# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855279721319676*${_u_distance} variable latticeconst_converted equal 2.855279721319676*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85527972131968 Lattice spacing in x,y,z = 2.85528 2.85528 2.85528 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5528 28.5528 28.5528) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00032115 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23278.0170915911 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.0170915911/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.0170915911/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.0170915911/(1*1*${_u_distance}) variable V0_metal equal 23278.0170915911/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23278.0170915911*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23278.0170915911 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8169.0484 -8169.0484 -8244.7958 -8244.7958 293.15 293.15 23278.017 23278.017 3475.703 3475.703 1000 -8092.1016 -8092.1016 -8168.4242 -8168.4242 295.37646 295.37646 23402.515 23402.515 1012.8972 1012.8972 Loop time of 28.6008 on 1 procs for 1000 steps with 2000 atoms Performance: 3.021 ns/day, 7.945 hours/ns, 34.964 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 | 28.191 | 28.191 | 28.191 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078793 | 0.078793 | 0.078793 | 0.0 | 0.28 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.29503 | 0.29503 | 0.29503 | 0.0 | 1.03 Other | | 0.03559 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8092.1016 -8092.1016 -8168.4242 -8168.4242 295.37646 295.37646 23402.515 23402.515 1012.8972 1012.8972 2000 -8089.6937 -8089.6937 -8165.3807 -8165.3807 292.91645 292.91645 23410.666 23410.666 1566.9601 1566.9601 Loop time of 29.3633 on 1 procs for 1000 steps with 2000 atoms Performance: 2.942 ns/day, 8.156 hours/ns, 34.056 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.91 | 28.91 | 28.91 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15912 | 0.15912 | 0.15912 | 0.0 | 0.54 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.25968 | 0.25968 | 0.25968 | 0.0 | 0.88 Other | | 0.03427 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336026 ave 336026 max 336026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336026 Ave neighs/atom = 168.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8089.6937 -8089.6937 -8165.3807 -8165.3807 292.91645 292.91645 23410.666 23410.666 1566.9601 1566.9601 3000 -8093.9032 -8093.9032 -8165.4681 -8165.4681 276.96351 276.96351 23433.486 23433.486 -1034.7977 -1034.7977 Loop time of 27.5922 on 1 procs for 1000 steps with 2000 atoms Performance: 3.131 ns/day, 7.665 hours/ns, 36.242 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.251 | 27.251 | 27.251 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037934 | 0.037934 | 0.037934 | 0.0 | 0.14 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.28847 | 0.28847 | 0.28847 | 0.0 | 1.05 Other | | 0.01462 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8093.9032 -8093.9032 -8165.4681 -8165.4681 276.96351 276.96351 23433.486 23433.486 -1034.7977 -1034.7977 4000 -8088.6882 -8088.6882 -8166.552 -8166.552 301.34066 301.34066 23445.719 23445.719 -1745.5909 -1745.5909 Loop time of 27.8301 on 1 procs for 1000 steps with 2000 atoms Performance: 3.105 ns/day, 7.731 hours/ns, 35.932 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.592 | 27.592 | 27.592 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05805 | 0.05805 | 0.05805 | 0.0 | 0.21 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.1261 | 0.1261 | 0.1261 | 0.0 | 0.45 Other | | 0.05402 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8088.6882 -8088.6882 -8166.552 -8166.552 301.34066 301.34066 23445.719 23445.719 -1745.5909 -1745.5909 5000 -8093.2723 -8093.2723 -8168.7395 -8168.7395 292.06573 292.06573 23438.738 23438.738 -1599.8227 -1599.8227 Loop time of 27.9244 on 1 procs for 1000 steps with 2000 atoms Performance: 3.094 ns/day, 7.757 hours/ns, 35.811 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.491 | 27.491 | 27.491 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16838 | 0.16838 | 0.16838 | 0.0 | 0.60 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21061 | 0.21061 | 0.21061 | 0.0 | 0.75 Other | | 0.05481 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 290.974881194211, Press = 242.909183624523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8093.2723 -8093.2723 -8168.7395 -8168.7395 292.06573 292.06573 23438.738 23438.738 -1599.8227 -1599.8227 6000 -8090.969 -8090.969 -8165.2493 -8165.2493 287.47252 287.47252 23427.038 23427.038 179.52236 179.52236 Loop time of 27.2376 on 1 procs for 1000 steps with 2000 atoms Performance: 3.172 ns/day, 7.566 hours/ns, 36.714 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.804 | 26.804 | 26.804 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077614 | 0.077614 | 0.077614 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30174 | 0.30174 | 0.30174 | 0.0 | 1.11 Other | | 0.05413 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.016309952468, Press = 19.8946424662538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8090.969 -8090.969 -8165.2493 -8165.2493 287.47252 287.47252 23427.038 23427.038 179.52236 179.52236 7000 -8090.9998 -8090.9998 -8167.0181 -8167.0181 294.1987 294.1987 23429.393 23429.393 -553.80001 -553.80001 Loop time of 25.8014 on 1 procs for 1000 steps with 2000 atoms Performance: 3.349 ns/day, 7.167 hours/ns, 38.758 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.444 | 25.444 | 25.444 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11776 | 0.11776 | 0.11776 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22603 | 0.22603 | 0.22603 | 0.0 | 0.88 Other | | 0.01399 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.320182976097, Press = -14.0700469747084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8090.9998 -8090.9998 -8167.0181 -8167.0181 294.1987 294.1987 23429.393 23429.393 -553.80001 -553.80001 8000 -8090.3853 -8090.3853 -8166.8883 -8166.8883 296.07458 296.07458 23420.821 23420.821 49.495725 49.495725 Loop time of 24.4681 on 1 procs for 1000 steps with 2000 atoms Performance: 3.531 ns/day, 6.797 hours/ns, 40.870 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.104 | 24.104 | 24.104 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077246 | 0.077246 | 0.077246 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25302 | 0.25302 | 0.25302 | 0.0 | 1.03 Other | | 0.03412 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.053287655749, Press = -19.0665676071739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8090.3853 -8090.3853 -8166.8883 -8166.8883 296.07458 296.07458 23420.821 23420.821 49.495725 49.495725 9000 -8090.2932 -8090.2932 -8167.5083 -8167.5083 298.83055 298.83055 23418.297 23418.297 469.62381 469.62381 Loop time of 23.2591 on 1 procs for 1000 steps with 2000 atoms Performance: 3.715 ns/day, 6.461 hours/ns, 42.994 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.047 | 23.047 | 23.047 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076187 | 0.076187 | 0.076187 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.091601 | 0.091601 | 0.091601 | 0.0 | 0.39 Other | | 0.04417 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.792296283071, Press = -13.6760032644353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8090.2932 -8090.2932 -8167.5083 -8167.5083 298.83055 298.83055 23418.297 23418.297 469.62381 469.62381 10000 -8095.957 -8095.957 -8170.3723 -8170.3723 287.99468 287.99468 23407.349 23407.349 571.64571 571.64571 Loop time of 24.5526 on 1 procs for 1000 steps with 2000 atoms Performance: 3.519 ns/day, 6.820 hours/ns, 40.729 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.247 | 24.247 | 24.247 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058049 | 0.058049 | 0.058049 | 0.0 | 0.24 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.23349 | 0.23349 | 0.23349 | 0.0 | 0.95 Other | | 0.01383 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.394314140771, Press = -1.84741790821509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8095.957 -8095.957 -8170.3723 -8170.3723 287.99468 287.99468 23407.349 23407.349 571.64571 571.64571 11000 -8090.3093 -8090.3093 -8165.9232 -8165.9232 292.63374 292.63374 23413.986 23413.986 325.81906 325.81906 Loop time of 24.9394 on 1 procs for 1000 steps with 2000 atoms Performance: 3.464 ns/day, 6.928 hours/ns, 40.097 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.554 | 24.554 | 24.554 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088317 | 0.088317 | 0.088317 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.28305 | 0.28305 | 0.28305 | 0.0 | 1.13 Other | | 0.01403 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130332100325, Press = 0.249692781841792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8090.3093 -8090.3093 -8165.9232 -8165.9232 292.63374 292.63374 23413.986 23413.986 325.81906 325.81906 12000 -8090.3758 -8090.3758 -8166.984 -8166.984 296.48176 296.48176 23417.878 23417.878 535.22274 535.22274 Loop time of 24.1939 on 1 procs for 1000 steps with 2000 atoms Performance: 3.571 ns/day, 6.721 hours/ns, 41.333 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.894 | 23.894 | 23.894 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067966 | 0.067966 | 0.067966 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1772 | 0.1772 | 0.1772 | 0.0 | 0.73 Other | | 0.05434 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336034 ave 336034 max 336034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336034 Ave neighs/atom = 168.