# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.8430149257183075*${_u_distance} variable latticeconst_converted equal 4.8430149257183075*1 lattice bcc ${latticeconst_converted} lattice bcc 4.84301492571831 Lattice spacing in x,y,z = 4.84301 4.84301 4.84301 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (48.4301 48.4301 48.4301) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00028801 secs variable mass_converted equal 85.4678*${_u_mass} variable mass_converted equal 85.4678*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Rb mass 1 ${mass_converted} mass 1 85.4678 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 113591.915342689 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 113591.915342689/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 113591.915342689/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 113591.915342689/(1*1*${_u_distance}) variable V0_metal equal 113591.915342689/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 113591.915342689*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 113591.915342689 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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) = 8.294 | 8.294 | 8.294 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7378.9716 -7378.9716 -7454.719 -7454.719 293.15 293.15 113591.92 113591.92 712.26128 712.26128 1000 -7359.6893 -7359.6893 -7438.8026 -7438.8026 306.17676 306.17676 114181.12 114181.12 -578.10356 -578.10356 Loop time of 20.3291 on 1 procs for 1000 steps with 2000 atoms Performance: 4.250 ns/day, 5.647 hours/ns, 49.191 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.824 | 19.824 | 19.824 | 0.0 | 97.52 Neigh | 0.083377 | 0.083377 | 0.083377 | 0.0 | 0.41 Comm | 0.19947 | 0.19947 | 0.19947 | 0.0 | 0.98 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18706 | 0.18706 | 0.18706 | 0.0 | 0.92 Other | | 0.03495 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24706e+06 ave 1.24706e+06 max 1.24706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1247064 Ave neighs/atom = 623.532 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7359.6893 -7359.6893 -7438.8026 -7438.8026 306.17676 306.17676 114181.12 114181.12 -578.10356 -578.10356 2000 -7427.3022 -7427.3022 -7506.0218 -7506.0218 304.65319 304.65319 113562.99 113562.99 331.81519 331.81519 Loop time of 22.1213 on 1 procs for 1000 steps with 2000 atoms Performance: 3.906 ns/day, 6.145 hours/ns, 45.205 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.451 | 21.451 | 21.451 | 0.0 | 96.97 Neigh | 0.26874 | 0.26874 | 0.26874 | 0.0 | 1.21 Comm | 0.19108 | 0.19108 | 0.19108 | 0.0 | 0.86 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.19614 | 0.19614 | 0.19614 | 0.0 | 0.89 Other | | 0.01474 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10666 ave 10666 max 10666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26366e+06 ave 1.26366e+06 max 1.26366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263658 Ave neighs/atom = 631.829 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7427.3022 -7427.3022 -7506.0218 -7506.0218 304.65319 304.65319 113562.99 113562.99 331.81519 331.81519 3000 -7449.9227 -7449.9227 -7521.2189 -7521.2189 275.92341 275.92341 113498.52 113498.52 -16.123593 -16.123593 Loop time of 22.4611 on 1 procs for 1000 steps with 2000 atoms Performance: 3.847 ns/day, 6.239 hours/ns, 44.521 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.886 | 21.886 | 21.886 | 0.0 | 97.44 Neigh | 0.25124 | 0.25124 | 0.25124 | 0.0 | 1.12 Comm | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.54 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.16738 | 0.16738 | 0.16738 | 0.0 | 0.75 Other | | 0.03518 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10662 ave 10662 max 10662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26854e+06 ave 1.26854e+06 max 1.26854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1268538 Ave neighs/atom = 634.269 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7449.9227 -7449.9227 -7521.2189 -7521.2189 275.92341 275.92341 113498.52 113498.52 -16.123593 -16.123593 4000 -7452.3813 -7452.3813 -7528.9417 -7528.9417 296.29696 296.29696 113459.79 113459.79 -82.569428 -82.569428 Loop time of 23.0555 on 1 procs for 1000 steps with 2000 atoms Performance: 3.747 ns/day, 6.404 hours/ns, 43.374 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.503 | 22.503 | 22.503 | 0.0 | 97.60 Neigh | 0.17925 | 0.17925 | 0.17925 | 0.0 | 0.78 Comm | 0.18003 | 0.18003 | 0.18003 | 0.0 | 0.78 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17812 | 0.17812 | 0.17812 | 0.0 | 0.77 Other | | 0.01515 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27068e+06 ave 1.27068e+06 max 1.27068e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1270682 Ave neighs/atom = 635.341 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7452.3813 -7452.3813 -7528.9417 -7528.9417 296.29696 296.29696 113459.79 113459.79 -82.569428 -82.569428 5000 -7455.4146 -7455.4146 -7533.4855 -7533.4855 302.14245 302.14245 113440.2 113440.2 -201.02544 -201.02544 Loop time of 21.2888 on 1 procs for 1000 steps with 2000 atoms Performance: 4.058 ns/day, 5.914 hours/ns, 46.973 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.843 | 20.843 | 20.843 | 0.0 | 97.90 Neigh | 0.13525 | 0.13525 | 0.13525 | 0.0 | 0.64 Comm | 0.13873 | 0.13873 | 0.13873 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15721 | 0.15721 | 0.15721 | 0.0 | 0.74 Other | | 0.0148 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10612 ave 10612 max 10612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27243e+06 ave 1.27243e+06 max 1.27243e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1272428 Ave neighs/atom = 636.214 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.952982879726, Press = 60.7880812281267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7455.4146 -7455.4146 -7533.4855 -7533.4855 302.14245 302.14245 113440.2 113440.2 -201.02544 -201.02544 6000 -7463.0653 -7463.0653 -7538.1086 -7538.1086 290.42534 290.42534 113289.53 113289.53 479.54144 479.54144 Loop time of 21.9473 on 1 procs for 1000 steps with 2000 atoms Performance: 3.937 ns/day, 6.096 hours/ns, 45.564 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.553 | 21.553 | 21.553 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14977 | 0.14977 | 0.14977 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22999 | 0.22999 | 0.22999 | 0.0 | 1.05 Other | | 0.01483 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10646 ave 10646 max 10646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27241e+06 