# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.35871958732605*${_u_distance} variable latticeconst_converted equal 4.35871958732605*1 lattice bcc ${latticeconst_converted} lattice bcc 4.35871958732605 Lattice spacing in x,y,z = 4.35872 4.35872 4.35872 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (43.5872 43.5872 43.5872) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000299931 secs variable mass_converted equal 151.964*${_u_mass} variable mass_converted equal 151.964*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Eu mass 1 ${mass_converted} mass 1 151.964 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 82808.8570436932 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 82808.8570436932/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 82808.8570436932/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 82808.8570436932/(1*1*${_u_distance}) variable V0_metal equal 82808.8570436932/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 82808.8570436932*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 82808.8570436932 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6773.6581 -6773.6581 -6844.2376 -6844.2376 273.15 273.15 82808.857 82808.857 910.3942 910.3942 1000 -6751.067 -6751.067 -6822.3502 -6822.3502 275.87308 275.87308 83214.47 83214.47 203.23828 203.23828 Loop time of 50.0711 on 1 procs for 1000 steps with 2000 atoms Performance: 1.726 ns/day, 13.909 hours/ns, 19.972 timesteps/s 23.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.236 | 49.236 | 49.236 | 0.0 | 98.33 Neigh | 0.19083 | 0.19083 | 0.19083 | 0.0 | 0.38 Comm | 0.27954 | 0.27954 | 0.27954 | 0.0 | 0.56 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.26697 | 0.26697 | 0.26697 | 0.0 | 0.53 Other | | 0.09749 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76906e+06 ave 1.76906e+06 max 1.76906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1769058 Ave neighs/atom = 884.529 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6751.067 -6751.067 -6822.3502 -6822.3502 275.87308 275.87308 83214.47 83214.47 203.23828 203.23828 2000 -6789.7515 -6789.7515 -6861.621 -6861.621 278.14272 278.14272 83021.973 83021.973 -416.14407 -416.14407 Loop time of 52.5578 on 1 procs for 1000 steps with 2000 atoms Performance: 1.644 ns/day, 14.599 hours/ns, 19.027 timesteps/s 23.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.345 | 51.345 | 51.345 | 0.0 | 97.69 Neigh | 0.35929 | 0.35929 | 0.35929 | 0.0 | 0.68 Comm | 0.22499 | 0.22499 | 0.22499 | 0.0 | 0.43 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.57195 | 0.57195 | 0.57195 | 0.0 | 1.09 Other | | 0.05666 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12843 ave 12843 max 12843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75788e+06 ave 1.75788e+06 max 1.75788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757876 Ave neighs/atom = 878.938 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6789.7515 -6789.7515 -6861.621 -6861.621 278.14272 278.14272 83021.973 83021.973 -416.14407 -416.14407 3000 -6850.103 -6850.103 -6916.8281 -6916.8281 258.23309 258.23309 82622.238 82622.238 142.49327 142.49327 Loop time of 47.5665 on 1 procs for 1000 steps with 2000 atoms Performance: 1.816 ns/day, 13.213 hours/ns, 21.023 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.199 | 46.199 | 46.199 | 0.0 | 97.12 Neigh | 0.51035 | 0.51035 | 0.51035 | 0.0 | 1.07 Comm | 0.44219 | 0.44219 | 0.44219 | 0.0 | 0.93 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.34817 | 0.34817 | 0.34817 | 0.0 | 0.73 Other | | 0.06721 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12711 ave 12711 max 12711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7592e+06 ave 1.7592e+06 max 1.7592e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1759200 Ave neighs/atom = 879.6 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6850.103 -6850.103 -6916.8281 -6916.8281 258.23309 258.23309 82622.238 82622.238 142.49327 142.49327 4000 -6831.8474 -6831.8474 -6905.3199 -6905.3199 284.34635 284.34635 82817.265 82817.265 -752.42748 -752.42748 Loop time of 49.4506 on 1 procs for 1000 steps with 2000 atoms Performance: 1.747 ns/day, 13.736 hours/ns, 20.222 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.591 | 48.591 | 48.591 | 0.0 | 98.26 Neigh | 0.14978 | 0.14978 | 0.14978 | 0.0 | 0.30 Comm | 0.34716 | 0.34716 | 0.34716 | 0.0 | 0.70 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.32755 | 0.32755 | 0.32755 | 0.0 | 0.66 Other | | 0.03507 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12693 ave 12693 max 12693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75674e+06 ave 1.75674e+06 max 1.75674e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756744 Ave neighs/atom = 878.372 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6831.8474 -6831.8474 -6905.3199 -6905.3199 284.34635 284.34635 82817.265 82817.265 -752.42748 -752.42748 5000 -6839.5363 -6839.5363 -6910.0778 -6910.0778 273.00279 273.00279 82589.867 82589.867 1760.1913 1760.1913 Loop time of 46.4252 on 1 procs for 1000 steps with 2000 atoms Performance: 1.861 ns/day, 12.896 hours/ns, 21.540 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.409 | 45.409 | 45.409 | 0.0 | 97.81 Neigh | 0.31609 | 0.31609 | 0.31609 | 0.0 | 0.68 Comm | 0.18649 | 0.18649 | 0.18649 | 0.0 | 0.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.46838 | 0.46838 | 0.46838 | 0.0 | 1.01 Other | | 0.04483 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12670 ave 12670 max 12670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75776e+06 ave 1.75776e+06 max 1.75776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757758 Ave neighs/atom = 878.879 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.587253301428, Press = -42.7537634412789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6839.5363 -6839.5363 -6910.0778 -6910.0778 273.00279 273.00279 82589.867 82589.867 1760.1913 1760.1913 6000 -6846.112 -6846.112 -6916.193 -6916.193 271.22049 271.22049 82736.491 82736.491 -686.01816 -686.01816 Loop time of 46.9108 on 1 procs for 1000 steps with 2000 atoms Performance: 1.842 ns/day, 13.031 hours/ns, 21.317 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.937 | 45.937 | 45.937 | 0.0 | 97.92 Neigh | 0.15649 | 0.15649 | 0.15649 | 0.0 | 0.33 Comm | 0.26838 | 0.26838 | 0.26838 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.44131 | 0.44131 | 0.44131 | 0.0 | 0.94 Other | | 0.1075 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12651 ave 12651 max 12651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76047e+06 ave 1.76047e+06 max 1.76047e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1760474 Ave neighs/atom = 880.237 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.160278467858, Press = -13.9542626277588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6846.112 -6846.112 -6916.193 -6916.193 271.22049 271.22049 82736.491 82736.491 -686.01816 -686.01816 7000 -6844.1299 -6844.1299 -6915.6601 -6915.6601 276.8293 276.8293 82631.674 82631.674 715.61067 715.61067 Loop time of 49.0981 on 1 procs for 1000 steps with 2000 atoms Performance: 1.760 ns/day, 13.638 hours/ns, 20.367 timesteps/s 24.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.38 | 48.38 | 48.38 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25374 | 0.25374 | 0.25374 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.41673 | 0.41673 | 0.41673 | 0.0 | 0.85 Other | | 0.04801 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12647 ave 12647 max 12647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75815e+06 ave 1.75815e+06 max 1.75815e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1758150 Ave neighs/atom = 879.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.766482187625, Press = -0.351866111252863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6844.1299 -6844.1299 -6915.6601 -6915.6601 276.8293 276.8293 82631.674 82631.674 715.61067 715.61067 8000 -6846.3576 -6846.3576 -6921.7691 -6921.7691 291.85008 291.85008 82724.751 82724.751 -1312.7566 -1312.7566 Loop time of 49.2117 on 1 procs for 1000 steps with 2000 atoms Performance: 1.756 ns/day, 13.670 hours/ns, 20.320 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.265 | 48.265 | 48.265 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53789 | 0.53789 | 0.53789 | 0.0 | 1.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.39025 | 0.39025 | 0.39025 | 0.0 | 0.79 Other | | 0.01807 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12644 ave 12644 max 12644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75953e+06 ave 1.75953e+06 max 1.75953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1759532 Ave neighs/atom = 879.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.394577435459, Press = -4.98916978135186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6846.3576 -6846.3576 -6921.7691 -6921.7691 291.85008 291.85008 82724.751 82724.751 -1312.7566 -1312.7566 9000 -6856.9932 -6856.9932 -6930.7498 -6930.7498 285.44583 285.44583 82507.541 82507.541 665.08637 665.08637 Loop time of 46.2314 on 1 procs for 1000 steps with 2000 atoms Performance: 1.869 ns/day, 12.842 hours/ns, 21.630 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.252 | 45.252 | 45.252 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41836 | 0.41836 | 0.41836 | 0.0 | 0.90 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.43369 | 0.43369 | 0.43369 | 0.0 | 0.94 Other | | 0.1274 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12658 ave 12658 max 12658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76037e+06 ave 1.76037e+06 max 1.76037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1760368 Ave neighs/atom = 880.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.510866813965, Press = -3.61652297979077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6856.9932 -6856.9932 -6930.7498 -6930.7498 285.44583 285.44583 82507.541 82507.541 665.08637 665.08637 10000 -6860.3595 -6860.3595 -6929.8742 -6929.8742 269.02929 269.02929 82565.93 82565.93 -42.370041 -42.370041 Loop time of 43.6616 on 1 procs for 1000 steps with 2000 atoms Performance: 1.979 ns/day, 12.128 hours/ns, 22.903 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.132 | 43.132 | 43.132 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13683 | 0.13683 | 0.13683 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.34277 | 0.34277 | 0.34277 | 0.0 | 0.79 Other | | 0.04967 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12663 ave 12663 max 12663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76516e+06 ave 1.76516e+06 max 1.76516e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765158 Ave neighs/atom = 882.579 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.968020335375, Press = 0.895583397512874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6860.3595 -6860.3595 -6929.8742 -6929.8742 269.02929 269.02929 82565.93 82565.93 -42.370041 -42.370041 11000 -6853.78 -6853.78 -6925.1995 -6925.1995 276.4012 276.4012 82638.188 82638.188 -480.72144 -480.72144 Loop time of 49.9098 on 1 procs for 1000 steps with 2000 atoms Performance: 1.731 ns/day, 13.864 hours/ns, 20.036 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.156 | 49.156 | 49.156 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30839 | 0.30839 | 0.30839 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.39724 | 0.39724 | 0.39724 | 0.0 | 0.80 Other | | 0.04786 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12661 ave 12661 max 12661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76528e+06 ave 1.76528e+06 max 1.76528e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765282 Ave neighs/atom = 882.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.615196279062, Press = -3.2777025294211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6853.78 -6853.78 -6925.1995 -6925.1995 276.4012 276.4012 82638.188 82638.188 -480.72144 -480.72144 12000 -6859.2593 -6859.2593 -6929.5853 -6929.5853 272.16881 272.16881 82549.102 82549.102 274.64661 274.64661 Loop time of 46.1779 on 1 procs for 1000 steps with 2000 atoms Performance: 1.871 ns/day, 12.827 hours/ns, 21.655 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.461 | 45.461 | 45.461 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22726 | 0.22726 | 0.22726 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.41292 | 0.41292 | 0.41292 | 0.0 | 0.89 Other | | 0.0771 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12642 ave 12642 max 12642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7618e+06 ave 1.7618e+06 max 1.7618e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1761800 Ave neighs/atom = 880.