.78344 332.78344 182251.77 182251.77 -1507.4953 -1507.4953 Loop time of 29.5078 on 1 procs for 1000 steps with 4000 atoms Performance: 2.928 ns/day, 8.197 hours/ns, 33.889 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.091 | 29.091 | 29.091 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15508 | 0.15508 | 0.15508 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21496 | 0.21496 | 0.21496 | 0.0 | 0.73 Other | | 0.04646 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15905e+06 ave 3.15905e+06 max 3.15905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159054 Ave neighs/atom = 789.764 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.804575972419, Press = -0.0637199391239296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -76681.098 -76681.098 -76853.117 -76853.117 332.78344 332.78344 182251.77 182251.77 -1507.4953 -1507.4953 86000 -76683.278 -76683.278 -76852.283 -76852.283 326.95127 326.95127 182169.33 182169.33 1003.6779 1003.6779 Loop time of 29.3783 on 1 procs for 1000 steps with 4000 atoms Performance: 2.941 ns/day, 8.161 hours/ns, 34.039 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.064 | 29.064 | 29.064 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1247 | 0.1247 | 0.1247 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16293 | 0.16293 | 0.16293 | 0.0 | 0.55 Other | | 0.02659 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15899e+06 ave 3.15899e+06 max 3.15899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158990 Ave neighs/atom = 789.747 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.792859721809, Press = -0.0206805677948101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -76683.278 -76683.278 -76852.283 -76852.283 326.95127 326.95127 182169.33 182169.33 1003.6779 1003.6779 87000 -76680.649 -76680.649 -76852.447 -76852.447 332.35441 332.35441 182190.04 182190.04 382.23548 382.23548 Loop time of 31.8871 on 1 procs for 1000 steps with 4000 atoms Performance: 2.710 ns/day, 8.858 hours/ns, 31.361 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.493 | 31.493 | 31.493 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12467 | 0.12467 | 0.12467 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2233 | 0.2233 | 0.2233 | 0.0 | 0.70 Other | | 0.0466 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15905e+06 ave 3.15905e+06 max 3.15905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159054 Ave neighs/atom = 789.764 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.811586361006, Press = 0.16359519044567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -76680.649 -76680.649 -76852.447 -76852.447 332.35441 332.35441 182190.04 182190.04 382.23548 382.23548 88000 -76677.767 -76677.767 -76852.508 -76852.508 338.04805 338.04805 182233.16 182233.16 -910.71703 -910.71703 Loop time of 29.607 on 1 procs for 1000 steps with 4000 atoms Performance: 2.918 ns/day, 8.224 hours/ns, 33.776 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.301 | 29.301 | 29.301 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10457 | 0.10457 | 0.10457 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1644 | 0.1644 | 0.1644 | 0.0 | 0.56 Other | | 0.03689 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15898e+06 ave 3.15898e+06 max 3.15898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158980 Ave neighs/atom = 789.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.826892549443, Press = -0.0717849310326068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -76677.767 -76677.767 -76852.508 -76852.508 338.04805 338.04805 182233.16 182233.16 -910.71703 -910.71703 89000 -76686.291 -76686.291 -76853.832 -76853.832 324.11933 324.11933 182159.84 182159.84 1203.1734 1203.1734 Loop time of 30.1952 on 1 procs for 1000 steps with 4000 atoms Performance: 2.861 ns/day, 8.388 hours/ns, 33.118 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.841 | 29.841 | 29.841 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10508 | 0.10508 | 0.10508 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22221 | 0.22221 | 0.22221 | 0.0 | 0.74 Other | | 0.02679 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15909e+06 ave 3.15909e+06 max 3.15909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159094 Ave neighs/atom = 789.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.825858921753, Press = 0.00500495631173201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -76686.291 -76686.291 -76853.832 -76853.832 324.11933 324.11933 182159.84 182159.84 1203.1734 1203.1734 90000 -76679.446 -76679.446 -76849.443 -76849.443 328.87001 328.87001 182191.94 182191.94 454.06974 454.06974 Loop time of 27.0517 on 1 procs for 1000 steps with 4000 atoms Performance: 3.194 ns/day, 7.514 hours/ns, 36.966 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.676 | 26.676 | 26.676 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15406 | 0.15406 | 0.15406 | 0.0 | 0.57 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18443 | 0.18443 | 0.18443 | 0.0 | 0.68 Other | | 0.03708 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15914e+06 ave 3.15914e+06 max 3.15914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159140 Ave neighs/atom = 789.