ave 1.27241e+06 max 1.27241e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1272412 Ave neighs/atom = 636.206 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.133458935299, Press = -17.9766727322155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7463.0653 -7463.0653 -7538.1086 -7538.1086 290.42534 290.42534 113289.53 113289.53 479.54144 479.54144 7000 -7467.9896 -7467.9896 -7543.6602 -7543.6602 292.85318 292.85318 113281.07 113281.07 262.8421 262.8421 Loop time of 22.3546 on 1 procs for 1000 steps with 2000 atoms Performance: 3.865 ns/day, 6.210 hours/ns, 44.734 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.933 | 21.933 | 21.933 | 0.0 | 98.11 Neigh | 0.073501 | 0.073501 | 0.073501 | 0.0 | 0.33 Comm | 0.078801 | 0.078801 | 0.078801 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25441 | 0.25441 | 0.25441 | 0.0 | 1.14 Other | | 0.01491 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10640 ave 10640 max 10640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27468e+06 ave 1.27468e+06 max 1.27468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274682 Ave neighs/atom = 637.341 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.425591914701, Press = -5.21522362332979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7467.9896 -7467.9896 -7543.6602 -7543.6602 292.85318 292.85318 113281.07 113281.07 262.8421 262.8421 8000 -7472.852 -7472.852 -7548.4448 -7548.4448 292.55193 292.55193 113301.15 113301.15 -432.41741 -432.41741 Loop time of 20.4249 on 1 procs for 1000 steps with 2000 atoms Performance: 4.230 ns/day, 5.674 hours/ns, 48.960 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.141 | 20.141 | 20.141 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11878 | 0.11878 | 0.11878 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14995 | 0.14995 | 0.14995 | 0.0 | 0.73 Other | | 0.01485 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27519e+06 ave 1.27519e+06 max 1.27519e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275186 Ave neighs/atom = 637.593 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.422527093599, Press = -4.22121488546416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7472.852 -7472.852 -7548.4448 -7548.4448 292.55193 292.55193 113301.15 113301.15 -432.41741 -432.41741 9000 -7470.8737 -7470.8737 -7546.3667 -7546.3667 292.16594 292.16594 113193.33 113193.33 645.01984 645.01984 Loop time of 21.4958 on 1 procs for 1000 steps with 2000 atoms Performance: 4.019 ns/day, 5.971 hours/ns, 46.521 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.199 | 21.199 | 21.199 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13095 | 0.13095 | 0.13095 | 0.0 | 0.61 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.1509 | 0.1509 | 0.1509 | 0.0 | 0.70 Other | | 0.01494 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27446e+06 ave 1.27446e+06 max 1.27446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274456 Ave neighs/atom = 637.228 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.172651545058, Press = -1.44852486402344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7470.8737 -7470.8737 -7546.3667 -7546.3667 292.16594 292.16594 113193.33 113193.33 645.01984 645.01984 10000 -7468.617 -7468.617 -7544.821 -7544.821 294.91745 294.91745 113307.21 113307.21 -89.326977 -89.326977 Loop time of 21.5824 on 1 procs for 1000 steps with 2000 atoms Performance: 4.003 ns/day, 5.995 hours/ns, 46.334 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.17 | 21.17 | 21.17 | 0.0 | 98.09 Neigh | 0.04865 | 0.04865 | 0.04865 | 0.0 | 0.23 Comm | 0.15928 | 0.15928 | 0.15928 | 0.0 | 0.74 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18959 | 0.18959 | 0.18959 | 0.0 | 0.88 Other | | 0.01522 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10621 ave 10621 max 10621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27374e+06 ave 1.27374e+06 max 1.27374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1273744 Ave neighs/atom = 636.872 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.98809285389, Press = -5.99348390694066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7468.617 -7468.617 -7544.821 -7544.821 294.91745 294.91745 113307.21 113307.21 -89.326977 -89.326977 11000 -7469.6817 -7469.6817 -7545.6858 -7545.6858 294.1438 294.1438 113287.41 113287.41 -38.943706 -38.943706 Loop time of 21.6254 on 1 procs for 1000 steps with 2000 atoms Performance: 3.995 ns/day, 6.007 hours/ns, 46.242 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.291 | 21.291 | 21.291 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15903 | 0.15903 | 0.15903 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14048 | 0.14048 | 0.14048 | 0.0 | 0.65 Other | | 0.03502 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10640 ave 10640 max 10640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27558e+06 ave 1.27558e+06 max 1.27558e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275578 Ave neighs/atom = 637.789 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.627603418681, Press = -1.91913272689457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7469.6817 -7469.6817 -7545.6858 -7545.6858 294.1438 294.1438 113287.41 113287.41 -38.943706 -38.943706 12000 -7472.0539 -7472.0539 -7545.3498 -7545.3498 283.66267 283.66267 113287.28 113287.28 -59.932015 -59.932015 Loop time of 21.5214 on 1 procs for 1000 steps with 2000 atoms Performance: 4.015 ns/day, 5.978 hours/ns, 46.465 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.178 | 21.178 | 21.178 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10841 | 0.10841 | 0.10841 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18055 | 0.18055 | 0.18055 | 0.0 | 0.84 Other | | 0.05494 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10664 ave 10664 max 10664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27471e+06 ave 1.27471e+06 max 1.27471e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274706 Ave neighs/atom = 637.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.413853910769, Press = -1.18522880854194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7472.0539 -7472.0539 -7545.3498 -7545.3498 283.66267 283.66267 113287.28 113287.28 -59.932015 -59.932015 13000 -7470.6648 -7470.6648 -7545.9704 -7545.9704 291.44037 291.44037 113187.23 113187.23 707.48146 707.48146 Loop time of 22.0673 on 1 procs for 1000 steps with 2000 atoms Performance: 3.915 ns/day, 6.130 hours/ns, 45.316 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.673 | 21.673 | 21.673 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078435 | 0.078435 | 0.078435 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2832 | 0.2832 | 0.2832 | 0.0 | 1.28 Other | | 0.03267 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10646 ave 10646 max 10646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27559e+06 ave 1.27559e+06 max 1.27559e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275586 Ave neighs/atom = 637.