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.576518444677, Press = 0.934228180004245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6859.2593 -6859.2593 -6929.5853 -6929.5853 272.16881 272.16881 82549.102 82549.102 274.64661 274.64661 13000 -6855.4336 -6855.4336 -6924.3159 -6924.3159 266.58181 266.58181 82597.654 82597.654 83.185732 83.185732 Loop time of 41.5211 on 1 procs for 1000 steps with 2000 atoms Performance: 2.081 ns/day, 11.534 hours/ns, 24.084 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.863 | 40.863 | 40.863 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34638 | 0.34638 | 0.34638 | 0.0 | 0.83 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28559 | 0.28559 | 0.28559 | 0.0 | 0.69 Other | | 0.02615 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12670 ave 12670 max 12670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76488e+06 ave 1.76488e+06 max 1.76488e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764878 Ave neighs/atom = 882.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.183625232123, Press = -1.77581685275216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6855.4336 -6855.4336 -6924.3159 -6924.3159 266.58181 266.58181 82597.654 82597.654 83.185732 83.185732 14000 -6858.6102 -6858.6102 -6927.9003 -6927.9003 268.15981 268.15981 82562.404 82562.404 242.13113 242.13113 Loop time of 40.1476 on 1 procs for 1000 steps with 2000 atoms Performance: 2.152 ns/day, 11.152 hours/ns, 24.908 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.592 | 39.592 | 39.592 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19667 | 0.19667 | 0.19667 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.34168 | 0.34168 | 0.34168 | 0.0 | 0.85 Other | | 0.0168 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12649 ave 12649 max 12649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76367e+06 ave 1.76367e+06 max 1.76367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763666 Ave neighs/atom = 881.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.052950024472, Press = -1.53507642586582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6858.6102 -6858.6102 -6927.9003 -6927.9003 268.15981 268.15981 82562.404 82562.404 242.13113 242.13113 15000 -6855.8334 -6855.8334 -6924.5783 -6924.5783 266.04977 266.04977 82589.191 82589.191 220.5097 220.5097 Loop time of 39.3546 on 1 procs for 1000 steps with 2000 atoms Performance: 2.195 ns/day, 10.932 hours/ns, 25.410 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.689 | 38.689 | 38.689 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28812 | 0.28812 | 0.28812 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.33054 | 0.33054 | 0.33054 | 0.0 | 0.84 Other | | 0.04729 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12667 ave 12667 max 12667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76428e+06 ave 1.76428e+06 max 1.76428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764278 Ave neighs/atom = 882.139 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.997273965057, Press = -1.48499732269465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6855.8334 -6855.8334 -6924.5783 -6924.5783 266.04977 266.04977 82589.191 82589.191 220.5097 220.5097 16000 -6854.6167 -6854.6167 -6926.0211 -6926.0211 276.34232 276.34232 82568.792 82568.792 358.57297 358.57297 Loop time of 39.8173 on 1 procs for 1000 steps with 2000 atoms Performance: 2.170 ns/day, 11.060 hours/ns, 25.115 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.104 | 39.104 | 39.104 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19915 | 0.19915 | 0.19915 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45611 | 0.45611 | 0.45611 | 0.0 | 1.15 Other | | 0.05784 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12652 ave 12652 max 12652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76327e+06 ave 1.76327e+06 max 1.76327e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763270 Ave neighs/atom = 881.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.142789037696, Press = -2.51372553000673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6854.6167 -6854.6167 -6926.0211 -6926.0211 276.34232 276.34232 82568.792 82568.792 358.57297 358.57297 17000 -6856.9848 -6856.9848 -6927.1127 -6927.1127 271.40204 271.40204 82558.95 82558.95 373.77714 373.77714 Loop time of 38.8532 on 1 procs for 1000 steps with 2000 atoms Performance: 2.224 ns/day, 10.793 hours/ns, 25.738 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.466 | 38.466 | 38.466 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13765 | 0.13765 | 0.13765 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23111 | 0.23111 | 0.23111 | 0.0 | 0.59 Other | | 0.01795 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12667 ave 12667 max 12667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7648e+06 ave 1.7648e+06 max 1.7648e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764798 Ave neighs/atom = 882.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.182814719859, Press = 1.18803594336572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6856.9848 -6856.9848 -6927.1127 -6927.1127 271.40204 271.40204 82558.95 82558.95 373.77714 373.77714 18000 -6856.7616 -6856.7616 -6928.2251 -6928.2251 276.57111 276.57111 82574.692 82574.692 177.32876 177.32876 Loop time of 39.3319 on 1 procs for 1000 steps with 2000 atoms Performance: 2.197 ns/day, 10.926 hours/ns, 25.425 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.631 | 38.631 | 38.631 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35154 | 0.35154 | 0.35154 | 0.0 | 0.89 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26175 | 0.26175 | 0.26175 | 0.0 | 0.67 Other | | 0.0876 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12653 ave 12653 max 12653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76386e+06 ave 1.76386e+06 max 1.76386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763862 Ave neighs/atom = 881.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.136167055094, Press = -1.40766358955426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6856.7616 -6856.7616 -6928.2251 -6928.2251 276.57111 276.57111 82574.692 82574.692 177.32876 177.32876 19000 -6858.923 -6858.923 -6928.4553 -6928.4553 269.09744 269.09744 82606.61 82606.61 -394.33302 -394.33302 Loop time of 37.3063 on 1 procs for 1000 steps with 2000 atoms Performance: 2.316 ns/day, 10.363 hours/ns, 26.805 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.557 | 36.557 | 36.557 | 0.0 | 97.99 Neigh | 0.12251 | 0.12251 | 0.12251 | 0.0 | 0.33 Comm | 0.21738 | 0.21738 | 0.21738 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.36233 | 0.36233 | 0.36233 | 0.0 | 0.97 Other | | 0.04698 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12658 ave 12658 max 12658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76419e+06 ave 1.76419e+06 max 1.76419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764190 Ave neighs/atom = 882.095 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.052586797181, Press = -0.50772671174071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6858.923 -6858.923 -6928.4553 -6928.4553 269.09744 269.09744 82606.61 82606.61 -394.33302 -394.33302 20000 -6855.758 -6855.758 -6926.1795 -6926.1795 272.53851 272.53851 82644.78 82644.78 -631.00423 -631.00423 Loop time of 36.0532 on 1 procs for 1000 steps with 2000 atoms Performance: 2.396 ns/day, 10.015 hours/ns, 27.737 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.539 | 35.539 | 35.539 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19633 | 0.19633 | 0.19633 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30103 | 0.30103 | 0.30103 | 0.0 | 0.83 Other | | 0.01664 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12669 ave 12669 max 12669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76359e+06 ave 1.76359e+06 max 1.76359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763594 Ave neighs/atom = 881.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.967146041569, Press = -0.603150158799257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6855.758 -6855.758 -6926.1795 -6926.1795 272.53851 272.53851 82644.78 82644.78 -631.00423 -631.00423 21000 -6855.5667 -6855.5667 -6926.3918 -6926.3918 274.10045 274.10045 82557.626 82557.626 484.64676 484.64676 Loop time of 35.1193 on 1 procs for 1000 steps with 2000 atoms Performance: 2.460 ns/day, 9.755 hours/ns, 28.474 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.496 | 34.496 | 34.496 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2163 | 0.2163 | 0.2163 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.35049 | 0.35049 | 0.35049 | 0.0 | 1.00 Other | | 0.05699 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12655 ave 12655 max 12655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76257e+06 ave 1.76257e+06 max 1.76257e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762568 Ave neighs/atom = 881.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.008544158725, Press = -2.30281101569586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6855.5667 -6855.5667 -6926.3918 -6926.3918 274.10045 274.10045 82557.626 82557.626 484.64676 484.64676 22000 -6856.5879 -6856.5879 -6925.9178 -6925.9178 268.31386 268.31386 82575.758 82575.758 291.5811 291.5811 Loop time of 36.2676 on 1 procs for 1000 steps with 2000 atoms Performance: 2.382 ns/day, 10.074 hours/ns, 27.573 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.682 | 35.682 | 35.682 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33733 | 0.33733 | 0.33733 | 0.0 | 0.93 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21151 | 0.21151 | 0.21151 | 0.0 | 0.58 Other | | 0.03681 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12662 ave 12662 max 12662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76478e+06 ave 1.76478e+06 max 1.76478e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764784 Ave neighs/atom = 882.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.998436893014, Press = 0.340592839697769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6856.5879 -6856.5879 -6925.9178 -6925.9178 268.31386 268.31386 82575.758 82575.758 291.5811 291.5811 23000 -6855.9156 -6855.9156 -6927.1963 -6927.1963 275.86374 275.86374 82673.385 82673.385 -951.02108 -951.02108 Loop time of 39.7952 on 1 procs for 1000 steps with 2000 atoms Performance: 2.171 ns/day, 11.054 hours/ns, 25.129 timesteps/s 29.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.107 | 39.107 | 39.107 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25833 | 0.25833 | 0.25833 | 0.0 | 0.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.39245 | 0.39245 | 0.39245 | 0.0 | 0.99 Other | | 0.03748 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12674 ave 12674 max 12674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76469e+06 ave 1.76469e+06 max 1.76469e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764694 Ave neighs/atom = 882.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.114745575061, Press = -1.62851115111743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6855.9156 -6855.9156 -6927.1963 -6927.1963 275.86374 275.86374 82673.385 82673.385 -951.02108 -951.02108 24000 -6857.1011 -6857.1011 -6928.0037 -6928.0037 274.40036 274.40036 82574.443 82574.443 161.37175 161.37175 Loop time of 37.8909 on 1 procs for 1000 steps with 2000 atoms Performance: 2.280 ns/day, 10.525 hours/ns, 26.392 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.204 | 37.204 | 37.204 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38735 | 0.38735 | 0.38735 | 0.0 | 1.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26225 | 0.26225 | 0.26225 | 0.0 | 0.69 Other | | 0.03696 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12653 ave 12653 max 12653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76195e+06 ave 1.76195e+06 max 1.76195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1761954 Ave neighs/atom = 880.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.147334353773, Press = 0.00149439870009005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6857.1011 -6857.1011 -6928.0037 -6928.0037 274.40036 274.40036 82574.443 82574.443 161.37175 161.37175 25000 -6855.6495 -6855.6495 -6926.7393 -6926.7393 275.12477 275.12477 82653.724 82653.724 -798.93677 -798.93677 Loop time of 37.4156 on 1 procs for 1000 steps with 2000 atoms Performance: 2.309 ns/day, 10.393 hours/ns, 26.727 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.975 | 36.975 | 36.975 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19393 | 0.19393 | 0.19393 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22977 | 0.22977 | 0.22977 | 0.0 | 0.61 Other | | 0.01672 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12632 ave 12632 max 12632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76395e+06 ave 1.76395e+06 max 1.76395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763952 Ave neighs/atom = 881.