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.259275514124, Press = 0.267347501488399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8090.3758 -8090.3758 -8166.984 -8166.984 296.48176 296.48176 23417.878 23417.878 535.22274 535.22274 13000 -8090.772 -8090.772 -8165.4583 -8165.4583 289.04347 289.04347 23425.651 23425.651 28.028139 28.028139 Loop time of 23.5766 on 1 procs for 1000 steps with 2000 atoms Performance: 3.665 ns/day, 6.549 hours/ns, 42.415 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.304 | 23.304 | 23.304 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082311 | 0.082311 | 0.082311 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13589 | 0.13589 | 0.13589 | 0.0 | 0.58 Other | | 0.05465 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.690735448404, Press = -0.309866470541746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8090.772 -8090.772 -8165.4583 -8165.4583 289.04347 289.04347 23425.651 23425.651 28.028139 28.028139 14000 -8091.6669 -8091.6669 -8166.87 -8166.87 291.04396 291.04396 23403.495 23403.495 1075.4092 1075.4092 Loop time of 22.4686 on 1 procs for 1000 steps with 2000 atoms Performance: 3.845 ns/day, 6.241 hours/ns, 44.507 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.245 | 22.245 | 22.245 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057726 | 0.057726 | 0.057726 | 0.0 | 0.26 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15185 | 0.15185 | 0.15185 | 0.0 | 0.68 Other | | 0.01387 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.780227131624, Press = -5.03427667500103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8091.6669 -8091.6669 -8166.87 -8166.87 291.04396 291.04396 23403.495 23403.495 1075.4092 1075.4092 15000 -8094.2072 -8094.2072 -8170.1957 -8170.1957 294.08326 294.08326 23397.994 23397.994 897.10262 897.10262 Loop time of 22.41 on 1 procs for 1000 steps with 2000 atoms Performance: 3.855 ns/day, 6.225 hours/ns, 44.623 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.067 | 22.067 | 22.067 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056853 | 0.056853 | 0.056853 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.252 | 0.252 | 0.252 | 0.0 | 1.12 Other | | 0.03397 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.775218788375, Press = -1.86003972256045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8094.2072 -8094.2072 -8170.1957 -8170.1957 294.08326 294.08326 23397.994 23397.994 897.10262 897.10262 16000 -8089.4865 -8089.4865 -8165.2786 -8165.2786 293.32345 293.32345 23411.791 23411.791 1004.608 1004.608 Loop time of 22.5018 on 1 procs for 1000 steps with 2000 atoms Performance: 3.840 ns/day, 6.251 hours/ns, 44.441 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.197 | 22.197 | 22.197 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11757 | 0.11757 | 0.11757 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15316 | 0.15316 | 0.15316 | 0.0 | 0.68 Other | | 0.03435 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.756614356662, Press = 1.66650811825128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8089.4865 -8089.4865 -8165.2786 -8165.2786 293.32345 293.32345 23411.791 23411.791 1004.608 1004.608 17000 -8089.86 -8089.86 -8164.6398 -8164.6398 289.40536 289.40536 23410.007 23410.007 1687.0533 1687.0533 Loop time of 22.4964 on 1 procs for 1000 steps with 2000 atoms Performance: 3.841 ns/day, 6.249 hours/ns, 44.452 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.095 | 22.095 | 22.095 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056211 | 0.056211 | 0.056211 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31152 | 0.31152 | 0.31152 | 0.0 | 1.38 Other | | 0.0339 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.694273689444, Press = 0.936884876692916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8089.86 -8089.86 -8164.6398 -8164.6398 289.40536 289.40536 23410.007 23410.007 1687.0533 1687.0533 18000 -8092.3063 -8092.3063 -8167.6592 -8167.6592 291.62379 291.62379 23407.403 23407.403 1069.3228 1069.3228 Loop time of 22.2402 on 1 procs for 1000 steps with 2000 atoms Performance: 3.885 ns/day, 6.178 hours/ns, 44.964 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.976 | 21.976 | 21.976 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037458 | 0.037458 | 0.037458 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21225 | 0.21225 | 0.21225 | 0.0 | 0.95 Other | | 0.014 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.792196112222, Press = 3.5518683013218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8092.3063 -8092.3063 -8167.6592 -8167.6592 291.62379 291.62379 23407.403 23407.403 1069.3228 1069.3228 19000 -8089.9012 -8089.9012 -8166.2644 -8166.2644 295.53365 295.53365 23390.558 23390.558 2471.998 2471.998 Loop time of 20.8307 on 1 procs for 1000 steps with 2000 atoms Performance: 4.148 ns/day, 5.786 hours/ns, 48.006 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.548 | 20.548 | 20.548 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076774 | 0.076774 | 0.076774 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19235 | 0.19235 | 0.19235 | 0.0 | 0.92 Other | | 0.01376 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.725970908558, Press = 3.76470063309502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8089.9012 -8089.9012 -8166.2644 -8166.2644 295.53365 295.53365 23390.558 23390.558 2471.998 2471.998 20000 -8092.6684 -8092.6684 -8167.6997 -8167.6997 290.37897 290.37897 23349.768 23349.768 4944.2315 4944.2315 Loop time of 19.1867 on 1 procs for 1000 steps with 2000 atoms Performance: 4.503 ns/day, 5.330 hours/ns, 52.119 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.941 | 18.941 | 18.941 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11775 | 0.11775 | 0.11775 | 0.0 | 0.61 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11337 | 0.11337 | 0.11337 | 0.0 | 0.59 Other | | 0.01431 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336026 ave 336026 max 336026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336026 Ave neighs/atom = 168.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.679472389757, Press = 5.02372619730435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8092.6684 -8092.6684 -8167.6997 -8167.6997 290.37897 290.37897 23349.768 23349.768 4944.2315 4944.2315 21000 -8091.5353 -8091.5353 -8167.0363 -8167.0363 292.19668 292.19668 23380.171 23380.171 3125.6324 3125.6324 Loop time of 19.47 on 1 procs for 1000 steps with 2000 atoms Performance: 4.438 ns/day, 5.408 hours/ns, 51.361 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.205 | 19.205 | 19.205 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079241 | 0.079241 | 0.079241 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17242 | 0.17242 | 0.17242 | 0.0 | 0.89 Other | | 0.01371 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.795381962583, Press = 4.08027596399178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8091.5353 -8091.5353 -8167.0363 -8167.0363 292.19668 292.19668 23380.171 23380.171 3125.6324 3125.6324 22000 -8089.4651 -8089.4651 -8166.3064 -8166.3064 297.38367 297.38367 23389.687 23389.687 2437.0703 2437.0703 Loop time of 19.5144 on 1 procs for 1000 steps with 2000 atoms Performance: 4.428 ns/day, 5.421 hours/ns, 51.244 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.291 | 19.291 | 19.291 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077179 | 0.077179 | 0.077179 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11266 | 0.11266 | 0.11266 | 0.0 | 0.58 Other | | 0.03383 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.832251128658, Press = 5.09482919360915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8089.4651 -8089.4651 -8166.3064 -8166.3064 297.38367 297.38367 23389.687 23389.687 2437.0703 2437.0703 23000 -8091.1014 -8091.1014 -8166.8763 -8166.8763 293.25693 293.25693 23401.216 23401.216 1449.4897 1449.4897 Loop time of 17.6066 on 1 procs for 1000 steps with 2000 atoms Performance: 4.907 ns/day, 4.891 hours/ns, 56.797 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.403 | 17.403 | 17.403 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036197 | 0.036197 | 0.036197 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15298 | 0.15298 | 0.15298 | 0.0 | 0.87 Other | | 0.01408 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.96545013817, Press = 4.1295212805708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8091.1014 -8091.1014 -8166.8763 -8166.8763 293.25693 293.25693 23401.216 23401.216 1449.4897 1449.4897 24000 -8091.5335 -8091.5335 -8167.8544 -8167.8544 295.36949 295.36949 23415.483 23415.483 404.72671 404.72671 Loop time of 16.43 on 1 procs for 1000 steps with 2000 atoms Performance: 5.259 ns/day, 4.564 hours/ns, 60.864 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.227 | 16.227 | 16.227 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036474 | 0.036474 | 0.036474 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15249 | 0.15249 | 0.15249 | 0.0 | 0.93 Other | | 0.01383 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.964604643563, Press = 2.86273081188893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8091.5335 -8091.5335 -8167.8544 -8167.8544 295.36949 295.36949 23415.483 23415.483 404.72671 404.72671 25000 -8090.7674 -8090.7674 -8165.6173 -8165.6173 289.67676 289.67676 23409.812 23409.812 617.2686 617.2686 Loop time of 18.0811 on 1 procs for 1000 steps with 2000 atoms Performance: 4.778 ns/day, 5.023 hours/ns, 55.306 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.874 | 17.874 | 17.874 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058804 | 0.058804 | 0.058804 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13392 | 0.13392 | 0.13392 | 0.0 | 0.74 Other | | 0.01445 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.934710492306, Press = 2.13415784050966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8090.7674 -8090.7674 -8165.6173 -8165.6173 289.67676 289.67676 23409.812 23409.812 617.2686 617.2686 26000 -8086.4983 -8086.4983 -8166.5147 -8166.5147 309.6715 309.6715 23437.825 23437.825 -1253.686 -1253.686 Loop time of 24.11 on 1 procs for 1000 steps with 2000 atoms Performance: 3.584 ns/day, 6.697 hours/ns, 41.477 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.857 | 23.857 | 23.857 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041476 | 0.041476 | 0.041476 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15611 | 0.15611 | 0.15611 | 0.0 | 0.65 Other | | 0.05525 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.941104025483, Press = 1.7453405760765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8086.4983 -8086.4983 -8166.5147 -8166.5147 309.6715 309.6715 23437.825 23437.825 -1253.686 -1253.686 27000 -8091.8757 -8091.8757 -8168.3293 -8168.3293 295.88347 295.88347 23426.337 23426.337 -345.84459 -345.84459 Loop time of 24.6922 on 1 procs for 1000 steps with 2000 atoms Performance: 3.499 ns/day, 6.859 hours/ns, 40.499 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.279 | 24.279 | 24.279 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079979 | 0.079979 | 0.079979 | 0.0 | 0.32 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.29607 | 0.29607 | 0.29607 | 0.0 | 1.20 Other | | 0.03677 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.012002229369, Press = 0.787715486080928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8091.8757 -8091.8757 -8168.3293 -8168.3293 295.88347 295.88347 23426.337 23426.337 -345.84459 -345.84459 28000 -8087.402 -8087.402 -8164.5571 -8164.5571 298.59852 298.59852 23439.339 23439.339 -938.61766 -938.61766 Loop time of 24.254 on 1 procs for 1000 steps with 2000 atoms Performance: 3.562 ns/day, 6.737 hours/ns, 41.230 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.926 | 23.926 | 23.926 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038874 | 0.038874 | 0.038874 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23414 | 0.23414 | 0.23414 | 0.0 | 0.97 Other | | 0.05476 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.048130999493, Press = 0.281217140642819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8087.402 -8087.402 -8164.5571 -8164.5571 298.59852 298.59852 23439.339 23439.339 -938.61766 -938.61766 29000 -8092.3063 -8092.3063 -8166.9274 -8166.9274 288.79148 288.79148 23456.341 23456.341 -2766.3706 -2766.3706 Loop time of 24.6923 on 1 procs for 1000 steps with 2000 atoms Performance: 3.499 ns/day, 6.859 hours/ns, 40.498 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.443 | 24.443 | 24.443 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059663 | 0.059663 | 0.059663 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15472 | 0.15472 | 0.15472 | 0.0 | 0.63 Other | | 0.03498 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.067483312648, Press = -0.15288735185975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8092.3063 -8092.3063 -8166.9274 -8166.9274 288.79148 288.79148 23456.341 23456.341 -2766.3706 -2766.3706 30000 -8088.4836 -8088.4836 -8164.4403 -8164.4403 293.96027 293.96027 23458.542 23458.542 -2079.8384 -2079.8384 Loop time of 24.1812 on 1 procs for 1000 steps with 2000 atoms Performance: 3.573 ns/day, 6.717 hours/ns, 41.354 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.864 | 23.864 | 23.864 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078785 | 0.078785 | 0.078785 | 0.0 | 0.33 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19339 | 0.19339 | 0.19339 | 0.0 | 0.80 Other | | 0.04464 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336006 ave 336006 max 336006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336006 Ave neighs/atom = 168.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.107804238397, Press = -1.88065696056558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8088.4836 -8088.4836 -8164.4403 -8164.4403 293.96027 293.96027 23458.542 23458.542 -2079.8384 -2079.8384 31000 -8092.5869 -8092.5869 -8166.5393 -8166.5393 286.20358 286.20358 23439.831 23439.831 -1453.9107 -1453.9107 Loop time of 24.9965 on 1 procs for 1000 steps with 2000 atoms Performance: 3.456 ns/day, 6.943 hours/ns, 40.006 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.706 | 24.706 | 24.706 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060396 | 0.060396 | 0.060396 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17523 | 0.17523 | 0.17523 | 0.0 | 0.70 Other | | 0.05508 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.092278902531, Press = -0.540704927723346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8092.5869 -8092.5869 -8166.5393 -8166.5393 286.20358 286.20358 23439.831 23439.831 -1453.9107 -1453.9107 32000 -8090.1995 -8090.1995 -8167.2064 -8167.2064 298.02475 298.02475 23431.366 23431.366 -628.86573 -628.86573 Loop time of 24.6763 on 1 procs for 1000 steps with 2000 atoms Performance: 3.501 ns/day, 6.855 hours/ns, 40.525 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.427 | 24.427 | 24.427 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039844 | 0.039844 | 0.039844 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19488 | 0.19488 | 0.19488 | 0.0 | 0.79 Other | | 0.0148 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.128671273508, Press = -0.966870955082288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8090.1995 -8090.1995 -8167.2064 -8167.2064 298.02475 298.02475 23431.366 23431.366 -628.86573 -628.86573 33000 -8093.1384 -8093.1384 -8168.2635 -8168.2635 290.74173 290.74173 23423.099 23423.099 -410.69266 -410.69266 Loop time of 24.0426 on 1 procs for 1000 steps with 2000 atoms Performance: 3.594 ns/day, 6.679 hours/ns, 41.593 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.704 | 23.704 | 23.704 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13849 | 0.13849 | 0.13849 | 0.0 | 0.58 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.18494 | 0.18494 | 0.18494 | 0.0 | 0.77 Other | | 0.01491 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.056155059404, Press = -0.369885939461914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8093.1384 -8093.1384 -8168.2635 -8168.2635 290.74173 290.74173 23423.099 23423.099 -410.69266 -410.69266 34000 -8092.7408 -8092.7408 -8168.3478 -8168.3478 292.60683 292.60683 23421.723 23421.723 -298.07841 -298.07841 Loop time of 24.9396 on 1 procs for 1000 steps with 2000 atoms Performance: 3.464 ns/day, 6.928 hours/ns, 40.097 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.613 | 24.613 | 24.613 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078146 | 0.078146 | 0.078146 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21368 | 0.21368 | 0.21368 | 0.0 | 0.86 Other | | 0.03471 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.043378079679, Press = 0.350604294930539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8092.7408 -8092.7408 -8168.3478 -8168.3478 292.60683 292.60683 23421.723 23421.723 -298.07841 -298.07841 35000 -8090.8324 -8090.8324 -8167.3267 -8167.3267 296.04073 296.04073 23428.669 23428.669 -649.22024 -649.22024 Loop time of 24.1634 on 1 procs for 1000 steps with 2000 atoms Performance: 3.576 ns/day, 6.712 hours/ns, 41.385 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.834 | 23.834 | 23.834 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08079 | 0.08079 | 0.08079 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21356 | 0.21356 | 0.21356 | 0.0 | 0.88 Other | | 0.0346 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.916634537826, Press = 0.373354035298692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8090.8324 -8090.8324 -8167.3267 -8167.3267 296.04073 296.04073 23428.669 23428.669 -649.22024 -649.22024 36000 -8093.8666 -8093.8666 -8169.9363 -8169.9363 294.39758 294.39758 23426.562 23426.562 -421.60465 -421.60465 Loop time of 24.2536 on 1 procs for 1000 steps with 2000 atoms Performance: 3.562 ns/day, 6.737 hours/ns, 41.231 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.985 | 23.985 | 23.985 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058471 | 0.058471 | 0.058471 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17574 | 0.17574 | 0.17574 | 0.0 | 0.72 Other | | 0.03461 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.885874751963, Press = 0.887481523186126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8093.8666 -8093.8666 -8169.9363 -8169.9363 294.39758 294.39758 23426.562 23426.562 -421.60465 -421.60465 37000 -8090.7286 -8090.7286 -8165.7714 -8165.7714 290.42351 290.42351 23435.437 23435.437 -1029.395 -1029.395 Loop time of 23.8142 on 1 procs for 1000 steps with 2000 atoms Performance: 3.628 ns/day, 6.615 hours/ns, 41.992 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.547 | 23.547 | 23.547 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078568 | 0.078568 | 0.078568 | 0.0 | 0.33 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.17396 | 0.17396 | 0.17396 | 0.0 | 0.73 Other | | 0.01481 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336006 ave 336006 max 336006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336006 Ave neighs/atom = 168.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.830989675737, Press = 0.168282596256052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8090.7286 -8090.7286 -8165.7714 -8165.7714 290.42351 290.42351 23435.437 23435.437 -1029.395 -1029.395 38000 -8094.0472 -8094.0472 -8169.2787 -8169.2787 291.15378 291.15378 23444.075 23444.075 -1524.5638 -1524.5638 Loop time of 23.9514 on 1 procs for 1000 steps with 2000 atoms Performance: 3.607 ns/day, 6.653 hours/ns, 41.751 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.704 | 23.704 | 23.704 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11863 | 0.11863 | 0.11863 | 0.0 | 0.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11435 | 0.11435 | 0.11435 | 0.0 | 0.48 Other | | 0.01462 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336006 ave 336006 max 336006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336006 Ave neighs/atom = 168.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.73073152179, Press = -1.15418453142874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8094.0472 -8094.0472 -8169.2787 -8169.2787 291.15378 291.15378 23444.075 23444.075 -1524.5638 -1524.5638 39000 -8089.8264 -8089.8264 -8166.9093 -8166.9093 298.31858 298.31858 23444.178 23444.178 -1454.506 -1454.506 Loop time of 21.4986 on 1 procs for 1000 steps with 2000 atoms Performance: 4.019 ns/day, 5.972 hours/ns, 46.515 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.229 | 21.229 | 21.229 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060353 | 0.060353 | 0.060353 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19418 | 0.19418 | 0.19418 | 0.0 | 0.90 Other | | 0.01458 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.685797474865, Press = -1.2799126773007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8089.8264 -8089.8264 -8166.9093 -8166.9093 298.31858 298.31858 23444.178 23444.178 -1454.506 -1454.506 40000 -8094.1528 -8094.1528 -8168.4923 -8168.4923 287.70159 287.70159 23416.635 23416.635 -60.687601 -60.687601 Loop time of 21.7196 on 1 procs for 1000 steps with 2000 atoms Performance: 3.978 ns/day, 6.033 hours/ns, 46.041 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.451 | 21.451 | 21.451 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058678 | 0.058678 | 0.058678 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.175 | 0.175 | 0.175 | 0.0 | 0.81 Other | | 0.03439 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.630005191774, Press = -1.11482173281956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8094.1528 -8094.1528 -8168.4923 -8168.4923 287.70159 287.70159 23416.635 23416.635 -60.687601 -60.687601 41000 -8089.9897 -8089.9897 -8167.2667 -8167.2667 299.06979 299.06979 23417.324 23417.324 117.54193 117.54193 Loop time of 20.9966 on 1 procs for 1000 steps with 2000 atoms Performance: 4.115 ns/day, 5.832 hours/ns, 47.627 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.722 | 20.722 | 20.722 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037981 | 0.037981 | 0.037981 | 0.0 | 0.18 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2022 | 0.2022 | 0.2022 | 0.0 | 0.96 Other | | 0.03456 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.575913011658, Press = -0.121186366333684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8089.9897 -8089.9897 -8167.2667 -8167.2667 299.06979 299.06979 23417.324 23417.324 117.54193 117.54193 42000 -8092.3838 -8092.3838 -8166.5991 -8166.5991 287.22059 287.22059 23395.357 23395.357 1453.3721 1453.3721 Loop time of 18.0114 on 1 procs for 1000 steps with 2000 atoms Performance: 4.797 ns/day, 5.003 hours/ns, 55.520 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.781 | 17.781 | 17.781 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038127 | 0.038127 | 0.038127 | 0.0 | 0.