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.299071212978, Press = -1.10312644348932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7470.6648 -7470.6648 -7545.9704 -7545.9704 291.44037 291.44037 113187.23 113187.23 707.48146 707.48146 14000 -7467.4886 -7467.4886 -7545.1253 -7545.1253 300.46204 300.46204 113354.04 113354.04 -463.2593 -463.2593 Loop time of 21.7042 on 1 procs for 1000 steps with 2000 atoms Performance: 3.981 ns/day, 6.029 hours/ns, 46.074 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.331 | 21.331 | 21.331 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15845 | 0.15845 | 0.15845 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17952 | 0.17952 | 0.17952 | 0.0 | 0.83 Other | | 0.03511 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27628e+06 ave 1.27628e+06 max 1.27628e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276280 Ave neighs/atom = 638.14 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127504761846, Press = -1.96626112964494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7467.4886 -7467.4886 -7545.1253 -7545.1253 300.46204 300.46204 113354.04 113354.04 -463.2593 -463.2593 15000 -7470.8947 -7470.8947 -7546.0311 -7546.0311 290.7856 290.7856 113197.1 113197.1 678.0858 678.0858 Loop time of 19.7805 on 1 procs for 1000 steps with 2000 atoms Performance: 4.368 ns/day, 5.495 hours/ns, 50.555 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.445 | 19.445 | 19.445 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18844 | 0.18844 | 0.18844 | 0.0 | 0.95 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13233 | 0.13233 | 0.13233 | 0.0 | 0.67 Other | | 0.0149 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10636 ave 10636 max 10636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27406e+06 ave 1.27406e+06 max 1.27406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274062 Ave neighs/atom = 637.031 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.363866634462, Press = -0.460578194197484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7470.8947 -7470.8947 -7546.0311 -7546.0311 290.7856 290.7856 113197.1 113197.1 678.0858 678.0858 16000 -7468.942 -7468.942 -7545.9524 -7545.9524 298.03842 298.03842 113338.77 113338.77 -393.94432 -393.94432 Loop time of 21.0719 on 1 procs for 1000 steps with 2000 atoms Performance: 4.100 ns/day, 5.853 hours/ns, 47.457 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.645 | 20.645 | 20.645 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.71 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20322 | 0.20322 | 0.20322 | 0.0 | 0.96 Other | | 0.07483 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27591e+06 ave 1.27591e+06 max 1.27591e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275906 Ave neighs/atom = 637.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.282700218143, Press = -0.975374013931551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7468.942 -7468.942 -7545.9524 -7545.9524 298.03842 298.03842 113338.77 113338.77 -393.94432 -393.94432 17000 -7474.6696 -7474.6696 -7547.8765 -7547.8765 283.31832 283.31832 113391.06 113391.06 -906.43839 -906.43839 Loop time of 19.7091 on 1 procs for 1000 steps with 2000 atoms Performance: 4.384 ns/day, 5.475 hours/ns, 50.738 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.424 | 19.424 | 19.424 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098905 | 0.098905 | 0.098905 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17137 | 0.17137 | 0.17137 | 0.0 | 0.87 Other | | 0.0149 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27432e+06 ave 1.27432e+06 max 1.27432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274324 Ave neighs/atom = 637.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.195232774107, Press = -0.835172570732344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7474.6696 -7474.6696 -7547.8765 -7547.8765 283.31832 283.31832 113391.06 113391.06 -906.43839 -906.43839 18000 -7469.5553 -7469.5553 -7546.1151 -7546.1151 296.29456 296.29456 113249.88 113249.88 297.80264 297.80264 Loop time of 19.6906 on 1 procs for 1000 steps with 2000 atoms Performance: 4.388 ns/day, 5.470 hours/ns, 50.786 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.347 | 19.347 | 19.347 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13872 | 0.13872 | 0.13872 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17024 | 0.17024 | 0.17024 | 0.0 | 0.86 Other | | 0.03487 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27396e+06 ave 1.27396e+06 max 1.27396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1273960 Ave neighs/atom = 636.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.00162348777, Press = -1.23315038145453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7469.5553 -7469.5553 -7546.1151 -7546.1151 296.29456 296.29456 113249.88 113249.88 297.80264 297.80264 19000 -7470.9719 -7470.9719 -7546.8523 -7546.8523 293.66511 293.66511 113284.81 113284.81 -123.93114 -123.93114 Loop time of 21.7102 on 1 procs for 1000 steps with 2000 atoms Performance: 3.980 ns/day, 6.031 hours/ns, 46.061 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.305 | 21.305 | 21.305 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12866 | 0.12866 | 0.12866 | 0.0 | 0.59 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.21894 | 0.21894 | 0.21894 | 0.0 | 1.01 Other | | 0.058 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10634 ave 10634 max 10634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27577e+06 ave 1.27577e+06 max 1.27577e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275766 Ave neighs/atom = 637.