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.167287935519, Press = -0.930426803698724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6855.6495 -6855.6495 -6926.7393 -6926.7393 275.12477 275.12477 82653.724 82653.724 -798.93677 -798.93677 26000 -6856.3244 -6856.3244 -6928.2731 -6928.2731 278.4489 278.4489 82545.813 82545.813 551.70871 551.70871 Loop time of 38.5928 on 1 procs for 1000 steps with 2000 atoms Performance: 2.239 ns/day, 10.720 hours/ns, 25.912 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.097 | 38.097 | 38.097 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23832 | 0.23832 | 0.23832 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22022 | 0.22022 | 0.22022 | 0.0 | 0.57 Other | | 0.03756 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12677 ave 12677 max 12677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76309e+06 ave 1.76309e+06 max 1.76309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763086 Ave neighs/atom = 881.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.112365660318, Press = -0.811199456236433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6856.3244 -6856.3244 -6928.2731 -6928.2731 278.4489 278.4489 82545.813 82545.813 551.70871 551.70871 27000 -6854.776 -6854.776 -6926.5017 -6926.5017 277.58595 277.58595 82613.617 82613.617 -291.42261 -291.42261 Loop time of 40.7004 on 1 procs for 1000 steps with 2000 atoms Performance: 2.123 ns/day, 11.306 hours/ns, 24.570 timesteps/s 29.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.019 | 40.019 | 40.019 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3305 | 0.3305 | 0.3305 | 0.0 | 0.81 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22437 | 0.22437 | 0.22437 | 0.0 | 0.55 Other | | 0.1263 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12665 ave 12665 max 12665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76461e+06 ave 1.76461e+06 max 1.76461e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764610 Ave neighs/atom = 882.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.094420071855, Press = 0.727746549036241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -6854.776 -6854.776 -6926.5017 -6926.5017 277.58595 277.58595 82613.617 82613.617 -291.42261 -291.42261 28000 -6854.7581 -6854.7581 -6928.2327 -6928.2327 284.35426 284.35426 82561.483 82561.483 282.38204 282.38204 Loop time of 43.3496 on 1 procs for 1000 steps with 2000 atoms Performance: 1.993 ns/day, 12.042 hours/ns, 23.068 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.584 | 42.584 | 42.584 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27459 | 0.27459 | 0.27459 | 0.0 | 0.63 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.33319 | 0.33319 | 0.33319 | 0.0 | 0.77 Other | | 0.1576 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12640 ave 12640 max 12640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7634e+06 ave 1.7634e+06 max 1.7634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763398 Ave neighs/atom = 881.699 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.042060103089, Press = -0.575416223347655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -6854.7581 -6854.7581 -6928.2327 -6928.2327 284.35426 284.35426 82561.483 82561.483 282.38204 282.38204 29000 -6857.0504 -6857.0504 -6928.0036 -6928.0036 274.59594 274.59594 82601.525 82601.525 -176.15177 -176.15177 Loop time of 41.5415 on 1 procs for 1000 steps with 2000 atoms Performance: 2.080 ns/day, 11.539 hours/ns, 24.072 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.862 | 40.862 | 40.862 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3306 | 0.3306 | 0.3306 | 0.0 | 0.80 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.30162 | 0.30162 | 0.30162 | 0.0 | 0.73 Other | | 0.04734 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12678 ave 12678 max 12678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76479e+06 ave 1.76479e+06 max 1.76479e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764792 Ave neighs/atom = 882.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.034297460459, Press = 0.166934446957268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -6857.0504 -6857.0504 -6928.0036 -6928.0036 274.59594 274.59594 82601.525 82601.525 -176.15177 -176.15177 30000 -6855.6554 -6855.6554 -6927.2599 -6927.2599 277.11689 277.11689 82484.337 82484.337 1381.6029 1381.6029 Loop time of 40.3496 on 1 procs for 1000 steps with 2000 atoms Performance: 2.141 ns/day, 11.208 hours/ns, 24.783 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.334 | 39.334 | 39.334 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48774 | 0.48774 | 0.48774 | 0.0 | 1.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.39046 | 0.39046 | 0.39046 | 0.0 | 0.97 Other | | 0.1372 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12672 ave 12672 max 12672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76367e+06 ave 1.76367e+06 max 1.76367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763666 Ave neighs/atom = 881.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.150066206827, Press = -0.911779108658985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -6855.6554 -6855.6554 -6927.2599 -6927.2599 277.11689 277.11689 82484.337 82484.337 1381.6029 1381.6029 31000 -6853.0238 -6853.0238 -6924.7133 -6924.7133 277.44554 277.44554 82624.031 82624.031 -156.09062 -156.09062 Loop time of 38.8015 on 1 procs for 1000 steps with 2000 atoms Performance: 2.227 ns/day, 10.778 hours/ns, 25.772 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.124 | 38.124 | 38.124 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16615 | 0.16615 | 0.16615 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.45358 | 0.45358 | 0.45358 | 0.0 | 1.17 Other | | 0.05773 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12653 ave 12653 max 12653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7658e+06 ave 1.7658e+06 max 1.7658e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765798 Ave neighs/atom = 882.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.101324552111, Press = -0.47979781346439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -6853.0238 -6853.0238 -6924.7133 -6924.7133 277.44554 277.44554 82624.031 82624.031 -156.09062 -156.09062 32000 -6857.3295 -6857.3295 -6927.4516 -6927.4516 271.37999 271.37999 82630.503 82630.503 -478.18965 -478.18965 Loop time of 36.8944 on 1 procs for 1000 steps with 2000 atoms Performance: 2.342 ns/day, 10.248 hours/ns, 27.104 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.213 | 36.213 | 36.213 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21186 | 0.21186 | 0.21186 | 0.0 | 0.57 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.34235 | 0.34235 | 0.34235 | 0.0 | 0.93 Other | | 0.1276 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12663 ave 12663 max 12663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76317e+06 ave 1.76317e+06 max 1.76317e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763172 Ave neighs/atom = 881.586 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.12854889973, Press = -0.83239663410944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -6857.3295 -6857.3295 -6927.4516 -6927.4516 271.37999 271.37999 82630.503 82630.503 -478.18965 -478.18965 33000 -6853.8812 -6853.8812 -6925.479 -6925.479 277.09073 277.09073 82594.141 82594.141 128.02809 128.02809 Loop time of 35.2996 on 1 procs for 1000 steps with 2000 atoms Performance: 2.448 ns/day, 9.805 hours/ns, 28.329 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.758 | 34.758 | 34.758 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27019 | 0.27019 | 0.27019 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21342 | 0.21342 | 0.21342 | 0.0 | 0.60 Other | | 0.05752 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12662 ave 12662 max 12662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76284e+06 ave 1.76284e+06 max 1.76284e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762844 Ave neighs/atom = 881.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.165953083514, Press = -0.0739740564741808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -6853.8812 -6853.8812 -6925.479 -6925.479 277.09073 277.09073 82594.141 82594.141 128.02809 128.02809 34000 -6857.5145 -6857.5145 -6929.0671 -6929.0671 276.91607 276.91607 82548.901 82548.901 307.93051 307.93051 Loop time of 35.2445 on 1 procs for 1000 steps with 2000 atoms Performance: 2.451 ns/day, 9.790 hours/ns, 28.373 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.759 | 34.759 | 34.759 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21741 | 0.21741 | 0.21741 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23108 | 0.23108 | 0.23108 | 0.0 | 0.66 Other | | 0.03712 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12657 ave 12657 max 12657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76376e+06 ave 1.76376e+06 max 1.76376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763762 Ave neighs/atom = 881.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.138093438655, Press = -0.7557819204547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -6857.5145 -6857.5145 -6929.0671 -6929.0671 276.91607 276.91607 82548.901 82548.901 307.93051 307.93051 35000 -6852.9449 -6852.9449 -6924.581 -6924.581 277.23916 277.23916 82584.468 82584.468 404.12318 404.12318 Loop time of 34.2955 on 1 procs for 1000 steps with 2000 atoms Performance: 2.519 ns/day, 9.527 hours/ns, 29.158 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.749 | 33.749 | 33.749 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21724 | 0.21724 | 0.21724 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25134 | 0.25134 | 0.25134 | 0.0 | 0.73 Other | | 0.07765 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12677 ave 12677 max 12677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76447e+06 ave 1.76447e+06 max 1.76447e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764472 Ave neighs/atom = 882.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.17567655829, Press = 0.087324018059626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -6852.9449 -6852.9449 -6924.581 -6924.581 277.23916 277.23916 82584.468 82584.468 404.12318 404.12318 36000 -6856.6954 -6856.6954 -6927.059 -6927.059 272.31436 272.31436 82708.268 82708.268 -1579.4719 -1579.4719 Loop time of 31.1109 on 1 procs for 1000 steps with 2000 atoms Performance: 2.777 ns/day, 8.642 hours/ns, 32.143 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.658 | 30.658 | 30.658 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11589 | 0.11589 | 0.11589 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27941 | 0.27941 | 0.27941 | 0.0 | 0.90 Other | | 0.05726 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12662 ave 12662 max 12662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76355e+06 ave 1.76355e+06 max 1.76355e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763550 Ave neighs/atom = 881.775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.123410156675, Press = -0.818767288215011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -6856.6954 -6856.6954 -6927.059 -6927.059 272.31436 272.31436 82708.268 82708.268 -1579.4719 -1579.4719 37000 -6853.9282 -6853.9282 -6926.158 -6926.158 279.53688 279.53688 82556.301 82556.301 573.10504 573.10504 Loop time of 30.3039 on 1 procs for 1000 steps with 2000 atoms Performance: 2.851 ns/day, 8.418 hours/ns, 32.999 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.777 | 29.777 | 29.777 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17784 | 0.17784 | 0.17784 | 0.0 | 0.59 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.33149 | 0.33149 | 0.33149 | 0.0 | 1.09 Other | | 0.0175 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12630 ave 12630 max 12630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76205e+06 ave 1.76205e+06 max 1.76205e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762052 Ave neighs/atom = 881.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.155670008409, Press = -0.216939516355264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -6853.9282 -6853.9282 -6926.158 -6926.158 279.53688 279.53688 82556.301 82556.301 573.10504 573.10504 38000 -6856.4435 -6856.4435 -6926.5883 -6926.5883 271.46762 271.46762 82583.53 82583.53 230.40773 230.40773 Loop time of 29.7387 on 1 procs for 1000 steps with 2000 atoms Performance: 2.905 ns/day, 8.261 hours/ns, 33.626 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.318 | 29.318 | 29.318 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1607 | 0.1607 | 0.1607 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22214 | 0.22214 | 0.22214 | 0.0 | 0.75 Other | | 0.03773 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12663 ave 12663 max 12663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76504e+06 ave 1.76504e+06 max 1.76504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765044 Ave neighs/atom = 882.