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15751 | 0.15751 | 0.15751 | 0.0 | 0.87 Other | | 0.03513 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.547767390166, Press = 0.763836020650851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8092.3838 -8092.3838 -8166.5991 -8166.5991 287.22059 287.22059 23395.357 23395.357 1453.3721 1453.3721 43000 -8088.6072 -8088.6072 -8166.8446 -8166.8446 302.78691 302.78691 23395.109 23395.109 2211.9189 2211.9189 Loop time of 19.8012 on 1 procs for 1000 steps with 2000 atoms Performance: 4.363 ns/day, 5.500 hours/ns, 50.502 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.574 | 19.574 | 19.574 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058608 | 0.058608 | 0.058608 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13371 | 0.13371 | 0.13371 | 0.0 | 0.68 Other | | 0.03486 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.536989430662, Press = 0.698802575399324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8088.6072 -8088.6072 -8166.8446 -8166.8446 302.78691 302.78691 23395.109 23395.109 2211.9189 2211.9189 44000 -8093.0628 -8093.0628 -8167.137 -8167.137 286.67493 286.67493 23394.908 23394.908 1835.3174 1835.3174 Loop time of 19.4788 on 1 procs for 1000 steps with 2000 atoms Performance: 4.436 ns/day, 5.411 hours/ns, 51.338 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.284 | 19.284 | 19.284 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038203 | 0.038203 | 0.038203 | 0.0 | 0.20 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.62 Other | | 0.03511 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.587385846127, Press = 0.996738542946669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8093.0628 -8093.0628 -8167.137 -8167.137 286.67493 286.67493 23394.908 23394.908 1835.3174 1835.3174 45000 -8086.9102 -8086.9102 -8164.9784 -8164.9784 302.13178 302.13178 23411.95 23411.95 1149.3335 1149.3335 Loop time of 19.0306 on 1 procs for 1000 steps with 2000 atoms Performance: 4.540 ns/day, 5.286 hours/ns, 52.547 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.835 | 18.835 | 18.835 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065546 | 0.065546 | 0.065546 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11502 | 0.11502 | 0.11502 | 0.0 | 0.60 Other | | 0.01452 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.608092405294, Press = 1.25559623696911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8086.9102 -8086.9102 -8164.9784 -8164.9784 302.13178 302.13178 23411.95 23411.95 1149.3335 1149.3335 46000 -8091.798 -8091.798 -8166.265 -8166.265 288.19524 288.19524 23414.664 23414.664 639.85189 639.85189 Loop time of 18.0068 on 1 procs for 1000 steps with 2000 atoms Performance: 4.798 ns/day, 5.002 hours/ns, 55.535 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.78 | 17.78 | 17.78 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058942 | 0.058942 | 0.058942 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13338 | 0.13338 | 0.13338 | 0.0 | 0.74 Other | | 0.03453 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.643527345433, Press = 1.29358392665917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8091.798 -8091.798 -8166.265 -8166.265 288.19524 288.19524 23414.664 23414.664 639.85189 639.85189 47000 -8091.0541 -8091.0541 -8166.677 -8166.677 292.66861 292.66861 23418.954 23418.954 -39.58098 -39.58098 Loop time of 17.2469 on 1 procs for 1000 steps with 2000 atoms Performance: 5.010 ns/day, 4.791 hours/ns, 57.982 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.08 | 17.08 | 17.08 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037908 | 0.037908 | 0.037908 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11429 | 0.11429 | 0.11429 | 0.0 | 0.66 Other | | 0.01472 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.635126614734, Press = 1.2279971441165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8091.0541 -8091.0541 -8166.677 -8166.677 292.66861 292.66861 23418.954 23418.954 -39.58098 -39.58098 48000 -8097.1926 -8097.1926 -8169.7726 -8169.7726 280.89208 280.89208 23413.679 23413.679 -200.64561 -200.64561 Loop time of 17.8668 on 1 procs for 1000 steps with 2000 atoms Performance: 4.836 ns/day, 4.963 hours/ns, 55.970 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.62 | 17.62 | 17.62 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037845 | 0.037845 | 0.037845 | 0.0 | 0.21 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.19442 | 0.19442 | 0.19442 | 0.0 | 1.09 Other | | 0.01455 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.576479959568, Press = 0.676105402792691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8097.1926 -8097.1926 -8169.7726 -8169.7726 280.89208 280.89208 23413.679 23413.679 -200.64561 -200.64561 49000 -8090.4508 -8090.4508 -8167.5135 -8167.5135 298.24059 298.24059 23434.727 23434.727 -1213.6234 -1213.6234 Loop time of 16.5803 on 1 procs for 1000 steps with 2000 atoms Performance: 5.211 ns/day, 4.606 hours/ns, 60.313 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.373 | 16.373 | 16.373 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058918 | 0.058918 | 0.058918 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.11357 | 0.11357 | 0.11357 | 0.0 | 0.68 Other | | 0.03512 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.509903653149, Press = -0.151399524430538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8090.4508 -8090.4508 -8167.5135 -8167.5135 298.24059 298.24059 23434.727 23434.727 -1213.6234 -1213.6234 50000 -8095.4718 -8095.4718 -8169.0451 -8169.0451 284.73626 284.73626 23416.649 23416.649 1.6349477 1.6349477 Loop time of 16.535 on 1 procs for 1000 steps with 2000 atoms Performance: 5.225 ns/day, 4.593 hours/ns, 60.478 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.33 | 16.33 | 16.33 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078064 | 0.078064 | 0.078064 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11259 | 0.11259 | 0.11259 | 0.0 | 0.68 Other | | 0.01443 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.474752925559, Press = -1.19899031180356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8095.4718 -8095.4718 -8169.0451 -8169.0451 284.73626 284.73626 23416.649 23416.649 1.6349477 1.6349477 51000 -8090.3366 -8090.3366 -8166.8234 -8166.8234 296.01206 296.01206 23411.823 23411.823 718.70635 718.70635 Loop time of 15.9218 on 1 procs for 1000 steps with 2000 atoms Performance: 5.427 ns/day, 4.423 hours/ns, 62.807 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.735 | 15.735 | 15.735 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03764 | 0.03764 | 0.03764 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13401 | 0.13401 | 0.13401 | 0.0 | 0.84 Other | | 0.01487 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336004 ave 336004 max 336004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336004 Ave neighs/atom = 168.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.479425103836, Press = -1.57600140521665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8090.3366 -8090.3366 -8166.8234 -8166.8234 296.01206 296.01206 23411.823 23411.823 718.70635 718.70635 52000 -8091.6907 -8091.6907 -8167.9198 -8167.9198 295.01425 295.01425 23411.246 23411.246 421.14603 421.14603 Loop time of 17.7723 on 1 procs for 1000 steps with 2000 atoms Performance: 4.861 ns/day, 4.937 hours/ns, 56.267 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.555 | 17.555 | 17.555 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06247 | 0.06247 | 0.06247 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1395 | 0.1395 | 0.1395 | 0.0 | 0.78 Other | | 0.01525 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.465540215194, Press = -0.864072845018891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8091.6907 -8091.6907 -8167.9198 -8167.9198 295.01425 295.01425 23411.246 23411.246 421.14603 421.14603 53000 -8093.1115 -8093.1115 -8167.6773 -8167.6773 288.57725 288.57725 23402.633 23402.633 1163.5349 1163.5349 Loop time of 16.7652 on 1 procs for 1000 steps with 2000 atoms Performance: 5.154 ns/day, 4.657 hours/ns, 59.647 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.594 | 16.594 | 16.594 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040185 | 0.040185 | 0.040185 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11673 | 0.11673 | 0.11673 | 0.0 | 0.70 Other | | 0.01464 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.477418120753, Press = 0.303976232245841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8093.1115 -8093.1115 -8167.6773 -8167.6773 288.57725 288.57725 23402.633 23402.633 1163.5349 1163.5349 54000 -8087.0645 -8087.0645 -8164.8071 -8164.8071 300.87181 300.87181 23408.122 23408.122 1109.2047 1109.2047 Loop time of 16.6302 on 1 procs for 1000 steps with 2000 atoms Performance: 5.195 ns/day, 4.619 hours/ns, 60.132 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.417 | 16.417 | 16.417 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061434 | 0.061434 | 0.061434 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13685 | 0.13685 | 0.13685 | 0.0 | 0.82 Other | | 0.01477 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.517194411207, Press = -0.0606070003027316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8087.0645 -8087.0645 -8164.8071 -8164.8071 300.87181 300.87181 23408.122 23408.122 1109.2047 1109.2047 55000 -8093.0364 -8093.0364 -8168.0397 -8168.0397 290.27064 290.27064 23410.15 23410.15 854.3244 854.3244 Loop time of 13.3811 on 1 procs for 1000 steps with 2000 atoms Performance: 6.457 ns/day, 3.717 hours/ns, 74.732 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.234 | 13.234 | 13.234 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038048 | 0.038048 | 0.038048 | 0.0 | 0.