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.887211285352, Press = -0.214387930200716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7470.9719 -7470.9719 -7546.8523 -7546.8523 293.66511 293.66511 113284.81 113284.81 -123.93114 -123.93114 20000 -7467.7176 -7467.7176 -7543.6262 -7543.6262 293.77419 293.77419 113174.43 113174.43 1000.2851 1000.2851 Loop time of 19.6621 on 1 procs for 1000 steps with 2000 atoms Performance: 4.394 ns/day, 5.462 hours/ns, 50.859 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.294 | 19.294 | 19.294 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11863 | 0.11863 | 0.11863 | 0.0 | 0.60 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17428 | 0.17428 | 0.17428 | 0.0 | 0.89 Other | | 0.07487 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10650 ave 10650 max 10650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27567e+06 ave 1.27567e+06 max 1.27567e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275668 Ave neighs/atom = 637.834 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.958789419572, Press = -1.57715480687721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7467.7176 -7467.7176 -7543.6262 -7543.6262 293.77419 293.77419 113174.43 113174.43 1000.2851 1000.2851 21000 -7470.8021 -7470.8021 -7544.741 -7544.741 286.15141 286.15141 113418.9 113418.9 -978.58439 -978.58439 Loop time of 19.5268 on 1 procs for 1000 steps with 2000 atoms Performance: 4.425 ns/day, 5.424 hours/ns, 51.212 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.263 | 19.263 | 19.263 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078244 | 0.078244 | 0.078244 | 0.0 | 0.40 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15035 | 0.15035 | 0.15035 | 0.0 | 0.77 Other | | 0.03485 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27682e+06 ave 1.27682e+06 max 1.27682e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276818 Ave neighs/atom = 638.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.988291001003, Press = -0.74835197180553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7470.8021 -7470.8021 -7544.741 -7544.741 286.15141 286.15141 113418.9 113418.9 -978.58439 -978.58439 22000 -7467.8745 -7467.8745 -7544.3696 -7544.3696 296.0441 296.0441 113248.5 113248.5 344.00926 344.00926 Loop time of 19.4549 on 1 procs for 1000 steps with 2000 atoms Performance: 4.441 ns/day, 5.404 hours/ns, 51.401 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.021 | 19.021 | 19.021 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15833 | 0.15833 | 0.15833 | 0.0 | 0.81 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.26041 | 0.26041 | 0.26041 | 0.0 | 1.34 Other | | 0.01491 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27385e+06 ave 1.27385e+06 max 1.27385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1273846 Ave neighs/atom = 636.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.159911401677, Press = -0.972151641074454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7467.8745 -7467.8745 -7544.3696 -7544.3696 296.0441 296.0441 113248.5 113248.5 344.00926 344.00926 23000 -7469.7637 -7469.7637 -7544.8544 -7544.8544 290.6086 290.6086 113336.78 113336.78 -312.77081 -312.77081 Loop time of 19.5013 on 1 procs for 1000 steps with 2000 atoms Performance: 4.430 ns/day, 5.417 hours/ns, 51.279 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.117 | 19.117 | 19.117 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11868 | 0.11868 | 0.11868 | 0.0 | 0.61 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.25108 | 0.25108 | 0.25108 | 0.0 | 1.29 Other | | 0.01482 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27565e+06 ave 1.27565e+06 max 1.27565e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275652 Ave neighs/atom = 637.826 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.286235300827, Press = -0.834007450705183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7469.7637 -7469.7637 -7544.8544 -7544.8544 290.6086 290.6086 113336.78 113336.78 -312.77081 -312.77081 24000 -7470.6435 -7470.6435 -7546.8194 -7546.8194 294.80879 294.80879 113216.54 113216.54 422.03755 422.03755 Loop time of 19.3716 on 1 procs for 1000 steps with 2000 atoms Performance: 4.460 ns/day, 5.381 hours/ns, 51.622 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.048 | 19.048 | 19.048 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13839 | 0.13839 | 0.13839 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17034 | 0.17034 | 0.17034 | 0.0 | 0.88 Other | | 0.01482 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10638 ave 10638 max 10638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27473e+06 ave 1.27473e+06 max 1.27473e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274734 Ave neighs/atom = 637.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.354848911871, Press = -0.149381266784277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7470.6435 -7470.6435 -7546.8194 -7546.8194 294.80879 294.80879 113216.54 113216.54 422.03755 422.03755 25000 -7472.9323 -7472.9323 -7547.042 -7547.042 286.81226 286.81226 113367.85 113367.85 -689.90152 -689.90152 Loop time of 19.4804 on 1 procs for 1000 steps with 2000 atoms Performance: 4.435 ns/day, 5.411 hours/ns, 51.334 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.216 | 19.216 | 19.216 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097945 | 0.097945 | 0.097945 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13124 | 0.13124 | 0.13124 | 0.0 | 0.67 Other | | 0.03494 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10662 ave 10662 max 10662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27569e+06 ave 1.27569e+06 max 1.27569e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275688 Ave neighs/atom = 637.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.186786627979, Press = -1.21778054827162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7472.9323 -7472.9323 -7547.042 -7547.042 286.81226 286.81226 113367.85 113367.85 -689.90152 -689.90152 26000 -7466.8767 -7466.8767 -7544.0401 -7544.0401 298.63029 298.63029 113346.61 113346.61 -345.85503 -345.85503 Loop time of 17.6919 on 1 procs for 1000 steps with 2000 atoms Performance: 4.884 ns/day, 4.914 hours/ns, 56.523 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.377 | 17.377 | 17.377 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10856 | 0.10856 | 0.10856 | 0.0 | 0.61 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1508 | 0.1508 | 0.1508 | 0.0 | 0.85 Other | | 0.0553 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27465e+06 ave 1.27465e+06 max 1.27465e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274646 Ave neighs/atom = 637.323 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.204168659614, Press = -0.359542077059358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7466.8767 -7466.8767 -7544.0401 -7544.0401 298.63029 298.63029 113346.61 113346.61 -345.85503 -345.85503 27000 -7471.6809 -7471.6809 -7545.1066 -7545.1066 284.16499 284.16499 113257.74 113257.74 248.65601 248.65601 Loop time of 16.9969 on 1 procs for 1000 steps with 2000 atoms Performance: 5.083 ns/day, 4.721 hours/ns, 58.834 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.73 | 16.73 | 16.73 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07825 | 0.07825 | 0.07825 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17361 | 0.17361 | 0.17361 | 0.0 | 1.02 Other | | 0.01474 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10664 ave 10664 max 10664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27445e+06 ave 1.27445e+06 max 1.27445e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274452 Ave neighs/atom = 637.226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.287394050397, Press = -0.761212472092271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7471.6809 -7471.6809 -7545.1066 -7545.1066 284.16499 284.16499 113257.74 113257.74 248.65601 248.65601 28000 -7469.6341 -7469.6341 -7545.054 -7545.054 291.88251 291.88251 113351.8 113351.8 -359.79897 -359.79897 Loop time of 19.3004 on 1 procs for 1000 steps with 2000 atoms Performance: 4.477 ns/day, 5.361 hours/ns, 51.812 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.876 | 18.876 | 18.876 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098559 | 0.098559 | 0.098559 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31088 | 0.31088 | 0.31088 | 0.0 | 1.61 Other | | 0.01479 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10653 ave 10653 max 10653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27565e+06 ave 1.27565e+06 max 1.27565e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275652 Ave neighs/atom = 637.826 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.363104332619, Press = -0.226158969370475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7469.6341 -7469.6341 -7545.054 -7545.054 291.88251 291.88251 113351.8 113351.8 -359.79897 -359.79897 29000 -7470.1255 -7470.1255 -7546.1694 -7546.1694 294.29788 294.29788 113325.08 113325.08 -351.45526 -351.45526 Loop time of 19.3754 on 1 procs for 1000 steps with 2000 atoms Performance: 4.459 ns/day, 5.382 hours/ns, 51.612 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.012 | 19.012 | 19.012 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11802 | 0.11802 | 0.11802 | 0.0 | 0.61 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.23038 | 0.23038 | 0.23038 | 0.0 | 1.19 Other | | 0.01477 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10645 ave 10645 max 10645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27464e+06 ave 1.27464e+06 max 1.27464e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274636 Ave neighs/atom = 637.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.402783987949, Press = -0.567495346674864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7470.1255 -7470.1255 -7546.1694 -7546.1694 294.29788 294.29788 113325.08 113325.08 -351.45526 -351.45526 30000 -7468.9819 -7468.9819 -7545.1447 -7545.1447 294.75795 294.75795 113282.69 113282.69 57.866512 57.866512 Loop time of 18.283 on 1 procs for 1000 steps with 2000 atoms Performance: 4.726 ns/day, 5.079 hours/ns, 54.696 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.958 | 17.958 | 17.958 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17826 | 0.17826 | 0.17826 | 0.0 | 0.97 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13164 | 0.13164 | 0.13164 | 0.0 | 0.72 Other | | 0.01526 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27524e+06 ave 1.27524e+06 max 1.27524e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275240 Ave neighs/atom = 637.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.484882218957, Press = -0.915930465190868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7468.9819 -7468.9819 -7545.1447 -7545.1447 294.75795 294.75795 113282.69 113282.69 57.866512 57.866512 31000 -7469.8052 -7469.8052 -7546.8775 -7546.8775 298.27793 298.27793 113214.38 113214.38 451.13885 451.13885 Loop time of 17.665 on 1 procs for 1000 steps with 2000 atoms Performance: 4.891 ns/day, 4.907 hours/ns, 56.609 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.341 | 17.341 | 17.341 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11808 | 0.11808 | 0.11808 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19116 | 0.19116 | 0.19116 | 0.0 | 1.08 Other | | 0.01482 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27562e+06 ave 1.27562e+06 max 1.27562e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275624 Ave neighs/atom = 637.812 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.507375414273, Press = 0.276777550899118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7469.8052 -7469.8052 -7546.8775 -7546.8775 298.27793 298.27793 113214.38 113214.38 451.13885 451.13885 32000 -7472.2593 -7472.2593 -7545.0362 -7545.0362 281.65389 281.65389 113315.87 113315.87 -199.22978 -199.22978 Loop time of 18.3604 on 1 procs for 1000 steps with 2000 atoms Performance: 4.706 ns/day, 5.100 hours/ns, 54.465 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.077 | 18.077 | 18.077 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15816 | 0.15816 | 0.15816 | 0.0 | 0.86 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.090256 | 0.090256 | 0.090256 | 0.0 | 0.49 Other | | 0.03491 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10671 ave 10671 max 10671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27623e+06 ave 1.27623e+06 max 1.27623e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276228 Ave neighs/atom = 638.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.487813286458, Press = -0.677148444770622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7472.2593 -7472.2593 -7545.0362 -7545.0362 281.65389 281.65389 113315.87 113315.87 -199.22978 -199.22978 33000 -7468.0922 -7468.0922 -7541.8085 -7541.8085 285.28961 285.28961 113250.92 113250.92 466.59748 466.59748 Loop time of 15.821 on 1 procs for 1000 steps with 2000 atoms Performance: 5.461 ns/day, 4.395 hours/ns, 63.207 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.531 | 15.531 | 15.531 | 0.0 | 98.17 Neigh | 0.061837 | 0.061837 | 0.061837 | 0.0 | 0.39 Comm | 0.058805 | 0.058805 | 0.058805 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11422 | 0.11422 | 0.11422 | 0.0 | 0.72 Other | | 0.05463 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10670 ave 10670 max 10670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27623e+06 ave 1.27623e+06 max 1.27623e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276226 Ave neighs/atom = 638.113 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.416705407696, Press = -0.423540529172342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7468.0922 -7468.0922 -7541.8085 -7541.8085 285.28961 285.28961 113250.92 113250.92 466.59748 466.59748 34000 -7471.419 -7471.419 -7547.5613 -7547.5613 294.67875 294.67875 113295.83 113295.83 -227.88652 -227.88652 Loop time of 17.5957 on 1 procs for 1000 steps with 2000 atoms Performance: 4.910 ns/day, 4.888 hours/ns, 56.832 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.251 | 17.251 | 17.251 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17861 | 0.17861 | 0.17861 | 0.0 | 1.