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.130811870944, Press = -0.818675177863285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -6856.4435 -6856.4435 -6926.5883 -6926.5883 271.46762 271.46762 82583.53 82583.53 230.40773 230.40773 39000 -6858.6458 -6858.6458 -6928.8177 -6928.8177 271.57241 271.57241 82617.776 82617.776 -592.47586 -592.47586 Loop time of 30.5905 on 1 procs for 1000 steps with 2000 atoms Performance: 2.824 ns/day, 8.497 hours/ns, 32.690 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.981 | 29.981 | 29.981 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25832 | 0.25832 | 0.25832 | 0.0 | 0.84 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29349 | 0.29349 | 0.29349 | 0.0 | 0.96 Other | | 0.05744 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12663 ave 12663 max 12663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76353e+06 ave 1.76353e+06 max 1.76353e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763532 Ave neighs/atom = 881.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.097881002395, Press = 0.024259213653837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -6858.6458 -6858.6458 -6928.8177 -6928.8177 271.57241 271.57241 82617.776 82617.776 -592.47586 -592.47586 40000 -6856.2564 -6856.2564 -6926.5691 -6926.5691 272.11747 272.11747 82552.341 82552.341 532.46932 532.46932 Loop time of 26.8786 on 1 procs for 1000 steps with 2000 atoms Performance: 3.214 ns/day, 7.466 hours/ns, 37.204 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.435 | 26.435 | 26.435 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13615 | 0.13615 | 0.13615 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27077 | 0.27077 | 0.27077 | 0.0 | 1.01 Other | | 0.03694 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12676 ave 12676 max 12676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76356e+06 ave 1.76356e+06 max 1.76356e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763558 Ave neighs/atom = 881.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.964579105029, Press = -0.795228542445361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -6856.2564 -6856.2564 -6926.5691 -6926.5691 272.11747 272.11747 82552.341 82552.341 532.46932 532.46932 41000 -6856.867 -6856.867 -6927.9947 -6927.9947 275.27149 275.27149 82619.4 82619.4 -365.68238 -365.68238 Loop time of 26.7949 on 1 procs for 1000 steps with 2000 atoms Performance: 3.224 ns/day, 7.443 hours/ns, 37.321 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.417 | 26.417 | 26.417 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17667 | 0.17667 | 0.17667 | 0.0 | 0.66 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.1538 | 0.1538 | 0.1538 | 0.0 | 0.57 Other | | 0.04705 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12661 ave 12661 max 12661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76483e+06 ave 1.76483e+06 max 1.76483e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764826 Ave neighs/atom = 882.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.934369626366, Press = -0.585414221314458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -6856.867 -6856.867 -6927.9947 -6927.9947 275.27149 275.27149 82619.4 82619.4 -365.68238 -365.68238 42000 -6855.1463 -6855.1463 -6926.2206 -6926.2206 275.06507 275.06507 82544.04 82544.04 673.58684 673.58684 Loop time of 26.7776 on 1 procs for 1000 steps with 2000 atoms Performance: 3.227 ns/day, 7.438 hours/ns, 37.345 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.293 | 26.293 | 26.293 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19585 | 0.19585 | 0.19585 | 0.0 | 0.73 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25091 | 0.25091 | 0.25091 | 0.0 | 0.94 Other | | 0.03746 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12661 ave 12661 max 12661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76328e+06 ave 1.76328e+06 max 1.76328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763282 Ave neighs/atom = 881.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.836641776204, Press = -0.394901951005206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -6855.1463 -6855.1463 -6926.2206 -6926.2206 275.06507 275.06507 82544.04 82544.04 673.58684 673.58684 43000 -6859.3636 -6859.3636 -6929.5496 -6929.5496 271.62704 271.62704 82637.213 82637.213 -954.60547 -954.60547 Loop time of 25.3008 on 1 procs for 1000 steps with 2000 atoms Performance: 3.415 ns/day, 7.028 hours/ns, 39.524 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.916 | 24.916 | 24.916 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15679 | 0.15679 | 0.15679 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19112 | 0.19112 | 0.19112 | 0.0 | 0.76 Other | | 0.03712 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12676 ave 12676 max 12676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76537e+06 ave 1.76537e+06 max 1.76537e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765372 Ave neighs/atom = 882.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.811098613905, Press = -0.613686483149883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -6859.3636 -6859.3636 -6929.5496 -6929.5496 271.62704 271.62704 82637.213 82637.213 -954.60547 -954.60547 44000 -6858.5318 -6858.5318 -6928.517 -6928.517 270.85003 270.85003 82572.769 82572.769 87.110853 87.110853 Loop time of 24.9413 on 1 procs for 1000 steps with 2000 atoms Performance: 3.464 ns/day, 6.928 hours/ns, 40.094 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.381 | 24.381 | 24.381 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24233 | 0.24233 | 0.24233 | 0.0 | 0.97 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.28148 | 0.28148 | 0.28148 | 0.0 | 1.13 Other | | 0.03694 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12657 ave 12657 max 12657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76365e+06 ave 1.76365e+06 max 1.76365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763652 Ave neighs/atom = 881.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.787868958923, Press = -0.356478621683512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -6858.5318 -6858.5318 -6928.517 -6928.517 270.85003 270.85003 82572.769 82572.769 87.110853 87.110853 45000 -6856.5133 -6856.5133 -6926.4475 -6926.4475 270.65281 270.65281 82515.628 82515.628 1066.7801 1066.7801 Loop time of 24.7844 on 1 procs for 1000 steps with 2000 atoms Performance: 3.486 ns/day, 6.885 hours/ns, 40.348 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.26 | 24.26 | 24.26 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16719 | 0.16719 | 0.16719 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31325 | 0.31325 | 0.31325 | 0.0 | 1.26 Other | | 0.04345 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12665 ave 12665 max 12665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76415e+06 ave 1.76415e+06 max 1.76415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764154 Ave neighs/atom = 882.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.792846484582, Press = 0.0513197413713125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -6856.5133 -6856.5133 -6926.4475 -6926.4475 270.65281 270.65281 82515.628 82515.628 1066.7801 1066.7801 46000 -6857.1373 -6857.1373 -6928.2101 -6928.2101 275.05931 275.05931 82629.983 82629.983 -565.7416 -565.7416 Loop time of 26.5603 on 1 procs for 1000 steps with 2000 atoms Performance: 3.253 ns/day, 7.378 hours/ns, 37.650 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.229 | 26.229 | 26.229 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18035 | 0.18035 | 0.18035 | 0.0 | 0.68 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13297 | 0.13297 | 0.13297 | 0.0 | 0.50 Other | | 0.01772 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12668 ave 12668 max 12668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76562e+06 ave 1.76562e+06 max 1.76562e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765618 Ave neighs/atom = 882.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.740976323006, Press = -0.387345817928597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -6857.1373 -6857.1373 -6928.2101 -6928.2101 275.05931 275.05931 82629.983 82629.983 -565.7416 -565.7416 47000 -6856.4565 -6856.4565 -6926.5806 -6926.5806 271.3874 271.3874 82584.011 82584.011 178.62799 178.62799 Loop time of 24.6529 on 1 procs for 1000 steps with 2000 atoms Performance: 3.505 ns/day, 6.848 hours/ns, 40.563 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.252 | 24.252 | 24.252 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1194 | 0.1194 | 0.1194 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19451 | 0.19451 | 0.19451 | 0.0 | 0.79 Other | | 0.08719 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12638 ave 12638 max 12638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76323e+06 ave 1.76323e+06 max 1.76323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763228 Ave neighs/atom = 881.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.712126053765, Press = -0.479347605404409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -6856.4565 -6856.4565 -6926.5806 -6926.5806 271.3874 271.3874 82584.011 82584.011 178.62799 178.62799 48000 -6859.4714 -6859.4714 -6928.6675 -6928.6675 267.79605 267.79605 82537.25 82537.25 564.14087 564.14087 Loop time of 31.7539 on 1 procs for 1000 steps with 2000 atoms Performance: 2.721 ns/day, 8.821 hours/ns, 31.492 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.273 | 31.273 | 31.273 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20527 | 0.20527 | 0.20527 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23678 | 0.23678 | 0.23678 | 0.0 | 0.75 Other | | 0.03909 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12666 ave 12666 max 12666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76394e+06 ave 1.76394e+06 max 1.76394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763938 Ave neighs/atom = 881.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.65030266637, Press = -0.231310152955336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -6859.4714 -6859.4714 -6928.6675 -6928.6675 267.79605 267.79605 82537.25 82537.25 564.14087 564.14087 49000 -6856.7449 -6856.7449 -6927.5842 -6927.5842 274.15521 274.15521 82650.256 82650.256 -822.07585 -822.07585 Loop time of 30.7025 on 1 procs for 1000 steps with 2000 atoms Performance: 2.814 ns/day, 8.528 hours/ns, 32.571 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.246 | 30.246 | 30.246 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1424 | 0.1424 | 0.1424 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.275 | 0.275 | 0.275 | 0.0 | 0.90 Other | | 0.03861 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12692 ave 12692 max 12692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76519e+06 ave 1.76519e+06 max 1.76519e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765194 Ave neighs/atom = 882.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.663474031805, Press = -0.206491974929684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -6856.7449 -6856.7449 -6927.5842 -6927.5842 274.15521 274.15521 82650.256 82650.256 -822.07585 -822.07585 50000 -6852.9074 -6852.9074 -6925.905 -6925.905 282.50837 282.50837 82504.926 82504.926 1279.3725 1279.3725 Loop time of 29.2184 on 1 procs for 1000 steps with 2000 atoms Performance: 2.957 ns/day, 8.116 hours/ns, 34.225 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.715 | 28.715 | 28.715 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20047 | 0.20047 | 0.20047 | 0.0 | 0.69 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24513 | 0.24513 | 0.24513 | 0.0 | 0.84 Other | | 0.0581 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12649 ave 12649 max 12649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7627e+06 ave 1.7627e+06 max 1.7627e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762700 Ave neighs/atom = 881.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.695786591667, Press = -0.659509002565055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -6852.9074 -6852.9074 -6925.905 -6925.905 282.50837 282.50837 82504.926 82504.926 1279.3725 1279.3725 51000 -6856.8203 -6856.8203 -6926.6301 -6926.6301 270.17105 270.17105 82637.301 82637.301 -600.01345 -600.01345 Loop time of 29.4768 on 1 procs for 1000 steps with 2000 atoms Performance: 2.931 ns/day, 8.188 hours/ns, 33.925 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.909 | 28.909 | 28.909 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21087 | 0.21087 | 0.21087 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3391 | 0.3391 | 0.3391 | 0.0 | 1.15 Other | | 0.0181 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12677 ave 12677 max 12677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76556e+06 ave 1.76556e+06 max 1.76556e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765556 Ave neighs/atom = 882.