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.094203 | 0.094203 | 0.094203 | 0.0 | 0.70 Other | | 0.0149 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.537990167009, Press = 0.398331792886177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8093.0364 -8093.0364 -8168.0397 -8168.0397 290.27064 290.27064 23410.15 23410.15 854.3244 854.3244 56000 -8088.0547 -8088.0547 -8165.9258 -8165.9258 301.36912 301.36912 23416.277 23416.277 487.11464 487.11464 Loop time of 14.321 on 1 procs for 1000 steps with 2000 atoms Performance: 6.033 ns/day, 3.978 hours/ns, 69.827 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.11 | 14.11 | 14.11 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099222 | 0.099222 | 0.099222 | 0.0 | 0.69 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.096265 | 0.096265 | 0.096265 | 0.0 | 0.67 Other | | 0.01564 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.579401951948, Press = 0.869754221395145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8088.0547 -8088.0547 -8165.9258 -8165.9258 301.36912 301.36912 23416.277 23416.277 487.11464 487.11464 57000 -8091.3588 -8091.3588 -8167.4135 -8167.4135 294.3396 294.3396 23410.828 23410.828 344.04088 344.04088 Loop time of 19.5271 on 1 procs for 1000 steps with 2000 atoms Performance: 4.425 ns/day, 5.424 hours/ns, 51.211 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.215 | 19.215 | 19.215 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060336 | 0.060336 | 0.060336 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23665 | 0.23665 | 0.23665 | 0.0 | 1.21 Other | | 0.01538 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.570366073145, Press = 1.28033539044182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8091.3588 -8091.3588 -8167.4135 -8167.4135 294.3396 294.3396 23410.828 23410.828 344.04088 344.04088 58000 -8093.0788 -8093.0788 -8167.0042 -8167.0042 286.09897 286.09897 23424.38 23424.38 -697.32986 -697.32986 Loop time of 26.6811 on 1 procs for 1000 steps with 2000 atoms Performance: 3.238 ns/day, 7.411 hours/ns, 37.480 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.312 | 26.312 | 26.312 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11122 | 0.11122 | 0.11122 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22347 | 0.22347 | 0.22347 | 0.0 | 0.84 Other | | 0.03425 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.579546632035, Press = 1.42448121698839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8093.0788 -8093.0788 -8167.0042 -8167.0042 286.09897 286.09897 23424.38 23424.38 -697.32986 -697.32986 59000 -8091.9229 -8091.9229 -8167.8021 -8167.8021 293.66035 293.66035 23449.14 23449.14 -2241.5042 -2241.5042 Loop time of 28.4722 on 1 procs for 1000 steps with 2000 atoms Performance: 3.035 ns/day, 7.909 hours/ns, 35.122 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.95 | 27.95 | 27.95 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11764 | 0.11764 | 0.11764 | 0.0 | 0.41 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.29426 | 0.29426 | 0.29426 | 0.0 | 1.03 Other | | 0.1101 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.610725935826, Press = 1.13325739973273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8091.9229 -8091.9229 -8167.8021 -8167.8021 293.66035 293.66035 23449.14 23449.14 -2241.5042 -2241.5042 60000 -8091.0328 -8091.0328 -8165.8241 -8165.8241 289.44996 289.44996 23450.221 23450.221 -1817.3473 -1817.3473 Loop time of 26.4873 on 1 procs for 1000 steps with 2000 atoms Performance: 3.262 ns/day, 7.358 hours/ns, 37.754 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.025 | 26.025 | 26.025 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11782 | 0.11782 | 0.11782 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31071 | 0.31071 | 0.31071 | 0.0 | 1.17 Other | | 0.03417 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.650563183692, Press = 1.0137671237942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8091.0328 -8091.0328 -8165.8241 -8165.8241 289.44996 289.44996 23450.221 23450.221 -1817.3473 -1817.3473 61000 -8088.1178 -8088.1178 -8164.4885 -8164.4885 295.56244 295.56244 23436.578 23436.578 -758.48207 -758.48207 Loop time of 27.121 on 1 procs for 1000 steps with 2000 atoms Performance: 3.186 ns/day, 7.534 hours/ns, 36.872 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.796 | 26.796 | 26.796 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076934 | 0.076934 | 0.076934 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23356 | 0.23356 | 0.23356 | 0.0 | 0.86 Other | | 0.01452 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.659891296143, Press = 0.536170285117413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8088.1178 -8088.1178 -8164.4885 -8164.4885 295.56244 295.56244 23436.578 23436.578 -758.48207 -758.48207 62000 -8091.6631 -8091.6631 -8168.4776 -8168.4776 297.28009 297.28009 23426.681 23426.681 -353.86754 -353.86754 Loop time of 26.523 on 1 procs for 1000 steps with 2000 atoms Performance: 3.258 ns/day, 7.367 hours/ns, 37.703 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.189 | 26.189 | 26.189 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077021 | 0.077021 | 0.077021 | 0.0 | 0.29 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22344 | 0.22344 | 0.22344 | 0.0 | 0.84 Other | | 0.03387 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.65668374732, Press = 0.609815195681197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8091.6631 -8091.6631 -8168.4776 -8168.4776 297.28009 297.28009 23426.681 23426.681 -353.86754 -353.86754 63000 -8091.9685 -8091.9685 -8167.7265 -8167.7265 293.19142 293.19142 23401.929 23401.929 903.4366 903.4366 Loop time of 30.594 on 1 procs for 1000 steps with 2000 atoms Performance: 2.824 ns/day, 8.498 hours/ns, 32.686 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.299 | 30.299 | 30.299 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077609 | 0.077609 | 0.077609 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17277 | 0.17277 | 0.17277 | 0.0 | 0.56 Other | | 0.04424 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.645616660585, Press = 0.480111983004252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8091.9685 -8091.9685 -8167.7265 -8167.7265 293.19142 293.19142 23401.929 23401.929 903.4366 903.4366 64000 -8091.4318 -8091.4318 -8167.2916 -8167.2916 293.58541 293.58541 23389.014 23389.014 2493.1582 2493.1582 Loop time of 31.3633 on 1 procs for 1000 steps with 2000 atoms Performance: 2.755 ns/day, 8.712 hours/ns, 31.884 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.08 | 31.08 | 31.08 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057346 | 0.057346 | 0.057346 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21223 | 0.21223 | 0.21223 | 0.0 | 0.68 Other | | 0.01381 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.645403956795, Press = 0.641961948497575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8091.4318 -8091.4318 -8167.2916 -8167.2916 293.58541 293.58541 23389.014 23389.014 2493.1582 2493.1582 65000 -8088.941 -8088.941 -8165.4086 -8165.4086 295.93744 295.93744 23368.318 23368.318 3915.9756 3915.9756 Loop time of 32.2885 on 1 procs for 1000 steps with 2000 atoms Performance: 2.676 ns/day, 8.969 hours/ns, 30.971 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.964 | 31.964 | 31.964 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096434 | 0.096434 | 0.096434 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19333 | 0.19333 | 0.19333 | 0.0 | 0.60 Other | | 0.03429 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.633446870959, Press = 0.542838886965176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8088.941 -8088.941 -8165.4086 -8165.4086 295.93744 295.93744 23368.318 23368.318 3915.9756 3915.9756 66000 -8091.4044 -8091.4044 -8167.6502 -8167.6502 295.07941 295.07941 23386.348 23386.348 2434.4179 2434.4179 Loop time of 32.2836 on 1 procs for 1000 steps with 2000 atoms Performance: 2.676 ns/day, 8.968 hours/ns, 30.975 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.82 | 31.82 | 31.82 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11756 | 0.11756 | 0.11756 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27187 | 0.27187 | 0.27187 | 0.0 | 0.84 Other | | 0.07412 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.63504649157, Press = 0.757911482347067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8091.4044 -8091.4044 -8167.6502 -8167.6502 295.07941 295.07941 23386.348 23386.348 2434.4179 2434.4179 67000 -8088.9924 -8088.9924 -8167.2058 -8167.2058 302.69385 302.69385 23397.413 23397.413 1518.1924 1518.1924 Loop time of 33.2965 on 1 procs for 1000 steps with 2000 atoms Performance: 2.595 ns/day, 9.249 hours/ns, 30.033 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.768 | 32.768 | 32.768 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15811 | 0.15811 | 0.15811 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29583 | 0.29583 | 0.29583 | 0.0 | 0.89 Other | | 0.07474 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.675828481162, Press = 0.0789222384468049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8088.9924 -8088.9924 -8167.2058 -8167.2058 302.69385 302.69385 23397.413 23397.413 1518.1924 1518.1924 68000 -8091.7982 -8091.7982 -8169.1557 -8169.1557 299.38159 299.38159 23402.017 23402.017 1452.3284 1452.3284 Loop time of 35.7471 on 1 procs for 1000 steps with 2000 atoms Performance: 2.417 ns/day, 9.930 hours/ns, 27.974 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.297 | 35.297 | 35.297 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096307 | 0.096307 | 0.096307 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29785 | 0.29785 | 0.29785 | 0.0 | 0.83 Other | | 0.05553 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.695703950397, Press = 0.29844618160885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8091.7982 -8091.7982 -8169.1557 -8169.1557 299.38159 299.38159 23402.017 23402.017 1452.3284 1452.3284 69000 -8089.8298 -8089.8298 -8168.0384 -8168.0384 302.67554 302.67554 23386.605 23386.605 2741.7345 2741.7345 Loop time of 40.3957 on 1 procs for 1000 steps with 2000 atoms Performance: 2.139 ns/day, 11.221 hours/ns, 24.755 timesteps/s 27.