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15127 | 0.15127 | 0.15127 | 0.0 | 0.86 Other | | 0.01487 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10646 ave 10646 max 10646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27529e+06 ave 1.27529e+06 max 1.27529e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275294 Ave neighs/atom = 637.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.434852488088, Press = -0.375671491514755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7471.419 -7471.419 -7547.5613 -7547.5613 294.67875 294.67875 113295.83 113295.83 -227.88652 -227.88652 35000 -7468.0858 -7468.0858 -7546.5407 -7546.5407 303.62884 303.62884 113302.36 113302.36 -191.90232 -191.90232 Loop time of 19.4186 on 1 procs for 1000 steps with 2000 atoms Performance: 4.449 ns/day, 5.394 hours/ns, 51.497 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.006 | 19.006 | 19.006 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14697 | 0.14697 | 0.14697 | 0.0 | 0.76 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.23074 | 0.23074 | 0.23074 | 0.0 | 1.19 Other | | 0.03521 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10626 ave 10626 max 10626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27526e+06 ave 1.27526e+06 max 1.27526e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275262 Ave neighs/atom = 637.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.472640891266, Press = -0.417418187861553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7468.0858 -7468.0858 -7546.5407 -7546.5407 303.62884 303.62884 113302.36 113302.36 -191.90232 -191.90232 36000 -7468.7783 -7468.7783 -7545.4005 -7545.4005 296.53551 296.53551 113216.53 113216.53 523.90278 523.90278 Loop time of 18.0921 on 1 procs for 1000 steps with 2000 atoms Performance: 4.776 ns/day, 5.026 hours/ns, 55.273 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.77 | 17.77 | 17.77 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11816 | 0.11816 | 0.11816 | 0.0 | 0.65 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.16935 | 0.16935 | 0.16935 | 0.0 | 0.94 Other | | 0.03466 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10657 ave 10657 max 10657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27519e+06 ave 1.27519e+06 max 1.27519e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275194 Ave neighs/atom = 637.597 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.48048227101, Press = -0.230560196988636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7468.7783 -7468.7783 -7545.4005 -7545.4005 296.53551 296.53551 113216.53 113216.53 523.90278 523.90278 37000 -7468.2453 -7468.2453 -7543.6228 -7543.6228 291.71874 291.71874 113317.99 113317.99 -49.597982 -49.597982 Loop time of 18.9527 on 1 procs for 1000 steps with 2000 atoms Performance: 4.559 ns/day, 5.265 hours/ns, 52.763 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.609 | 18.609 | 18.609 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078022 | 0.078022 | 0.078022 | 0.0 | 0.41 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.2504 | 0.2504 | 0.2504 | 0.0 | 1.32 Other | | 0.01485 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27586e+06 ave 1.27586e+06 max 1.27586e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275858 Ave neighs/atom = 637.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.520095368766, Press = -0.593956369690155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7468.2453 -7468.2453 -7543.6228 -7543.6228 291.71874 291.71874 113317.99 113317.99 -49.597982 -49.597982 38000 -7469.3378 -7469.3378 -7545.4722 -7545.4722 294.64788 294.64788 113284.01 113284.01 25.359086 25.359086 Loop time of 19.3883 on 1 procs for 1000 steps with 2000 atoms Performance: 4.456 ns/day, 5.386 hours/ns, 51.577 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.989 | 18.989 | 18.989 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17437 | 0.17437 | 0.17437 | 0.0 | 0.90 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19014 | 0.19014 | 0.19014 | 0.0 | 0.98 Other | | 0.03477 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10625 ave 10625 max 10625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27583e+06 ave 1.27583e+06 max 1.27583e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275828 Ave neighs/atom = 637.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.502223536606, Press = -0.306669356997824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7469.3378 -7469.3378 -7545.4722 -7545.4722 294.64788 294.64788 113284.01 113284.01 25.359086 25.359086 39000 -7468.564 -7468.564 -7545.1718 -7545.1718 296.47982 296.47982 113333.16 113333.16 -296.81247 -296.81247 Loop time of 19.4201 on 1 procs for 1000 steps with 2000 atoms Performance: 4.449 ns/day, 5.394 hours/ns, 51.493 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.097 | 19.097 | 19.097 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15817 | 0.15817 | 0.15817 | 0.0 | 0.81 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13019 | 0.13019 | 0.13019 | 0.0 | 0.67 Other | | 0.03479 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10674 ave 10674 max 10674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27508e+06 ave 1.27508e+06 max 1.27508e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275082 Ave neighs/atom = 637.