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.814460664809, Press = 0.0767272894789141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -76679.446 -76679.446 -76849.443 -76849.443 328.87001 328.87001 182191.94 182191.94 454.06974 454.06974 91000 -76677.696 -76677.696 -76851.304 -76851.304 335.85587 335.85587 182224.89 182224.89 -604.243 -604.243 Loop time of 45.5521 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.653 hours/ns, 21.953 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.943 | 44.943 | 44.943 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23625 | 0.23625 | 0.23625 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31035 | 0.31035 | 0.31035 | 0.0 | 0.68 Other | | 0.06247 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15903e+06 ave 3.15903e+06 max 3.15903e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159032 Ave neighs/atom = 789.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.813637333462, Press = 0.00198917832181822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -76677.696 -76677.696 -76851.304 -76851.304 335.85587 335.85587 182224.89 182224.89 -604.243 -604.243 92000 -76682.125 -76682.125 -76851.306 -76851.306 327.29132 327.29132 182189.19 182189.19 444.27338 444.27338 Loop time of 51.5367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.316 hours/ns, 19.404 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.886 | 50.886 | 50.886 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32833 | 0.32833 | 0.32833 | 0.0 | 0.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29674 | 0.29674 | 0.29674 | 0.0 | 0.58 Other | | 0.02515 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15894e+06 ave 3.15894e+06 max 3.15894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158942 Ave neighs/atom = 789.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.833973426069, Press = 0.0272830494608076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -76682.125 -76682.125 -76851.306 -76851.306 327.29132 327.29132 182189.19 182189.19 444.27338 444.27338 93000 -76679.964 -76679.964 -76851.663 -76851.663 332.16252 332.16252 182206.22 182206.22 -67.735938 -67.735938 Loop time of 49.9373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.730 ns/day, 13.871 hours/ns, 20.025 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.285 | 49.285 | 49.285 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22705 | 0.22705 | 0.22705 | 0.0 | 0.45 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3487 | 0.3487 | 0.3487 | 0.0 | 0.70 Other | | 0.07673 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15898e+06 ave 3.15898e+06 max 3.15898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158976 Ave neighs/atom = 789.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.851856130047, Press = 0.0398316877560363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -76679.964 -76679.964 -76851.663 -76851.663 332.16252 332.16252 182206.22 182206.22 -67.735938 -67.735938 94000 -76680.51 -76680.51 -76853.409 -76853.409 334.48569 334.48569 182195.42 182195.42 178.32219 178.32219 Loop time of 42.0138 on 1 procs for 1000 steps with 4000 atoms Performance: 2.056 ns/day, 11.671 hours/ns, 23.802 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.436 | 41.436 | 41.436 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20169 | 0.20169 | 0.20169 | 0.0 | 0.48 Output | 0.020065 | 0.020065 | 0.020065 | 0.0 | 0.05 Modify | 0.30048 | 0.30048 | 0.30048 | 0.0 | 0.72 Other | | 0.05547 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15912e+06 ave 3.15912e+06 max 3.15912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159116 Ave neighs/atom = 789.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.874477379602, Press = 0.0374483065333182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -76680.51 -76680.51 -76853.409 -76853.409 334.48569 334.48569 182195.42 182195.42 178.32219 178.32219 95000 -76679.986 -76679.986 -76853.153 -76853.153 335.00386 335.00386 182250.62 182250.62 -1481.3293 -1481.3293 Loop time of 48.7674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.772 ns/day, 13.546 hours/ns, 20.506 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.169 | 48.169 | 48.169 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22318 | 0.22318 | 0.22318 | 0.0 | 0.46 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.29549 | 0.29549 | 0.29549 | 0.0 | 0.61 Other | | 0.07977 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15911e+06 ave 3.15911e+06 max 3.15911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159110 Ave neighs/atom = 789.