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.113 | 40.113 | 40.113 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036618 | 0.036618 | 0.036618 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21213 | 0.21213 | 0.21213 | 0.0 | 0.53 Other | | 0.034 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.707908221417, Press = 0.813774186033672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8089.8298 -8089.8298 -8168.0384 -8168.0384 302.67554 302.67554 23386.605 23386.605 2741.7345 2741.7345 70000 -8090.7006 -8090.7006 -8165.7602 -8165.7602 290.48862 290.48862 23376.631 23376.631 3411.8658 3411.8658 Loop time of 39.4494 on 1 procs for 1000 steps with 2000 atoms Performance: 2.190 ns/day, 10.958 hours/ns, 25.349 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.046 | 39.046 | 39.046 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15698 | 0.15698 | 0.15698 | 0.0 | 0.40 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.2024 | 0.2024 | 0.2024 | 0.0 | 0.51 Other | | 0.04396 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.703910079329, Press = 1.26221033646622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8090.7006 -8090.7006 -8165.7602 -8165.7602 290.48862 290.48862 23376.631 23376.631 3411.8658 3411.8658 71000 -8090.5804 -8090.5804 -8167.5521 -8167.5521 297.88831 297.88831 23401.702 23401.702 1426.6045 1426.6045 Loop time of 38.4193 on 1 procs for 1000 steps with 2000 atoms Performance: 2.249 ns/day, 10.672 hours/ns, 26.029 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.866 | 37.866 | 37.866 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14679 | 0.14679 | 0.14679 | 0.0 | 0.38 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.36309 | 0.36309 | 0.36309 | 0.0 | 0.95 Other | | 0.04371 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336032 ave 336032 max 336032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336032 Ave neighs/atom = 168.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.739069363585, Press = 1.21106594843026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8090.5804 -8090.5804 -8167.5521 -8167.5521 297.88831 297.88831 23401.702 23401.702 1426.6045 1426.6045 72000 -8091.5647 -8091.5647 -8166.446 -8166.446 289.79818 289.79818 23414.602 23414.602 220.92845 220.92845 Loop time of 40.6315 on 1 procs for 1000 steps with 2000 atoms Performance: 2.126 ns/day, 11.287 hours/ns, 24.611 timesteps/s 29.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.996 | 39.996 | 39.996 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23969 | 0.23969 | 0.23969 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35639 | 0.35639 | 0.35639 | 0.0 | 0.88 Other | | 0.03986 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.729486195287, Press = 0.79741849729759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8091.5647 -8091.5647 -8166.446 -8166.446 289.79818 289.79818 23414.602 23414.602 220.92845 220.92845 73000 -8092.156 -8092.156 -8166.5387 -8166.5387 287.86864 287.86864 23430.918 23430.918 -589.86464 -589.86464 Loop time of 41.2731 on 1 procs for 1000 steps with 2000 atoms Performance: 2.093 ns/day, 11.465 hours/ns, 24.229 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.755 | 40.755 | 40.755 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13779 | 0.13779 | 0.13779 | 0.0 | 0.33 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.36535 | 0.36535 | 0.36535 | 0.0 | 0.89 Other | | 0.01474 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.758080040347, Press = 0.412655389110492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8092.156 -8092.156 -8166.5387 -8166.5387 287.86864 287.86864 23430.918 23430.918 -589.86464 -589.86464 74000 -8087.7612 -8087.7612 -8164.685 -8164.685 297.70307 297.70307 23442.191 23442.191 -1273.2604 -1273.2604 Loop time of 36.2347 on 1 procs for 1000 steps with 2000 atoms Performance: 2.384 ns/day, 10.065 hours/ns, 27.598 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.687 | 35.687 | 35.687 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14816 | 0.14816 | 0.14816 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36439 | 0.36439 | 0.36439 | 0.0 | 1.01 Other | | 0.035 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.771066883433, Press = 0.586465896630916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8087.7612 -8087.7612 -8164.685 -8164.685 297.70307 297.70307 23442.191 23442.191 -1273.2604 -1273.2604 75000 -8091.6165 -8091.6165 -8167.4431 -8167.4431 293.45683 293.45683 23464.958 23464.958 -3173.1156 -3173.1156 Loop time of 38.0447 on 1 procs for 1000 steps with 2000 atoms Performance: 2.271 ns/day, 10.568 hours/ns, 26.285 timesteps/s 29.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.398 | 37.398 | 37.398 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18619 | 0.18619 | 0.18619 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.42561 | 0.42561 | 0.42561 | 0.0 | 1.12 Other | | 0.03448 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.781316078087, Press = 1.2826395748372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8091.6165 -8091.6165 -8167.4431 -8167.4431 293.45683 293.45683 23464.958 23464.958 -3173.1156 -3173.1156 76000 -8094.0433 -8094.0433 -8168.9549 -8168.9549 289.9157 289.9157 23470.57 23470.57 -4064.0221 -4064.0221 Loop time of 36.4413 on 1 procs for 1000 steps with 2000 atoms Performance: 2.371 ns/day, 10.123 hours/ns, 27.441 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.886 | 35.886 | 35.886 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15763 | 0.15763 | 0.15763 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36384 | 0.36384 | 0.36384 | 0.0 | 1.00 Other | | 0.03392 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336026 ave 336026 max 336026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336026 Ave neighs/atom = 168.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.767798846585, Press = 1.23252915857589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8094.0433 -8094.0433 -8168.9549 -8168.9549 289.9157 289.9157 23470.57 23470.57 -4064.0221 -4064.0221 77000 -8089.7115 -8089.7115 -8166.2506 -8166.2506 296.21405 296.21405 23456.479 23456.479 -2561.2413 -2561.2413 Loop time of 33.7268 on 1 procs for 1000 steps with 2000 atoms Performance: 2.562 ns/day, 9.369 hours/ns, 29.650 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.273 | 33.273 | 33.273 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11707 | 0.11707 | 0.11707 | 0.0 | 0.35 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.29313 | 0.29313 | 0.29313 | 0.0 | 0.87 Other | | 0.04383 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336006 ave 336006 max 336006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336006 Ave neighs/atom = 168.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.721580023936, Press = 0.365275403354377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8089.7115 -8089.7115 -8166.2506 -8166.2506 296.21405 296.21405 23456.479 23456.479 -2561.2413 -2561.2413 78000 -8094.4162 -8094.4162 -8168.6493 -8168.6493 287.28988 287.28988 23437.863 23437.863 -1435.3672 -1435.3672 Loop time of 33.0349 on 1 procs for 1000 steps with 2000 atoms Performance: 2.615 ns/day, 9.176 hours/ns, 30.271 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.55 | 32.55 | 32.55 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15729 | 0.15729 | 0.15729 | 0.0 | 0.48 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.25368 | 0.25368 | 0.25368 | 0.0 | 0.77 Other | | 0.07418 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.694221479723, Press = 0.150212194461549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8094.4162 -8094.4162 -8168.6493 -8168.6493 287.28988 287.28988 23437.863 23437.863 -1435.3672 -1435.3672 79000 -8089.2976 -8089.2976 -8167.2008 -8167.2008 301.49369 301.49369 23442.69 23442.69 -1814.3858 -1814.3858 Loop time of 33.9487 on 1 procs for 1000 steps with 2000 atoms Performance: 2.545 ns/day, 9.430 hours/ns, 29.456 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.521 | 33.521 | 33.521 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098909 | 0.098909 | 0.098909 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29437 | 0.29437 | 0.29437 | 0.0 | 0.87 Other | | 0.03449 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336004 ave 336004 max 336004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336004 Ave neighs/atom = 168.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.669254850225, Press = -0.292036958930074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8089.2976 -8089.2976 -8167.2008 -8167.2008 301.49369 301.49369 23442.69 23442.69 -1814.3858 -1814.3858 80000 -8094.2617 -8094.2617 -8166.2666 -8166.2666 278.66644 278.66644 23424.448 23424.448 -286.51636 -286.51636 Loop time of 33.2303 on 1 procs for 1000 steps with 2000 atoms Performance: 2.600 ns/day, 9.231 hours/ns, 30.093 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.842 | 32.842 | 32.842 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058461 | 0.058461 | 0.058461 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29579 | 0.29579 | 0.29579 | 0.0 | 0.89 Other | | 0.03454 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.662501964798, Press = -0.829240152431141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8094.2617 -8094.2617 -8166.2666 -8166.2666 278.66644 278.66644 23424.448 23424.448 -286.51636 -286.51636 81000 -8089.1964 -8089.1964 -8166.8647 -8166.8647 300.58439 300.58439 23417.638 23417.638 627.34344 627.34344 Loop time of 29.781 on 1 procs for 1000 steps with 2000 atoms Performance: 2.901 ns/day, 8.273 hours/ns, 33.578 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.361 | 29.361 | 29.361 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077698 | 0.077698 | 0.077698 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32732 | 0.32732 | 0.32732 | 0.0 | 1.10 Other | | 0.01469 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.642363313415, Press = -1.02195793370904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8089.1964 -8089.1964 -8166.8647 -8166.8647 300.58439 300.58439 23417.638 23417.638 627.34344 627.34344 82000 -8093.651 -8093.651 -8169.4092 -8169.4092 293.19228 293.19228 23395.215 23395.215 1536.5789 1536.5789 Loop time of 30.2196 on 1 procs for 1000 steps with 2000 atoms Performance: 2.859 ns/day, 8.394 hours/ns, 33.091 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.777 | 29.777 | 29.777 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11837 | 0.11837 | 0.11837 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28984 | 0.28984 | 0.28984 | 0.0 | 0.96 Other | | 0.03481 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.617616384906, Press = -0.443580982520541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8093.651 -8093.651 -8169.4092 -8169.4092 293.19228 293.19228 23395.215 23395.215 1536.5789 1536.5789 83000 -8091.0634 -8091.0634 -8168.3368 -8168.3368 299.05617 299.05617 23402.655 23402.655 1223.7464 1223.7464 Loop time of 30.0108 on 1 procs for 1000 steps with 2000 atoms Performance: 2.879 ns/day, 8.336 hours/ns, 33.321 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.551 | 29.551 | 29.551 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15136 | 0.15136 | 0.15136 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29456 | 0.29456 | 0.29456 | 0.0 | 0.98 Other | | 0.01366 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336032 ave 336032 max 336032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336032 Ave neighs/atom = 168.