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.498427724414, Press = -0.388277641972034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7468.564 -7468.564 -7545.1718 -7545.1718 296.47982 296.47982 113333.16 113333.16 -296.81247 -296.81247 40000 -7470.8105 -7470.8105 -7546.3858 -7546.3858 292.48417 292.48417 113161.19 113161.19 869.05943 869.05943 Loop time of 19.4034 on 1 procs for 1000 steps with 2000 atoms Performance: 4.453 ns/day, 5.390 hours/ns, 51.537 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.021 | 19.021 | 19.021 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15795 | 0.15795 | 0.15795 | 0.0 | 0.81 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16948 | 0.16948 | 0.16948 | 0.0 | 0.87 Other | | 0.0549 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10646 ave 10646 max 10646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27507e+06 ave 1.27507e+06 max 1.27507e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275070 Ave neighs/atom = 637.535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.506264306775, Press = -0.0533044622571619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7470.8105 -7470.8105 -7546.3858 -7546.3858 292.48417 292.48417 113161.19 113161.19 869.05943 869.05943 41000 -7469.2944 -7469.2944 -7544.2025 -7544.2025 289.90204 289.90204 113341.32 113341.32 -310.56318 -310.56318 Loop time of 19.4387 on 1 procs for 1000 steps with 2000 atoms Performance: 4.445 ns/day, 5.400 hours/ns, 51.444 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.054 | 19.054 | 19.054 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098366 | 0.098366 | 0.098366 | 0.0 | 0.51 Output | 0.0015419 | 0.0015419 | 0.0015419 | 0.0 | 0.01 Modify | 0.25029 | 0.25029 | 0.25029 | 0.0 | 1.29 Other | | 0.03478 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27642e+06 ave 1.27642e+06 max 1.27642e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276424 Ave neighs/atom = 638.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.504787242656, Press = -0.436038943237012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7469.2944 -7469.2944 -7544.2025 -7544.2025 289.90204 289.90204 113341.32 113341.32 -310.56318 -310.56318 42000 -7467.5858 -7467.5858 -7545.5353 -7545.5353 301.67274 301.67274 113274.66 113274.66 159.13017 159.13017 Loop time of 17.9259 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.979 hours/ns, 55.785 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.623 | 17.623 | 17.623 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07786 | 0.07786 | 0.07786 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21013 | 0.21013 | 0.21013 | 0.0 | 1.17 Other | | 0.01477 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27481e+06 ave 1.27481e+06 max 1.27481e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274806 Ave neighs/atom = 637.403 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.489041932853, Press = -0.455307242638315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7467.5858 -7467.5858 -7545.5353 -7545.5353 301.67274 301.67274 113274.66 113274.66 159.13017 159.13017 43000 -7471.6503 -7471.6503 -7546.6991 -7546.6991 290.44686 290.44686 113344.89 113344.89 -515.16073 -515.16073 Loop time of 19.3467 on 1 procs for 1000 steps with 2000 atoms Performance: 4.466 ns/day, 5.374 hours/ns, 51.688 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.023 | 19.023 | 19.023 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17797 | 0.17797 | 0.17797 | 0.0 | 0.92 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13088 | 0.13088 | 0.13088 | 0.0 | 0.68 Other | | 0.01493 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27543e+06 ave 1.27543e+06 max 1.27543e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275430 Ave neighs/atom = 637.715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.514847730434, Press = -0.563415478149376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7471.6503 -7471.6503 -7546.6991 -7546.6991 290.44686 290.44686 113344.89 113344.89 -515.16073 -515.16073 44000 -7468.8016 -7468.8016 -7545.6912 -7545.6912 297.57049 297.57049 113256.32 113256.32 290.91874 290.91874 Loop time of 19.1682 on 1 procs for 1000 steps with 2000 atoms Performance: 4.507 ns/day, 5.325 hours/ns, 52.170 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.875 | 18.875 | 18.875 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11783 | 0.11783 | 0.11783 | 0.0 | 0.61 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16067 | 0.16067 | 0.16067 | 0.0 | 0.84 Other | | 0.01485 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10650 ave 10650 max 10650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27452e+06 ave 1.27452e+06 max 1.27452e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274520 Ave neighs/atom = 637.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.554485920685, Press = -0.320509829570607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7468.8016 -7468.8016 -7545.6912 -7545.6912 297.57049 297.57049 113256.32 113256.32 290.91874 290.91874 45000 -7470.5649 -7470.5649 -7545.5164 -7545.5164 290.07005 290.07005 113271.76 113271.76 43.570034 43.570034 Loop time of 18.0026 on 1 procs for 1000 steps with 2000 atoms Performance: 4.799 ns/day, 5.001 hours/ns, 55.548 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.619 | 17.619 | 17.619 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11828 | 0.11828 | 0.11828 | 0.0 | 0.66 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21078 | 0.21078 | 0.21078 | 0.0 | 1.17 Other | | 0.05488 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10657 ave 10657 max 10657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27554e+06 ave 1.27554e+06 max 1.27554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275544 Ave neighs/atom = 637.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.543752412786, Press = -0.405412111554862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7470.5649 -7470.5649 -7545.5164 -7545.5164 290.07005 290.07005 113271.76 113271.76 43.570034 43.570034 46000 -7469.0056 -7469.0056 -7546.4071 -7546.4071 299.55176 299.55176 113250.07 113250.07 171.0918 171.0918 Loop time of 15.9329 on 1 procs for 1000 steps with 2000 atoms Performance: 5.423 ns/day, 4.426 hours/ns, 62.763 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.652 | 15.652 | 15.652 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097827 | 0.097827 | 0.097827 | 0.0 | 0.61 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1484 | 0.1484 | 0.1484 | 0.0 | 0.93 Other | | 0.03467 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10650 ave 10650 max 10650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27511e+06 ave 1.27511e+06 max 1.27511e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275108 Ave neighs/atom = 637.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.604208525736, Press = -0.652272268268759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7469.0056 -7469.0056 -7546.4071 -7546.4071 299.55176 299.55176 113250.07 113250.07 171.0918 171.0918 47000 -7468.5932 -7468.5932 -7545.0765 -7545.0765 295.99826 295.99826 113390.71 113390.71 -743.14062 -743.14062 Loop time of 19.0949 on 1 procs for 1000 steps with 2000 atoms Performance: 4.525 ns/day, 5.304 hours/ns, 52.370 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.811 | 18.811 | 18.811 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078418 | 0.078418 | 0.078418 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17067 | 0.17067 | 0.17067 | 0.0 | 0.89 Other | | 0.03486 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10648 ave 10648 max 10648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27538e+06 ave 1.27538e+06 max 1.27538e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275376 Ave neighs/atom = 637.