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.697929894432, Press = -0.118363520273275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -6856.8203 -6856.8203 -6926.6301 -6926.6301 270.17105 270.17105 82637.301 82637.301 -600.01345 -600.01345 52000 -6859.5931 -6859.5931 -6928.5296 -6928.5296 266.7913 266.7913 82600.878 82600.878 -279.11346 -279.11346 Loop time of 29.2438 on 1 procs for 1000 steps with 2000 atoms Performance: 2.954 ns/day, 8.123 hours/ns, 34.195 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.816 | 28.816 | 28.816 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16352 | 0.16352 | 0.16352 | 0.0 | 0.56 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.24641 | 0.24641 | 0.24641 | 0.0 | 0.84 Other | | 0.01788 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12651 ave 12651 max 12651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76302e+06 ave 1.76302e+06 max 1.76302e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763022 Ave neighs/atom = 881.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.691357846924, Press = -0.424328141959143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -6859.5931 -6859.5931 -6928.5296 -6928.5296 266.7913 266.7913 82600.878 82600.878 -279.11346 -279.11346 53000 -6858.1186 -6858.1186 -6927.2582 -6927.2582 267.57724 267.57724 82603.93 82603.93 -123.40669 -123.40669 Loop time of 27.493 on 1 procs for 1000 steps with 2000 atoms Performance: 3.143 ns/day, 7.637 hours/ns, 36.373 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.018 | 27.018 | 27.018 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17944 | 0.17944 | 0.17944 | 0.0 | 0.65 Output | 0.024741 | 0.024741 | 0.024741 | 0.0 | 0.09 Modify | 0.22303 | 0.22303 | 0.22303 | 0.0 | 0.81 Other | | 0.04799 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12665 ave 12665 max 12665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76364e+06 ave 1.76364e+06 max 1.76364e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763638 Ave neighs/atom = 881.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.677694481192, Press = 0.000663455064822468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -6858.1186 -6858.1186 -6927.2582 -6927.2582 267.57724 267.57724 82603.93 82603.93 -123.40669 -123.40669 54000 -6855.8752 -6855.8752 -6926.9661 -6926.9661 275.12919 275.12919 82616.244 82616.244 -330.6999 -330.6999 Loop time of 27.888 on 1 procs for 1000 steps with 2000 atoms Performance: 3.098 ns/day, 7.747 hours/ns, 35.858 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.484 | 27.484 | 27.484 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17102 | 0.17102 | 0.17102 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19417 | 0.19417 | 0.19417 | 0.0 | 0.70 Other | | 0.0384 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12669 ave 12669 max 12669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7639e+06 ave 1.7639e+06 max 1.7639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763896 Ave neighs/atom = 881.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.685112442875, Press = -0.542956519134932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -6855.8752 -6855.8752 -6926.9661 -6926.9661 275.12919 275.12919 82616.244 82616.244 -330.6999 -330.6999 55000 -6857.9404 -6857.9404 -6927.6846 -6927.6846 269.91718 269.91718 82518.824 82518.824 854.86715 854.86715 Loop time of 26.5658 on 1 procs for 1000 steps with 2000 atoms Performance: 3.252 ns/day, 7.379 hours/ns, 37.642 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.083 | 26.083 | 26.083 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19997 | 0.19997 | 0.19997 | 0.0 | 0.75 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26436 | 0.26436 | 0.26436 | 0.0 | 1.00 Other | | 0.01801 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12645 ave 12645 max 12645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76351e+06 ave 1.76351e+06 max 1.76351e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763512 Ave neighs/atom = 881.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.620249058291, Press = -0.119162353997462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -6857.9404 -6857.9404 -6927.6846 -6927.6846 269.91718 269.91718 82518.824 82518.824 854.86715 854.86715 56000 -6856.0147 -6856.0147 -6927.2198 -6927.2198 275.57129 275.57129 82606.106 82606.106 -156.7148 -156.7148 Loop time of 25.1668 on 1 procs for 1000 steps with 2000 atoms Performance: 3.433 ns/day, 6.991 hours/ns, 39.735 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.816 | 24.816 | 24.816 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11972 | 0.11972 | 0.11972 | 0.0 | 0.48 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19324 | 0.19324 | 0.19324 | 0.0 | 0.77 Other | | 0.03789 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12667 ave 12667 max 12667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7654e+06 ave 1.7654e+06 max 1.7654e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765404 Ave neighs/atom = 882.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.585364063513, Press = -0.223688308777403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -6856.0147 -6856.0147 -6927.2198 -6927.2198 275.57129 275.57129 82606.106 82606.106 -156.7148 -156.7148 57000 -6858.7719 -6858.7719 -6928.6857 -6928.6857 270.57368 270.57368 82725.186 82725.186 -1843.6813 -1843.6813 Loop time of 25.1728 on 1 procs for 1000 steps with 2000 atoms Performance: 3.432 ns/day, 6.992 hours/ns, 39.725 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.796 | 24.796 | 24.796 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22363 | 0.22363 | 0.22363 | 0.0 | 0.89 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13414 | 0.13414 | 0.13414 | 0.0 | 0.53 Other | | 0.01876 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12670 ave 12670 max 12670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76366e+06 ave 1.76366e+06 max 1.76366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763664 Ave neighs/atom = 881.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.562705213495, Press = -0.176462274573581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -6858.7719 -6858.7719 -6928.6857 -6928.6857 270.57368 270.57368 82725.186 82725.186 -1843.6813 -1843.6813 58000 -6854.7893 -6854.7893 -6927.0661 -6927.0661 279.71891 279.71891 82497.775 82497.775 1277.8003 1277.8003 Loop time of 25.3771 on 1 procs for 1000 steps with 2000 atoms Performance: 3.405 ns/day, 7.049 hours/ns, 39.406 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.91 | 24.91 | 24.91 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2001 | 0.2001 | 0.2001 | 0.0 | 0.79 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18531 | 0.18531 | 0.18531 | 0.0 | 0.73 Other | | 0.08133 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12648 ave 12648 max 12648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76139e+06 ave 1.76139e+06 max 1.76139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1761386 Ave neighs/atom = 880.693 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.545463234851, Press = -0.0914258052911718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -6854.7893 -6854.7893 -6927.0661 -6927.0661 279.71891 279.71891 82497.775 82497.775 1277.8003 1277.8003 59000 -6856.8749 -6856.8749 -6927.785 -6927.785 274.42939 274.42939 82587.999 82587.999 -42.421641 -42.421641 Loop time of 24.5315 on 1 procs for 1000 steps with 2000 atoms Performance: 3.522 ns/day, 6.814 hours/ns, 40.764 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.112 | 24.112 | 24.112 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20383 | 0.20383 | 0.20383 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19647 | 0.19647 | 0.19647 | 0.0 | 0.80 Other | | 0.01892 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12651 ave 12651 max 12651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76585e+06 ave 1.76585e+06 max 1.76585e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765852 Ave neighs/atom = 882.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.558533752194, Press = -0.364606421507814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -6856.8749 -6856.8749 -6927.785 -6927.785 274.42939 274.42939 82587.999 82587.999 -42.421641 -42.421641 60000 -6855.0227 -6855.0227 -6927.7213 -6927.7213 281.35087 281.35087 82578.098 82578.098 124.96046 124.96046 Loop time of 23.7114 on 1 procs for 1000 steps with 2000 atoms Performance: 3.644 ns/day, 6.586 hours/ns, 42.174 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.308 | 23.308 | 23.308 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23189 | 0.23189 | 0.23189 | 0.0 | 0.98 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15289 | 0.15289 | 0.15289 | 0.0 | 0.64 Other | | 0.01834 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12657 ave 12657 max 12657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76433e+06 ave 1.76433e+06 max 1.76433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764328 Ave neighs/atom = 882.164 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.572131282791, Press = -0.446747341828965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -6855.0227 -6855.0227 -6927.7213 -6927.7213 281.35087 281.35087 82578.098 82578.098 124.96046 124.96046 61000 -6855.1584 -6855.1584 -6926.2456 -6926.2456 275.11456 275.11456 82590.833 82590.833 138.53659 138.53659 Loop time of 23.6388 on 1 procs for 1000 steps with 2000 atoms Performance: 3.655 ns/day, 6.566 hours/ns, 42.303 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.055 | 23.055 | 23.055 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27266 | 0.27266 | 0.27266 | 0.0 | 1.15 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29339 | 0.29339 | 0.29339 | 0.0 | 1.24 Other | | 0.01795 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12681 ave 12681 max 12681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7643e+06 ave 1.7643e+06 max 1.7643e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764302 Ave neighs/atom = 882.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.540334370853, Press = -0.223924199990252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -6855.1584 -6855.1584 -6926.2456 -6926.2456 275.11456 275.11456 82590.833 82590.833 138.53659 138.53659 62000 -6858.5067 -6858.5067 -6926.513 -6926.513 263.19128 263.19128 82551.658 82551.658 589.73239 589.73239 Loop time of 23.7161 on 1 procs for 1000 steps with 2000 atoms Performance: 3.643 ns/day, 6.588 hours/ns, 42.166 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.341 | 23.341 | 23.341 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17924 | 0.17924 | 0.17924 | 0.0 | 0.76 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15433 | 0.15433 | 0.15433 | 0.0 | 0.65 Other | | 0.04153 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12677 ave 12677 max 12677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76371e+06 ave 1.76371e+06 max 1.76371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763706 Ave neighs/atom = 881.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.526668163322, Press = -0.375932189173613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -6858.5067 -6858.5067 -6926.513 -6926.513 263.19128 263.19128 82551.658 82551.658 589.73239 589.73239 63000 -6856.4411 -6856.4411 -6926.9303 -6926.9303 272.80064 272.80064 82526.181 82526.181 814.02774 814.02774 Loop time of 23.5531 on 1 procs for 1000 steps with 2000 atoms Performance: 3.668 ns/day, 6.543 hours/ns, 42.457 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.211 | 23.211 | 23.211 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15028 | 0.15028 | 0.15028 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15359 | 0.15359 | 0.15359 | 0.0 | 0.65 Other | | 0.03803 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12662 ave 12662 max 12662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76454e+06 ave 1.76454e+06 max 1.76454e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764538 Ave neighs/atom = 882.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.550820220077, Press = -0.0846255951035846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -6856.4411 -6856.4411 -6926.9303 -6926.9303 272.80064 272.80064 82526.181 82526.181 814.02774 814.02774 64000 -6855.5029 -6855.5029 -6927.2319 -6927.2319 277.5984 277.5984 82647.052 82647.052 -779.81048 -779.81048 Loop time of 22.1034 on 1 procs for 1000 steps with 2000 atoms Performance: 3.909 ns/day, 6.140 hours/ns, 45.242 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.662 | 21.662 | 21.662 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17858 | 0.17858 | 0.17858 | 0.0 | 0.81 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19466 | 0.19466 | 0.19466 | 0.0 | 0.88 Other | | 0.06821 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12674 ave 12674 max 12674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76492e+06 ave 1.76492e+06 max 1.76492e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764924 Ave neighs/atom = 882.462 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.557240896845, Press = -0.303356257387403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -6855.5029 -6855.5029 -6927.2319 -6927.2319 277.5984 277.5984 82647.052 82647.052 -779.81048 -779.81048 65000 -6859.2135 -6859.2135 -6928.0529 -6928.0529 266.41557 266.41557 82557.999 82557.999 361.12928 361.12928 Loop time of 20.6037 on 1 procs for 1000 steps with 2000 atoms Performance: 4.193 ns/day, 5.723 hours/ns, 48.535 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.24 | 20.24 | 20.24 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17012 | 0.17012 | 0.17012 | 0.0 | 0.83 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13514 | 0.13514 | 0.13514 | 0.0 | 0.66 Other | | 0.0582 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12670 ave 12670 max 12670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76319e+06 ave 1.76319e+06 max 1.76319e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763194 Ave neighs/atom = 881.