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.601379616127, Press = -0.317035556426575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8091.0634 -8091.0634 -8168.3368 -8168.3368 299.05617 299.05617 23402.655 23402.655 1223.7464 1223.7464 84000 -8087.7168 -8087.7168 -8164.702 -8164.702 297.94093 297.94093 23397.955 23397.955 2364.5977 2364.5977 Loop time of 33.8755 on 1 procs for 1000 steps with 2000 atoms Performance: 2.551 ns/day, 9.410 hours/ns, 29.520 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.462 | 33.462 | 33.462 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10646 | 0.10646 | 0.10646 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29304 | 0.29304 | 0.29304 | 0.0 | 0.87 Other | | 0.01365 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.592592056329, Press = 0.270253565908104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8087.7168 -8087.7168 -8164.702 -8164.702 297.94093 297.94093 23397.955 23397.955 2364.5977 2364.5977 85000 -8091.9369 -8091.9369 -8168.5673 -8168.5673 296.56776 296.56776 23378.903 23378.903 2542.3097 2542.3097 Loop time of 32.0471 on 1 procs for 1000 steps with 2000 atoms Performance: 2.696 ns/day, 8.902 hours/ns, 31.204 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.525 | 31.525 | 31.525 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16685 | 0.16685 | 0.16685 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30114 | 0.30114 | 0.30114 | 0.0 | 0.94 Other | | 0.05388 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.606838794717, Press = 0.908309488115932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8091.9369 -8091.9369 -8168.5673 -8168.5673 296.56776 296.56776 23378.903 23378.903 2542.3097 2542.3097 86000 -8089.1561 -8089.1561 -8165.9468 -8165.9468 297.18785 297.18785 23405.208 23405.208 1287.0224 1287.0224 Loop time of 29.2293 on 1 procs for 1000 steps with 2000 atoms Performance: 2.956 ns/day, 8.119 hours/ns, 34.212 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.882 | 28.882 | 28.882 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0778 | 0.0778 | 0.0778 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2151 | 0.2151 | 0.2151 | 0.0 | 0.74 Other | | 0.05425 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.621518853562, Press = 0.518862306701358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8089.1561 -8089.1561 -8165.9468 -8165.9468 297.18785 297.18785 23405.208 23405.208 1287.0224 1287.0224 87000 -8093.4342 -8093.4342 -8168.3166 -8168.3166 289.80242 289.80242 23420.268 23420.268 50.835945 50.835945 Loop time of 29.8952 on 1 procs for 1000 steps with 2000 atoms Performance: 2.890 ns/day, 8.304 hours/ns, 33.450 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.416 | 29.416 | 29.416 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13647 | 0.13647 | 0.13647 | 0.0 | 0.46 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.31303 | 0.31303 | 0.31303 | 0.0 | 1.05 Other | | 0.02935 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.60532658025, Press = 0.585768596407879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8093.4342 -8093.4342 -8168.3166 -8168.3166 289.80242 289.80242 23420.268 23420.268 50.835945 50.835945 88000 -8091.9758 -8091.9758 -8167.9246 -8167.9246 293.92952 293.92952 23440.228 23440.228 -1203.9499 -1203.9499 Loop time of 30.8148 on 1 procs for 1000 steps with 2000 atoms Performance: 2.804 ns/day, 8.560 hours/ns, 32.452 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.384 | 30.384 | 30.384 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094531 | 0.094531 | 0.094531 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.30226 | 0.30226 | 0.30226 | 0.0 | 0.98 Other | | 0.03368 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.598099653481, Press = 0.36997012716392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8091.9758 -8091.9758 -8167.9246 -8167.9246 293.92952 293.92952 23440.228 23440.228 -1203.9499 -1203.9499 89000 -8091.0144 -8091.0144 -8166.0068 -8166.0068 290.2281 290.2281 23449.08 23449.08 -1838.0574 -1838.0574 Loop time of 29.4693 on 1 procs for 1000 steps with 2000 atoms Performance: 2.932 ns/day, 8.186 hours/ns, 33.934 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.118 | 29.118 | 29.118 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085979 | 0.085979 | 0.085979 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2121 | 0.2121 | 0.2121 | 0.0 | 0.72 Other | | 0.05372 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.562446695101, Press = 0.772723232424162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8091.0144 -8091.0144 -8166.0068 -8166.0068 290.2281 290.2281 23449.08 23449.08 -1838.0574 -1838.0574 90000 -8094.1048 -8094.1048 -8167.3644 -8167.3644 283.52216 283.52216 23474.674 23474.674 -3901.8643 -3901.8643 Loop time of 30.0973 on 1 procs for 1000 steps with 2000 atoms Performance: 2.871 ns/day, 8.360 hours/ns, 33.226 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.749 | 29.749 | 29.749 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16366 | 0.16366 | 0.16366 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17087 | 0.17087 | 0.17087 | 0.0 | 0.57 Other | | 0.01366 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335998 ave 335998 max 335998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335998 Ave neighs/atom = 167.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.540928690946, Press = 0.399668129599368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8094.1048 -8094.1048 -8167.3644 -8167.3644 283.52216 283.52216 23474.674 23474.674 -3901.8643 -3901.8643 91000 -8091.9953 -8091.9953 -8167.1506 -8167.1506 290.85847 290.85847 23446.24 23446.24 -1929.2163 -1929.2163 Loop time of 30.8685 on 1 procs for 1000 steps with 2000 atoms Performance: 2.799 ns/day, 8.575 hours/ns, 32.396 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.426 | 30.426 | 30.426 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11637 | 0.11637 | 0.11637 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27276 | 0.27276 | 0.27276 | 0.0 | 0.88 Other | | 0.05363 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335998 ave 335998 max 335998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335998 Ave neighs/atom = 167.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.557624639587, Press = 0.192008446036017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8091.9953 -8091.9953 -8167.1506 -8167.1506 290.85847 290.85847 23446.24 23446.24 -1929.2163 -1929.2163 92000 -8092.3447 -8092.3447 -8166.8299 -8166.8299 288.26546 288.26546 23445.991 23445.991 -1852.0122 -1852.0122 Loop time of 29.8078 on 1 procs for 1000 steps with 2000 atoms Performance: 2.899 ns/day, 8.280 hours/ns, 33.548 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.396 | 29.396 | 29.396 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055974 | 0.055974 | 0.055974 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3018 | 0.3018 | 0.3018 | 0.0 | 1.01 Other | | 0.05386 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.562475724158, Press = -0.126755855982938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8092.3447 -8092.3447 -8166.8299 -8166.8299 288.26546 288.26546 23445.991 23445.991 -1852.0122 -1852.0122 93000 -8091.1508 -8091.1508 -8167.8383 -8167.8383 296.7888 296.7888 23423.059 23423.059 -137.09433 -137.09433 Loop time of 28.1506 on 1 procs for 1000 steps with 2000 atoms Performance: 3.069 ns/day, 7.820 hours/ns, 35.523 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.798 | 27.798 | 27.798 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1154 | 0.1154 | 0.1154 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21061 | 0.21061 | 0.21061 | 0.0 | 0.75 Other | | 0.02631 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.55992519943, Press = -0.238547985592978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8091.1508 -8091.1508 -8167.8383 -8167.8383 296.7888 296.7888 23423.059 23423.059 -137.09433 -137.09433 94000 -8092.5832 -8092.5832 -8167.5746 -8167.5746 290.2247 290.2247 23417.848 23417.848 410.28766 410.28766 Loop time of 29.242 on 1 procs for 1000 steps with 2000 atoms Performance: 2.955 ns/day, 8.123 hours/ns, 34.197 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.773 | 28.773 | 28.773 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096885 | 0.096885 | 0.096885 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33958 | 0.33958 | 0.33958 | 0.0 | 1.16 Other | | 0.03201 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.550835463728, Press = -0.446243777756264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8092.5832 -8092.5832 -8167.5746 -8167.5746 290.2247 290.2247 23417.848 23417.848 410.28766 410.28766 95000 -8091.0357 -8091.0357 -8166.8351 -8166.8351 293.35151 293.35151 23401.508 23401.508 1465.1725 1465.1725 Loop time of 28.1145 on 1 procs for 1000 steps with 2000 atoms Performance: 3.073 ns/day, 7.810 hours/ns, 35.569 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.752 | 27.752 | 27.752 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095882 | 0.095882 | 0.095882 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25264 | 0.25264 | 0.25264 | 0.0 | 0.90 Other | | 0.01342 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.535290539195, Press = -0.827051236192299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8091.0357 -8091.0357 -8166.8351 -8166.8351 293.35151 293.35151 23401.508 23401.508 1465.1725 1465.1725 96000 -8096.5285 -8096.5285 -8168.7626 -8168.7626 279.55345 279.55345 23396.255 23396.255 1554.3098 1554.3098 Loop time of 26.0533 on 1 procs for 1000 steps with 2000 atoms Performance: 3.316 ns/day, 7.237 hours/ns, 38.383 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.74 | 25.74 | 25.74 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056538 | 0.056538 | 0.056538 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21141 | 0.21141 | 0.21141 | 0.0 | 0.81 Other | | 0.04551 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336032 ave 336032 max 336032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336032 Ave neighs/atom = 168.