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.87671270464, Press = 0.0888302090035218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -76679.986 -76679.986 -76853.153 -76853.153 335.00386 335.00386 182250.62 182250.62 -1481.3293 -1481.3293 96000 -76679.214 -76679.214 -76851.493 -76851.493 333.28606 333.28606 182269.83 182269.83 -1985.4854 -1985.4854 Loop time of 44.3889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.946 ns/day, 12.330 hours/ns, 22.528 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.899 | 43.899 | 43.899 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19556 | 0.19556 | 0.19556 | 0.0 | 0.44 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.25242 | 0.25242 | 0.25242 | 0.0 | 0.57 Other | | 0.04157 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15896e+06 ave 3.15896e+06 max 3.15896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158960 Ave neighs/atom = 789.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.884992384561, Press = -0.0319971645568152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -76679.214 -76679.214 -76851.493 -76851.493 333.28606 333.28606 182269.83 182269.83 -1985.4854 -1985.4854 97000 -76681.084 -76681.084 -76852.359 -76852.359 331.34321 331.34321 182194.05 182194.05 265.68516 265.68516 Loop time of 43.2107 on 1 procs for 1000 steps with 4000 atoms Performance: 2.000 ns/day, 12.003 hours/ns, 23.142 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.622 | 42.622 | 42.622 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22657 | 0.22657 | 0.22657 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33615 | 0.33615 | 0.33615 | 0.0 | 0.78 Other | | 0.02581 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15877e+06 ave 3.15877e+06 max 3.15877e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158766 Ave neighs/atom = 789.692 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.880054370919, Press = -0.232702152552254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -76681.084 -76681.084 -76852.359 -76852.359 331.34321 331.34321 182194.05 182194.05 265.68516 265.68516 98000 -76678.847 -76678.847 -76848.647 -76848.647 328.49003 328.49003 182141.73 182141.73 2010.4178 2010.4178 Loop time of 49.3645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.750 ns/day, 13.712 hours/ns, 20.257 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.735 | 48.735 | 48.735 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24979 | 0.24979 | 0.24979 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30616 | 0.30616 | 0.30616 | 0.0 | 0.62 Other | | 0.07321 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15909e+06 ave 3.15909e+06 max 3.15909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159092 Ave neighs/atom = 789.773 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.885645750332, Press = 0.16450565111403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -76678.847 -76678.847 -76848.647 -76848.647 328.49003 328.49003 182141.73 182141.73 2010.4178 2010.4178 99000 -76678.959 -76678.959 -76850.617 -76850.617 332.08506 332.08506 182224.72 182224.72 -577.27767 -577.27767 Loop time of 50.0889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.725 ns/day, 13.914 hours/ns, 19.964 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.481 | 49.481 | 49.481 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15194 | 0.15194 | 0.15194 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4115 | 0.4115 | 0.4115 | 0.0 | 0.82 Other | | 0.04436 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15906e+06 ave 3.15906e+06 max 3.15906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159058 Ave neighs/atom = 789.764 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.881292850484, Press = 0.0664757769526399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -76678.959 -76678.959 -76850.617 -76850.617 332.08506 332.08506 182224.72 182224.72 -577.27767 -577.27767 100000 -76680.603 -76680.603 -76854.635 -76854.635 336.67685 336.67685 182209 182209 -273.49833 -273.49833 Loop time of 40.0242 on 1 procs for 1000 steps with 4000 atoms Performance: 2.159 ns/day, 11.118 hours/ns, 24.985 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.457 | 39.457 | 39.457 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15649 | 0.15649 | 0.15649 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34431 | 0.34431 | 0.34431 | 0.0 | 0.86 Other | | 0.06599 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1591e+06 ave 