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.532485025858, Press = -0.144339543907619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -6859.2135 -6859.2135 -6928.0529 -6928.0529 266.41557 266.41557 82557.999 82557.999 361.12928 361.12928 66000 -6855.7994 -6855.7994 -6926.503 -6926.503 273.63026 273.63026 82584.506 82584.506 144.80979 144.80979 Loop time of 22.0031 on 1 procs for 1000 steps with 2000 atoms Performance: 3.927 ns/day, 6.112 hours/ns, 45.448 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.691 | 21.691 | 21.691 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099248 | 0.099248 | 0.099248 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19514 | 0.19514 | 0.19514 | 0.0 | 0.89 Other | | 0.01767 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12671 ave 12671 max 12671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76497e+06 ave 1.76497e+06 max 1.76497e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764966 Ave neighs/atom = 882.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.515170158178, Press = -0.178594125272656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -6855.7994 -6855.7994 -6926.503 -6926.503 273.63026 273.63026 82584.506 82584.506 144.80979 144.80979 67000 -6853.9164 -6853.9164 -6925.4949 -6925.4949 277.0164 277.0164 82511.654 82511.654 1195.4753 1195.4753 Loop time of 17.5008 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.140 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.193 | 17.193 | 17.193 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10005 | 0.10005 | 0.10005 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14955 | 0.14955 | 0.14955 | 0.0 | 0.85 Other | | 0.05819 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12673 ave 12673 max 12673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76399e+06 ave 1.76399e+06 max 1.76399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763992 Ave neighs/atom = 881.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.518173921992, Press = -0.302243671352269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -6853.9164 -6853.9164 -6925.4949 -6925.4949 277.0164 277.0164 82511.654 82511.654 1195.4753 1195.4753 68000 -6860.0278 -6860.0278 -6929.119 -6929.119 267.38984 267.38984 82637.727 82637.727 -764.23522 -764.23522 Loop time of 19.1768 on 1 procs for 1000 steps with 2000 atoms Performance: 4.505 ns/day, 5.327 hours/ns, 52.146 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.906 | 18.906 | 18.906 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099965 | 0.099965 | 0.099965 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15327 | 0.15327 | 0.15327 | 0.0 | 0.80 Other | | 0.01789 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12665 ave 12665 max 12665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76565e+06 ave 1.76565e+06 max 1.76565e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765648 Ave neighs/atom = 882.824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.49992411539, Press = -0.0360019184405016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -6860.0278 -6860.0278 -6929.119 -6929.119 267.38984 267.38984 82637.727 82637.727 -764.23522 -764.23522 69000 -6856.4936 -6856.4936 -6925.1572 -6925.1572 265.73507 265.73507 82638.634 82638.634 -391.01459 -391.01459 Loop time of 20.605 on 1 procs for 1000 steps with 2000 atoms Performance: 4.193 ns/day, 5.724 hours/ns, 48.532 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.281 | 20.281 | 20.281 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19223 | 0.19223 | 0.19223 | 0.0 | 0.93 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11371 | 0.11371 | 0.11371 | 0.0 | 0.55 Other | | 0.01808 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12665 ave 12665 max 12665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76307e+06 ave 1.76307e+06 max 1.76307e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763070 Ave neighs/atom = 881.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.467341193662, Press = -0.486061060454856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -6856.4936 -6856.4936 -6925.1572 -6925.1572 265.73507 265.73507 82638.634 82638.634 -391.01459 -391.01459 70000 -6857.0214 -6857.0214 -6926.9113 -6926.9113 270.48096 270.48096 82604.662 82604.662 -135.64032 -135.64032 Loop time of 19.1029 on 1 procs for 1000 steps with 2000 atoms Performance: 4.523 ns/day, 5.306 hours/ns, 52.348 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.682 | 18.682 | 18.682 | 0.0 | 97.80 Neigh | 0.038162 | 0.038162 | 0.038162 | 0.0 | 0.20 Comm | 0.16771 | 0.16771 | 0.16771 | 0.0 | 0.88 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15613 | 0.15613 | 0.15613 | 0.0 | 0.82 Other | | 0.05862 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12667 ave 12667 max 12667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76398e+06 ave 1.76398e+06 max 1.76398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763978 Ave neighs/atom = 881.989 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.479651569819, Press = -0.40495538420811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -6857.0214 -6857.0214 -6926.9113 -6926.9113 270.48096 270.48096 82604.662 82604.662 -135.64032 -135.64032 71000 -6857.8518 -6857.8518 -6927.1525 -6927.1525 268.20083 268.20083 82600.547 82600.547 -95.797446 -95.797446 Loop time of 18.8633 on 1 procs for 1000 steps with 2000 atoms Performance: 4.580 ns/day, 5.240 hours/ns, 53.013 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.52 | 18.52 | 18.52 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1238 | 0.1238 | 0.1238 | 0.0 | 0.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18103 | 0.18103 | 0.18103 | 0.0 | 0.96 Other | | 0.03889 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12682 ave 12682 max 12682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76348e+06 ave 1.76348e+06 max 1.76348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763482 Ave neighs/atom = 881.741 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.434473939559, Press = -0.29866571463546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -6857.8518 -6857.8518 -6927.1525 -6927.1525 268.20083 268.20083 82600.547 82600.547 -95.797446 -95.797446 72000 -6855.503 -6855.503 -6926.1194 -6926.1194 273.2929 273.2929 82618.012 82618.012 -201.92792 -201.92792 Loop time of 24.57 on 1 procs for 1000 steps with 2000 atoms Performance: 3.516 ns/day, 6.825 hours/ns, 40.700 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.161 | 24.161 | 24.161 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17024 | 0.17024 | 0.17024 | 0.0 | 0.69 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.21903 | 0.21903 | 0.21903 | 0.0 | 0.89 Other | | 0.01955 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12663 ave 12663 max 12663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76404e+06 ave 1.76404e+06 max 1.76404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764040 Ave neighs/atom = 882.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.420541843204, Press = 0.166601182229477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -6855.503 -6855.503 -6926.1194 -6926.1194 273.2929 273.2929 82618.012 82618.012 -201.92792 -201.92792 73000 -6857.5545 -6857.5545 -6926.0865 -6926.0865 265.22568 265.22568 82632.47 82632.47 -384.98603 -384.98603 Loop time of 24.1661 on 1 procs for 1000 steps with 2000 atoms Performance: 3.575 ns/day, 6.713 hours/ns, 41.380 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.745 | 23.745 | 23.745 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18611 | 0.18611 | 0.18611 | 0.0 | 0.77 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17659 | 0.17659 | 0.17659 | 0.0 | 0.73 Other | | 0.05885 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12684 ave 12684 max 12684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76328e+06 ave 1.76328e+06 max 1.76328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763278 Ave neighs/atom = 881.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.381419876655, Press = -0.416171886868681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -6857.5545 -6857.5545 -6926.0865 -6926.0865 265.22568 265.22568 82632.47 82632.47 -384.98603 -384.98603 74000 -6851.9153 -6851.9153 -6923.7162 -6923.7162 277.87674 277.87674 82591.145 82591.145 373.9463 373.9463 Loop time of 24.2717 on 1 procs for 1000 steps with 2000 atoms Performance: 3.560 ns/day, 6.742 hours/ns, 41.200 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.911 | 23.911 | 23.911 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14554 | 0.14554 | 0.14554 | 0.0 | 0.60 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.19612 | 0.19612 | 0.19612 | 0.0 | 0.81 Other | | 0.01915 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12667 ave 12667 max 12667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76311e+06 ave 1.76311e+06 max 1.76311e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763114 Ave neighs/atom = 881.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.384142892509, Press = -0.037565915915066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -6851.9153 -6851.9153 -6923.7162 -6923.7162 277.87674 277.87674 82591.145 82591.145 373.9463 373.9463 75000 -6858.3442 -6858.3442 -6927.8597 -6927.8597 269.03224 269.03224 82568.699 82568.699 235.75448 235.75448 Loop time of 24.029 on 1 procs for 1000 steps with 2000 atoms Performance: 3.596 ns/day, 6.675 hours/ns, 41.616 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.527 | 23.527 | 23.527 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20548 | 0.20548 | 0.20548 | 0.0 | 0.86 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19667 | 0.19667 | 0.19667 | 0.0 | 0.82 Other | | 0.09954 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12655 ave 12655 max 12655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76391e+06 ave 1.76391e+06 max 1.76391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763914 Ave neighs/atom = 881.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.408717189726, Press = -0.251003252216832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -6858.3442 -6858.3442 -6927.8597 -6927.8597 269.03224 269.03224 82568.699 82568.699 235.75448 235.75448 76000 -6855.791 -6855.791 -6926.8543 -6926.8543 275.02236 275.02236 82549.829 82549.829 668.45939 668.45939 Loop time of 23.9801 on 1 procs for 1000 steps with 2000 atoms Performance: 3.603 ns/day, 6.661 hours/ns, 41.701 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.481 | 23.481 | 23.481 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20313 | 0.20313 | 0.20313 | 0.0 | 0.85 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25657 | 0.25657 | 0.25657 | 0.0 | 1.07 Other | | 0.03911 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12654 ave 12654 max 12654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76422e+06 ave 1.76422e+06 max 1.76422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764222 Ave neighs/atom = 882.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.429559654536, Press = 0.233284306364432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -6855.791 -6855.791 -6926.8543 -6926.8543 275.02236 275.02236 82549.829 82549.829 668.45939 668.45939 77000 -6860.0847 -6860.0847 -6929.2949 -6929.2949 267.8507 267.8507 82591.245 82591.245 -224.02648 -224.02648 Loop time of 24.1419 on 1 procs for 1000 steps with 2000 atoms Performance: 3.579 ns/day, 6.706 hours/ns, 41.422 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.723 | 23.723 | 23.723 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16444 | 0.16444 | 0.16444 | 0.0 | 0.68 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2152 | 0.2152 | 0.2152 | 0.0 | 0.89 Other | | 0.03956 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12657 ave 12657 max 12657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76426e+06 ave 1.76426e+06 max 1.76426e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764256 Ave neighs/atom = 882.