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.515351194946, Press = -0.909606985813784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8096.5285 -8096.5285 -8168.7626 -8168.7626 279.55345 279.55345 23396.255 23396.255 1554.3098 1554.3098 97000 -8091.4546 -8091.4546 -8169.2066 -8169.2066 300.90832 300.90832 23419.889 23419.889 104.38505 104.38505 Loop time of 24.0143 on 1 procs for 1000 steps with 2000 atoms Performance: 3.598 ns/day, 6.671 hours/ns, 41.642 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.602 | 23.602 | 23.602 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11685 | 0.11685 | 0.11685 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26109 | 0.26109 | 0.26109 | 0.0 | 1.09 Other | | 0.0341 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.483331716573, Press = 0.0995604727747736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8091.4546 -8091.4546 -8169.2066 -8169.2066 300.90832 300.90832 23419.889 23419.889 104.38505 104.38505 98000 -8092.6026 -8092.6026 -8167.2287 -8167.2287 288.81047 288.81047 23396.061 23396.061 1977.7602 1977.7602 Loop time of 22.7122 on 1 procs for 1000 steps with 2000 atoms Performance: 3.804 ns/day, 6.309 hours/ns, 44.029 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.379 | 22.379 | 22.379 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055781 | 0.055781 | 0.055781 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24415 | 0.24415 | 0.24415 | 0.0 | 1.07 Other | | 0.03367 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.477010535881, Press = 0.197291980480634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8092.6026 -8092.6026 -8167.2287 -8167.2287 288.81047 288.81047 23396.061 23396.061 1977.7602 1977.7602 99000 -8091.1314 -8091.1314 -8166.6072 -8166.6072 292.09921 292.09921 23395.694 23395.694 1897.3582 1897.3582 Loop time of 21.8517 on 1 procs for 1000 steps with 2000 atoms Performance: 3.954 ns/day, 6.070 hours/ns, 45.763 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.433 | 21.433 | 21.433 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095967 | 0.095967 | 0.095967 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24888 | 0.24888 | 0.24888 | 0.0 | 1.14 Other | | 0.07364 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.475573563282, Press = 0.670109960711912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8091.1314 -8091.1314 -8166.6072 -8166.6072 292.09921 292.09921 23395.694 23395.694 1897.3582 1897.3582 100000 -8094.3055 -8094.3055 -8169.6753 -8169.6753 291.68899 291.68899 23396.137 23396.137 1704.8538 1704.8538 Loop time of 22.4547 on 1 procs for 1000 steps with 2000 atoms Performance: 3.848 ns/day, 6.237 hours/ns, 44.534 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.144 | 22.144 | 22.144 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10612 | 0.10612 | 0.10612 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19089 | 0.19089 | 0.19089 | 0.0 | 0.85 Other | | 0.01341 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.477632372391, Press = 0.831409804201857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8094.3055 -8094.3055 -8169.6753 -8169.6753 291.68899 291.68899 23396.137 23396.137 1704.8538 1704.8538 101000 -8090.7744 -8090.7744 -8167.0949 -8167.0949 295.36819 295.36819 23410.341 23410.341 1026.5846 1026.5846 Loop time of 21.4387 on 1 procs for 1000 steps with 2000 atoms Performance: 4.030 ns/day, 5.955 hours/ns, 46.645 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.197 | 21.197 | 21.197 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036289 | 0.036289 | 0.036289 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19153 | 0.19153 | 0.19153 | 0.0 | 0.89 Other | | 0.0137 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.467200338447, Press = 1.29363841398521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8090.7744 -8090.7744 -8167.0949 -8167.0949 295.36819 295.36819 23410.341 23410.341 1026.5846 1026.5846 102000 -8094.5657 -8094.5657 -8167.9073 -8167.9073 283.83924 283.83924 23420.021 23420.021 -6.1806335 -6.1806335 Loop time of 20.9362 on 1 procs for 1000 steps with 2000 atoms Performance: 4.127 ns/day, 5.816 hours/ns, 47.764 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.583 | 20.583 | 20.583 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096407 | 0.096407 | 0.096407 | 0.0 | 0.46 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.24277 | 0.24277 | 0.24277 | 0.0 | 1.16 Other | | 0.01388 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.438582351799, Press = 0.987577529952929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8094.5657 -8094.5657 -8167.9073 -8167.9073 283.83924 283.83924 23420.021 23420.021 -6.1806335 -6.1806335 103000 -8090.112 -8090.112 -8165.2509 -8165.2509 290.7953 290.7953 23424.349 23424.349 323.05168 323.05168 Loop time of 21.2291 on 1 procs for 1000 steps with 2000 atoms Performance: 4.070 ns/day, 5.897 hours/ns, 47.105 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.888 | 20.888 | 20.888 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11611 | 0.11611 | 0.11611 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21163 | 0.21163 | 0.21163 | 0.0 | 1.00 Other | | 0.01347 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336004 ave 336004 max 336004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336004 Ave neighs/atom = 168.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.425880282808, Press = 0.543211797778525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8090.112 -8090.112 -8165.2509 -8165.2509 290.7953 290.7953 23424.349 23424.349 323.05168 323.05168 104000 -8093.0998 -8093.0998 -8168.4358 -8168.4358 291.55819 291.55819 23443.287 23443.287 -1320.9657 -1320.9657 Loop time of 21.0785 on 1 procs for 1000 steps with 2000 atoms Performance: 4.099 ns/day, 5.855 hours/ns, 47.442 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.825 | 20.825 | 20.825 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056011 | 0.056011 | 0.056011 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15344 | 0.15344 | 0.15344 | 0.0 | 0.73 Other | | 0.0438 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336026 ave 336026 max 336026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336026 Ave neighs/atom = 168.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.399858569542, Press = 0.339760535208338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8093.0998 -8093.0998 -8168.4358 -8168.4358 291.55819 291.55819 23443.287 23443.287 -1320.9657 -1320.9657 105000 -8088.9981 -8088.9981 -8165.4469 -8165.4469 295.865 295.865 23464.51 23464.51 -2593.2064 -2593.2064 Loop time of 20.4781 on 1 procs for 1000 steps with 2000 atoms Performance: 4.219 ns/day, 5.688 hours/ns, 48.833 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.208 | 20.208 | 20.208 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10557 | 0.10557 | 0.10557 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1509 | 0.1509 | 0.1509 | 0.0 | 0.74 Other | | 0.01361 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.38714647255, Press = 0.325427105339419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8088.9981 -8088.9981 -8165.4469 -8165.4469 295.865 295.865 23464.51 23464.51 -2593.2064 -2593.2064 106000 -8091.4785 -8091.4785 -8168.5709 -8168.5709 298.35538 298.35538 23449.937 23449.937 -2007.9418 -2007.9418 Loop time of 20.1362 on 1 procs for 1000 steps with 2000 atoms Performance: 4.291 ns/day, 5.593 hours/ns, 49.662 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.804 | 19.804 | 19.804 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036135 | 0.036135 | 0.036135 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23233 | 0.23233 | 0.23233 | 0.0 | 1.15 Other | | 0.06404 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.380634509821, Press = -0.0592332722447417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8091.4785 -8091.4785 -8168.5709 -8168.5709 298.35538 298.35538 23449.937 23449.937 -2007.9418 -2007.9418 107000 -8091.6356 -8091.6356 -8166.5553 -8166.5553 289.94715 289.94715 23437.578 23437.578 -1037.1438 -1037.1438 Loop time of 18.3234 on 1 procs for 1000 steps with 2000 atoms Performance: 4.715 ns/day, 5.090 hours/ns, 54.575 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.041 | 18.041 | 18.041 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076413 | 0.076413 | 0.076413 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17195 | 0.17195 | 0.17195 | 0.0 | 0.94 Other | | 0.03366 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.375034994177, Press = -0.0290596330362209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8091.6356 -8091.6356 -8166.5553 -8166.5553 289.94715 289.94715 23437.578 23437.578 -1037.1438 -1037.1438 108000 -8091.8713 -8091.8713 -8166.8027 -8166.8027 289.99217 289.99217 23438.729 23438.729 -964.92114 -964.92114 Loop time of 19.3034 on 1 procs for 1000 steps with 2000 atoms Performance: 4.476 ns/day, 5.362 hours/ns, 51.804 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.021 | 19.021 | 19.021 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11415 | 0.11415 | 0.11415 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15477 | 0.15477 | 0.15477 | 0.0 | 0.80 Other | | 0.01377 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.368443902519, Press = -0.0783302897387389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8091.8713 -8091.8713 -8166.8027 -8166.8027 289.99217 289.99217 23438.729 23438.729 -964.92114 -964.92114 109000 -8093.7095 -8093.7095 -8169.8067 -8169.8067 294.50422 294.50422 23446.175 23446.175 -1992.3206 -1992.3206 Loop time of 21.1137 on 1 procs for 1000 steps with 2000 atoms Performance: 4.092 ns/day, 5.865 hours/ns, 47.363 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.789 | 20.789 | 20.789 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1324 | 0.1324 | 0.1324 | 0.0 | 0.63 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15946 | 0.15946 | 0.15946 | 0.0 | 0.76 Other | | 0.0332 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 23421.5226027426 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0