3.1591e+06 max 3.1591e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159104 Ave neighs/atom = 789.776 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.884595926989, Press = 0.0178980535318487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -76680.603 -76680.603 -76854.635 -76854.635 336.67685 336.67685 182209 182209 -273.49833 -273.49833 101000 -76673.978 -76673.978 -76848.102 -76848.102 336.85401 336.85401 182176.69 182176.69 1013.2623 1013.2623 Loop time of 44.3339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.949 ns/day, 12.315 hours/ns, 22.556 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.675 | 43.675 | 43.675 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26306 | 0.26306 | 0.26306 | 0.0 | 0.59 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33011 | 0.33011 | 0.33011 | 0.0 | 0.74 Other | | 0.06561 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15906e+06 ave 3.15906e+06 max 3.15906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159062 Ave neighs/atom = 789.765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.892807809948, Press = 0.0886433236482937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -76673.978 -76673.978 -76848.102 -76848.102 336.85401 336.85401 182176.69 182176.69 1013.2623 1013.2623 102000 -76680.431 -76680.431 -76856.194 -76856.194 340.02402 340.02402 182241.3 182241.3 -1314.9712 -1314.9712 Loop time of 49.4295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.730 hours/ns, 20.231 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.79 | 48.79 | 48.79 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32192 | 0.32192 | 0.32192 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26776 | 0.26776 | 0.26776 | 0.0 | 0.54 Other | | 0.04931 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15897e+06 ave 3.15897e+06 max 3.15897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158974 Ave neighs/atom = 789.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.911614574864, Press = -0.0364504200249998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -76680.431 -76680.431 -76856.194 -76856.194 340.02402 340.02402 182241.3 182241.3 -1314.9712 -1314.9712 103000 -76674.112 -76674.112 -76844.834 -76844.834 330.2744 330.2744 182240.5 182240.5 -789.90825 -789.90825 Loop time of 44.2791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.300 hours/ns, 22.584 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.633 | 43.633 | 43.633 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23283 | 0.23283 | 0.23283 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34081 | 0.34081 | 0.34081 | 0.0 | 0.77 Other | | 0.07253 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15911e+06 ave 3.15911e+06 max 3.15911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159114 Ave neighs/atom = 789.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.930681268162, Press = -0.112336152922468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -76674.112 -76674.112 -76844.834 -76844.834 330.2744 330.2744 182240.5 182240.5 -789.90825 -789.90825 104000 -76679.729 -76679.729 -76853.111 -76853.111 335.41946 335.41946 182140.22 182140.22 1869.3151 1869.3151 Loop time of 44.061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.239 hours/ns, 22.696 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.405 | 43.405 | 43.405 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20295 | 0.20295 | 0.20295 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.40734 | 0.40734 | 0.40734 | 0.0 | 0.92 Other | | 0.0459 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15886e+06 ave 3.15886e+06 max 3.15886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158858 Ave neighs/atom = 789.715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.933407667593, Press = 0.0267677769690014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -76679.729 -76679.729 -76853.111 -76853.111 335.41946 335.41946 182140.22 182140.22 1869.3151 1869.3151 105000 -76680.344 -76680.344 -76854.199 -76854.199 336.3348 336.3348 182210.55 182210.55 -304.73731 -304.73731 Loop time of 48.6738 on 1 procs for 1000 steps with 4000 atoms Performance: 1.775 ns/day, 13.520 hours/ns, 20.545 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.045 | 48.045 | 48.045 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17654 | 0.17654 | 0.17654 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40275 | 0.40275 | 0.40275 | 0.0 | 0.83 Other | | 0.04927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15921e+06 ave 3.15921e+06 max 3.15921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159214 Ave neighs/atom = 789.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 182203.939982987 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0