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.424759218605, Press = -0.388866127185302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -6860.0847 -6860.0847 -6929.2949 -6929.2949 267.8507 267.8507 82591.245 82591.245 -224.02648 -224.02648 78000 -6856.142 -6856.142 -6926.6376 -6926.6376 272.82521 272.82521 82488.328 82488.328 1373.9675 1373.9675 Loop time of 24.0964 on 1 procs for 1000 steps with 2000 atoms Performance: 3.586 ns/day, 6.693 hours/ns, 41.500 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.648 | 23.648 | 23.648 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17433 | 0.17433 | 0.17433 | 0.0 | 0.72 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.2152 | 0.2152 | 0.2152 | 0.0 | 0.89 Other | | 0.05885 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12673 ave 12673 max 12673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76407e+06 ave 1.76407e+06 max 1.76407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764074 Ave neighs/atom = 882.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.392113596919, Press = -0.148636592669912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -6856.142 -6856.142 -6926.6376 -6926.6376 272.82521 272.82521 82488.328 82488.328 1373.9675 1373.9675 79000 -6852.1931 -6852.1931 -6923.0862 -6923.0862 274.36355 274.36355 82617.573 82617.573 49.661366 49.661366 Loop time of 23.9053 on 1 procs for 1000 steps with 2000 atoms Performance: 3.614 ns/day, 6.640 hours/ns, 41.832 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.559 | 23.559 | 23.559 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18313 | 0.18313 | 0.18313 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14446 | 0.14446 | 0.14446 | 0.0 | 0.60 Other | | 0.01839 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12667 ave 12667 max 12667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76626e+06 ave 1.76626e+06 max 1.76626e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1766256 Ave neighs/atom = 883.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.43274086757, Press = -0.094351726179708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -6852.1931 -6852.1931 -6923.0862 -6923.0862 274.36355 274.36355 82617.573 82617.573 49.661366 49.661366 80000 -6857.7144 -6857.7144 -6926.0372 -6926.0372 264.41644 264.41644 82668.224 82668.224 -934.98163 -934.98163 Loop time of 24.4307 on 1 procs for 1000 steps with 2000 atoms Performance: 3.537 ns/day, 6.786 hours/ns, 40.932 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.109 | 24.109 | 24.109 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16582 | 0.16582 | 0.16582 | 0.0 | 0.68 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.11568 | 0.11568 | 0.11568 | 0.0 | 0.47 Other | | 0.03981 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12665 ave 12665 max 12665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.763e+06 ave 1.763e+06 max 1.763e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762998 Ave neighs/atom = 881.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.440812759701, Press = -0.470031673638579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -6857.7144 -6857.7144 -6926.0372 -6926.0372 264.41644 264.41644 82668.224 82668.224 -934.98163 -934.98163 81000 -6855.7714 -6855.7714 -6926.9878 -6926.9878 275.61472 275.61472 82569.537 82569.537 329.16568 329.16568 Loop time of 23.9134 on 1 procs for 1000 steps with 2000 atoms Performance: 3.613 ns/day, 6.643 hours/ns, 41.818 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.527 | 23.527 | 23.527 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16271 | 0.16271 | 0.16271 | 0.0 | 0.68 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.185 | 0.185 | 0.185 | 0.0 | 0.77 Other | | 0.03875 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12638 ave 12638 max 12638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76251e+06 ave 1.76251e+06 max 1.76251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762510 Ave neighs/atom = 881.255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.420404503712, Press = 0.0766951928882783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -6855.7714 -6855.7714 -6926.9878 -6926.9878 275.61472 275.61472 82569.537 82569.537 329.16568 329.16568 82000 -6858.5597 -6858.5597 -6927.4627 -6927.4627 266.66137 266.66137 82605.563 82605.563 -219.00048 -219.00048 Loop time of 23.8627 on 1 procs for 1000 steps with 2000 atoms Performance: 3.621 ns/day, 6.629 hours/ns, 41.906 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.406 | 23.406 | 23.406 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26181 | 0.26181 | 0.26181 | 0.0 | 1.10 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.11571 | 0.11571 | 0.11571 | 0.0 | 0.48 Other | | 0.07871 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12697 ave 12697 max 12697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76452e+06 ave 1.76452e+06 max 1.76452e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764516 Ave neighs/atom = 882.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.399299686649, Press = -0.167769330827988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -6858.5597 -6858.5597 -6927.4627 -6927.4627 266.66137 266.66137 82605.563 82605.563 -219.00048 -219.00048 83000 -6855.5994 -6855.5994 -6928.3304 -6928.3304 281.47651 281.47651 82658.083 82658.083 -937.91727 -937.91727 Loop time of 23.7655 on 1 procs for 1000 steps with 2000 atoms Performance: 3.636 ns/day, 6.602 hours/ns, 42.078 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.307 | 23.307 | 23.307 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22438 | 0.22438 | 0.22438 | 0.0 | 0.94 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.19482 | 0.19482 | 0.19482 | 0.0 | 0.82 Other | | 0.039 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12653 ave 12653 max 12653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76391e+06 ave 1.76391e+06 max 1.76391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763914 Ave neighs/atom = 881.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.390070710734, Press = -0.468025744480659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -6855.5994 -6855.5994 -6928.3304 -6928.3304 281.47651 281.47651 82658.083 82658.083 -937.91727 -937.91727 84000 -6856.0706 -6856.0706 -6925.4617 -6925.4617 268.55069 268.55069 82517.883 82517.883 1100.3177 1100.3177 Loop time of 22.3779 on 1 procs for 1000 steps with 2000 atoms Performance: 3.861 ns/day, 6.216 hours/ns, 44.687 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.963 | 21.963 | 21.963 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14168 | 0.14168 | 0.14168 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23526 | 0.23526 | 0.23526 | 0.0 | 1.05 Other | | 0.03808 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12645 ave 12645 max 12645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76276e+06 ave 1.76276e+06 max 1.76276e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762760 Ave neighs/atom = 881.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.415536364163, Press = 0.041830820318758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -6856.0706 -6856.0706 -6925.4617 -6925.4617 268.55069 268.55069 82517.883 82517.883 1100.3177 1100.3177 85000 -6855.3415 -6855.3415 -6927.6277 -6927.6277 279.75531 279.75531 82597.557 82597.557 -149.48714 -149.48714 Loop time of 22.2817 on 1 procs for 1000 steps with 2000 atoms Performance: 3.878 ns/day, 6.189 hours/ns, 44.880 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.997 | 21.997 | 21.997 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10878 | 0.10878 | 0.10878 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15651 | 0.15651 | 0.15651 | 0.0 | 0.70 Other | | 0.01979 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12673 ave 12673 max 12673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76525e+06 ave 1.76525e+06 max 1.76525e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765248 Ave neighs/atom = 882.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.42428435898, Press = -0.20121845736831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -6855.3415 -6855.3415 -6927.6277 -6927.6277 279.75531 279.75531 82597.557 82597.557 -149.48714 -149.48714 86000 -6859.9868 -6859.9868 -6927.6882 -6927.6882 262.01138 262.01138 82623.787 82623.787 -491.22498 -491.22498 Loop time of 19.9919 on 1 procs for 1000 steps with 2000 atoms Performance: 4.322 ns/day, 5.553 hours/ns, 50.020 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.656 | 19.656 | 19.656 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1623 | 0.1623 | 0.1623 | 0.0 | 0.81 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.11516 | 0.11516 | 0.11516 | 0.0 | 0.58 Other | | 0.05874 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12657 ave 12657 max 12657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76398e+06 ave 1.76398e+06 max 1.76398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763980 Ave neighs/atom = 881.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.427292270114, Press = -0.0451954259863526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -6859.9868 -6859.9868 -6927.6882 -6927.6882 262.01138 262.01138 82623.787 82623.787 -491.22498 -491.22498 87000 -6855.7329 -6855.7329 -6927.3438 -6927.3438 277.14189 277.14189 82615.028 82615.028 -318.04274 -318.04274 Loop time of 20.6555 on 1 procs for 1000 steps with 2000 atoms Performance: 4.183 ns/day, 5.738 hours/ns, 48.413 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.278 | 20.278 | 20.278 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17338 | 0.17338 | 0.17338 | 0.0 | 0.84 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16541 | 0.16541 | 0.16541 | 0.0 | 0.80 Other | | 0.03879 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12668 ave 12668 max 12668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76361e+06 ave 1.76361e+06 max 1.76361e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763614 Ave neighs/atom = 881.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.400071585277, Press = -0.342808854968361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -6855.7329 -6855.7329 -6927.3438 -6927.3438 277.14189 277.14189 82615.028 82615.028 -318.04274 -318.04274 88000 -6856.987 -6856.987 -6929.4766 -6929.4766 280.54226 280.54226 82529.023 82529.023 524.10429 524.10429 Loop time of 19.0428 on 1 procs for 1000 steps with 2000 atoms Performance: 4.537 ns/day, 5.290 hours/ns, 52.513 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.744 | 18.744 | 18.744 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12496 | 0.12496 | 0.12496 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15492 | 0.15492 | 0.15492 | 0.0 | 0.81 Other | | 0.01883 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12688 ave 12688 max 12688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76362e+06 ave 1.76362e+06 max 1.76362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763620 Ave neighs/atom = 881.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.377506516191, Press = 0.0651926084504036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -6856.987 -6856.987 -6929.4766 -6929.4766 280.54226 280.54226 82529.023 82529.023 524.10429 524.10429 89000 -6858.1041 -6858.1041 -6927.365 -6927.365 268.04701 268.04701 82613.911 82613.911 -353.08725 -353.08725 Loop time of 20.0085 on 1 procs for 1000 steps with 2000 atoms Performance: 4.318 ns/day, 5.558 hours/ns, 49.979 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.709 | 19.709 | 19.709 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083884 | 0.083884 | 0.083884 | 0.0 | 0.42 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17662 | 0.17662 | 0.17662 | 0.0 | 0.88 Other | | 0.03903 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12692 ave 12692 max 12692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76492e+06 ave 1.76492e+06 max 1.76492e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764922 Ave neighs/atom = 882.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.382472320514, Press = -0.0471920744173809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -6858.1041 -6858.1041 -6927.365 -6927.365 268.04701 268.04701 82613.911 82613.911 -353.08725 -353.08725 90000 -6856.7468 -6856.7468 -6926.7112 -6926.7112 270.76949 270.76949 82553.923 82553.923 488.75568 488.75568 Loop time of 17.7723 on 1 procs for 1000 steps with 2000 atoms Performance: 4.861 ns/day, 4.937 hours/ns, 56.267 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.463 | 17.463 | 17.463 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12368 | 0.12368 | 0.12368 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15676 | 0.15676 | 0.15676 | 0.0 | 0.88 Other | | 0.02891 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12660 ave 12660 max 12660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76389e+06 ave 1.76389e+06 max 1.76389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763894 Ave neighs/atom = 881.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.365012244029, Press = -0.100643104281551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -6856.7468 -6856.7468 -6926.7112 -6926.7112 270.76949 270.76949 82553.923 82553.923 488.75568 488.75568 91000 -6857.5999 -6857.5999 -6927.2634 -6927.2634 269.60515 269.60515 82685.983 82685.983 -1298.7262 -1298.7262 Loop time of 19.4323 on 1 procs for 1000 steps with 2000 atoms Performance: 4.446 ns/day, 5.398 hours/ns, 51.461 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.115 | 19.115 | 19.115 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10322 | 0.10322 | 0.10322 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17407 | 0.17407 | 0.17407 | 0.0 | 0.90 Other | | 0.0403 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12659 ave 12659 max 12659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76445e+06 ave 1.76445e+06 max 1.76445e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764448 Ave neighs/atom = 882.224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.374627923451, Press = -0.245598719597134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -6857.5999 -6857.5999 -6927.2634 -6927.2634 269.60515 269.60515 82685.983 82685.983 -1298.7262 -1298.7262 92000 -6854.435 -6854.435 -6925.5673 -6925.5673 275.2896 275.2896 82503.309 82503.309 1316.0898 1316.0898 Loop time of 17.0225 on 1 procs for 1000 steps with 2000 atoms Performance: 5.076 ns/day, 4.728 hours/ns, 58.746 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.724 | 16.724 | 16.724 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14328 | 0.14328 | 0.14328 | 0.0 | 0.84 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11627 | 0.11627 | 0.11627 | 0.0 | 0.68 Other | | 0.03928 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12653 ave 12653 max 12653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76228e+06 ave 1.76228e+06 max 1.76228e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762284 Ave neighs/atom = 881.142 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.384823186452, Press = -0.125147099952325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -6854.435 -6854.435 -6925.5673 -6925.5673 275.2896 275.2896 82503.309 82503.309 1316.0898 1316.0898 93000 -6858.2399 -6858.2399 -6928.7467 -6928.7467 272.86847 272.86847 82598.681 82598.681 -209.55043 -209.55043 Loop time of 15.5805 on 1 procs for 1000 steps with 2000 atoms Performance: 5.545 ns/day, 4.328 hours/ns, 64.183 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.362 | 15.362 | 15.362 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084378 | 0.084378 | 0.084378 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.095077 | 0.095077 | 0.095077 | 0.0 | 0.61 Other | | 0.03857 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12677 ave 12677 max 12677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76541e+06 ave 1.76541e+06 max 1.76541e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765406 Ave neighs/atom = 882.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.380912089258, Press = -0.123082233258045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -6858.2399 -6858.2399 -6928.7467 -6928.7467 272.86847 272.86847 82598.681 82598.681 -209.55043 -209.55043 94000 -6853.9998 -6853.9998 -6925.9618 -6925.9618 278.50026 278.50026 82596.265 82596.265 26.154666 26.154666 Loop time of 17.3002 on 1 procs for 1000 steps with 2000 atoms Performance: 4.994 ns/day, 4.806 hours/ns, 57.803 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.981 | 16.981 | 16.981 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16435 | 0.16435 | 0.16435 | 0.0 | 0.95 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13633 | 0.13633 | 0.13633 | 0.0 | 0.79 Other | | 0.01877 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12626 ave 12626 max 12626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76393e+06 ave 1.76393e+06 max 1.76393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763930 Ave neighs/atom = 881.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.378298036485, Press = -0.145971407545187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -6853.9998 -6853.9998 -6925.9618 -6925.9618 278.50026 278.50026 82596.265 82596.265 26.154666 26.154666 95000 -6857.6363 -6857.6363 -6928.0897 -6928.0897 272.66192 272.66192 82667.13 82667.13 -1098.1115 -1098.1115 Loop time of 16.0719 on 1 procs for 1000 steps with 2000 atoms Performance: 5.376 ns/day, 4.464 hours/ns, 62.221 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.836 | 15.836 | 15.836 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12178 | 0.12178 | 0.12178 | 0.0 | 0.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.094478 | 0.094478 | 0.094478 | 0.0 | 0.59 Other | | 0.0199 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12670 ave 12670 max 12670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76406e+06 ave 1.76406e+06 max 1.76406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764058 Ave neighs/atom = 882.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.389276885615, Press = -0.271748400010742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -6857.6363 -6857.6363 -6928.0897 -6928.0897 272.66192 272.66192 82667.13 82667.13 -1098.1115 -1098.1115 96000 -6856.6374 -6856.6374 -6926.3099 -6926.3099 269.63996 269.63996 82561.103 82561.103 534.30743 534.30743 Loop time of 16.4401 on 1 procs for 1000 steps with 2000 atoms Performance: 5.255 ns/day, 4.567 hours/ns, 60.827 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.141 | 16.141 | 16.141 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10673 | 0.10673 | 0.10673 | 0.0 | 0.65 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15353 | 0.15353 | 0.15353 | 0.0 | 0.93 Other | | 0.0383 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12670 ave 12670 max 12670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7624e+06 ave 1.7624e+06 max 1.7624e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762404 Ave neighs/atom = 881.202 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.361923439841, Press = 0.0621975406118835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -6856.6374 -6856.6374 -6926.3099 -6926.3099 269.63996 269.63996 82561.103 82561.103 534.30743 534.30743 97000 -6857.0723 -6857.0723 -6926.3476 -6926.3476 268.10246 268.10246 82634.992 82634.992 -549.89305 -549.89305 Loop time of 17.3755 on 1 procs for 1000 steps with 2000 atoms Performance: 4.973 ns/day, 4.827 hours/ns, 57.552 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.108 | 17.108 | 17.108 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10372 | 0.10372 | 0.10372 | 0.0 | 0.60 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.12466 | 0.12466 | 0.12466 | 0.0 | 0.72 Other | | 0.03898 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12668 ave 12668 max 12668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76413e+06 ave 1.76413e+06 max 1.76413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764126 Ave neighs/atom = 882.063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.361153693897, Press = -0.197520428812092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -6857.0723 -6857.0723 -6926.3476 -6926.3476 268.10246 268.10246 82634.992 82634.992 -549.89305 -549.89305 98000 -6854.6994 -6854.6994 -6925.4655 -6925.4655 273.87226 273.87226 82574.539 82574.539 358.2196 358.2196 Loop time of 15.6756 on 1 procs for 1000 steps with 2000 atoms Performance: 5.512 ns/day, 4.354 hours/ns, 63.794 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.45 | 15.45 | 15.45 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10558 | 0.10558 | 0.10558 | 0.0 | 0.67 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10067 | 0.10067 | 0.10067 | 0.0 | 0.64 Other | | 0.01943 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12670 ave 12670 max 12670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76312e+06 ave 1.76312e+06 max 1.76312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763120 Ave neighs/atom = 881.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.361619495005, Press = 0.0997538213247155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -6854.6994 -6854.6994 -6925.4655 -6925.4655 273.87226 273.87226 82574.539 82574.539 358.2196 358.2196 99000 -6858.5737 -6858.5737 -6927.1929 -6927.1929 265.56342 265.56342 82596.932 82596.932 -70.469775 -70.469775 Loop time of 16.3043 on 1 procs for 1000 steps with 2000 atoms Performance: 5.299 ns/day, 4.529 hours/ns, 61.334 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.057 | 16.057 | 16.057 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093943 | 0.093943 | 0.093943 | 0.0 | 0.58 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13356 | 0.13356 | 0.13356 | 0.0 | 0.82 Other | | 0.01944 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12677 ave 12677 max 12677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76405e+06 ave 1.76405e+06 max 1.76405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764054 Ave neighs/atom = 882.027 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.375256892141, Press = -0.367350530228684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -6858.5737 -6858.5737 -6927.1929 -6927.1929 265.56342 265.56342 82596.932 82596.932 -70.469775 -70.469775 100000 -6854.6528 -6854.6528 -6925.966 -6925.966 275.9895 275.9895 82540.246 82540.246 792.04197 792.04197 Loop time of 14.7004 on 1 procs for 1000 steps with 2000 atoms Performance: 5.877 ns/day, 4.083 hours/ns, 68.025 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.42 | 14.42 | 14.42 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12472 | 0.12472 | 0.12472 | 0.0 | 0.85 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.11662 | 0.11662 | 0.11662 | 0.0 | 0.79 Other | | 0.03901 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12645 ave 12645 max 12645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76358e+06 ave 1.76358e+06 max 1.76358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763576 Ave neighs/atom = 881.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.362649412997, Press = 0.118289075869266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -6854.6528 -6854.6528 -6925.966 -6925.966 275.9895 275.9895 82540.246 82540.246 792.04197 792.04197 101000 -6854.942 -6854.942 -6926.1923 -6926.1923 275.74575 275.74575 82650.973 82650.973 -717.59544 -717.59544 Loop time of 15.65 on 1 procs for 1000 steps with 2000 atoms Performance: 5.521 ns/day, 4.347 hours/ns, 63.898 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.427 | 15.427 | 15.427 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085886 | 0.085886 | 0.085886 | 0.0 | 0.55 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.11782 | 0.11782 | 0.11782 | 0.0 | 0.75 Other | | 0.01951 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12657 ave 12657 max 12657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76523e+06 ave 1.76523e+06 max 1.76523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765230 Ave neighs/atom = 882.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.361058611398, Press = -0.184366530487819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -6854.942 -6854.942 -6926.1923 -6926.1923 275.74575 275.74575 82650.973 82650.973 -717.59544 -717.59544 102000 -6857.3057 -6857.3057 -6927.8075 -6927.8075 272.84942 272.84942 82559.314 82559.314 359.59755 359.59755 Loop time of 14.9791 on 1 procs for 1000 steps with 2000 atoms Performance: 5.768 ns/day, 4.161 hours/ns, 66.760 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.762 | 14.762 | 14.762 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083728 | 0.083728 | 0.083728 | 0.0 | 0.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11289 | 0.11289 | 0.11289 | 0.0 | 0.75 Other | | 0.02023 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12657 ave 12657 max 12657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7626e+06 ave 1.7626e+06 max 1.7626e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762602 Ave neighs/atom = 881.301 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.355452322082, Press = -0.0964188811599409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -6857.3057 -6857.3057 -6927.8075 -6927.8075 272.84942 272.84942 82559.314 82559.314 359.59755 359.59755 103000 -6854.846 -6854.846 -6928.2129 -6928.2129 283.93763 283.93763 82638.178 82638.178 -676.73183 -676.73183 Loop time of 14.7408 on 1 procs for 1000 steps with 2000 atoms Performance: 5.861 ns/day, 4.095 hours/ns, 67.839 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.505 | 14.505 | 14.505 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10586 | 0.10586 | 0.10586 | 0.0 | 0.72 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11113 | 0.11113 | 0.11113 | 0.0 | 0.75 Other | | 0.01911 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12684 ave 12684 max 12684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76417e+06 ave 1.76417e+06 max 1.76417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764166 Ave neighs/atom = 882.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 82594.6477697695 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0