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.587530547702, Press = 0.0309894086040715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7468.5932 -7468.5932 -7545.0765 -7545.0765 295.99826 295.99826 113390.71 113390.71 -743.14062 -743.14062 48000 -7475.7865 -7475.7865 -7551.1769 -7551.1769 291.76881 291.76881 113192.41 113192.41 294.87423 294.87423 Loop time of 19.0032 on 1 procs for 1000 steps with 2000 atoms Performance: 4.547 ns/day, 5.279 hours/ns, 52.623 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.619 | 18.619 | 18.619 | 0.0 | 97.98 Neigh | 0.049778 | 0.049778 | 0.049778 | 0.0 | 0.26 Comm | 0.13859 | 0.13859 | 0.13859 | 0.0 | 0.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16112 | 0.16112 | 0.16112 | 0.0 | 0.85 Other | | 0.03488 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27395e+06 ave 1.27395e+06 max 1.27395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1273950 Ave neighs/atom = 636.975 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.533510383177, Press = -0.541364045614528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7475.7865 -7475.7865 -7551.1769 -7551.1769 291.76881 291.76881 113192.41 113192.41 294.87423 294.87423 49000 -7470.4531 -7470.4531 -7546.9737 -7546.9737 296.14255 296.14255 113276.53 113276.53 -44.843025 -44.843025 Loop time of 18.7466 on 1 procs for 1000 steps with 2000 atoms Performance: 4.609 ns/day, 5.207 hours/ns, 53.343 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.367 | 18.367 | 18.367 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097908 | 0.097908 | 0.097908 | 0.0 | 0.52 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24693 | 0.24693 | 0.24693 | 0.0 | 1.32 Other | | 0.0349 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10657 ave 10657 max 10657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27631e+06 ave 1.27631e+06 max 1.27631e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276314 Ave neighs/atom = 638.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.526583323916, Press = -0.389920002896955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7470.4531 -7470.4531 -7546.9737 -7546.9737 296.14255 296.14255 113276.53 113276.53 -44.843025 -44.843025 50000 -7470.8174 -7470.8174 -7548.6885 -7548.6885 301.36916 301.36916 113361.47 113361.47 -751.66123 -751.66123 Loop time of 18.3694 on 1 procs for 1000 steps with 2000 atoms Performance: 4.703 ns/day, 5.103 hours/ns, 54.438 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.056 | 18.056 | 18.056 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097837 | 0.097837 | 0.097837 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18063 | 0.18063 | 0.18063 | 0.0 | 0.98 Other | | 0.03484 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10646 ave 10646 max 10646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27553e+06 ave 1.27553e+06 max 1.27553e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275532 Ave neighs/atom = 637.766 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.482587623926, Press = -0.345473754986352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7470.8174 -7470.8174 -7548.6885 -7548.6885 301.36916 301.36916 113361.47 113361.47 -751.66123 -751.66123 51000 -7468.6273 -7468.6273 -7546.1193 -7546.1193 299.90195 299.90195 113228.47 113228.47 364.49689 364.49689 Loop time of 17.8294 on 1 procs for 1000 steps with 2000 atoms Performance: 4.846 ns/day, 4.953 hours/ns, 56.087 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.631 | 17.631 | 17.631 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072922 | 0.072922 | 0.072922 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11043 | 0.11043 | 0.11043 | 0.0 | 0.62 Other | | 0.0146 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10666 ave 10666 max 10666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27456e+06 ave 1.27456e+06 max 1.27456e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274562 Ave neighs/atom = 637.281 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.483614869595, Press = -0.050387081402402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7468.6273 -7468.6273 -7546.1193 -7546.1193 299.90195 299.90195 113228.47 113228.47 364.49689 364.49689 52000 -7471.1296 -7471.1296 -7544.8594 -7544.8594 285.34176 285.34176 113355.75 113355.75 -490.43336 -490.43336 Loop time of 14.3943 on 1 procs for 1000 steps with 2000 atoms Performance: 6.002 ns/day, 3.998 hours/ns, 69.472 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.106 | 14.106 | 14.106 | 0.0 | 97.99 Neigh | 0.06244 | 0.06244 | 0.06244 | 0.0 | 0.43 Comm | 0.058686 | 0.058686 | 0.058686 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13052 | 0.13052 | 0.13052 | 0.0 | 0.91 Other | | 0.03706 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10645 ave 10645 max 10645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27383e+06 ave 1.27383e+06 max 1.27383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1273828 Ave neighs/atom = 636.914 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.535488339185, Press = -0.627697388275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7471.1296 -7471.1296 -7544.8594 -7544.8594 285.34176 285.34176 113355.75 113355.75 -490.43336 -490.43336 53000 -7467.4663 -7467.4663 -7546.6308 -7546.6308 306.3748 306.3748 113197.37 113197.37 623.94626 623.94626 Loop time of 17.1653 on 1 procs for 1000 steps with 2000 atoms Performance: 5.033 ns/day, 4.768 hours/ns, 58.257 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.853 | 16.853 | 16.853 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11764 | 0.11764 | 0.11764 | 0.0 | 0.69 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.17021 | 0.17021 | 0.17021 | 0.0 | 0.99 Other | | 0.02481 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27472e+06 ave 1.27472e+06 max 1.27472e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274722 Ave neighs/atom = 637.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.541458002596, Press = -0.157379961608834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7467.4663 -7467.4663 -7546.6308 -7546.6308 306.3748 306.3748 113197.37 113197.37 623.94626 623.94626 54000 -7472.2514 -7472.2514 -7545.8783 -7545.8783 284.94367 284.94367 113491.34 113491.34 -1615.495 -1615.495 Loop time of 17.2975 on 1 procs for 1000 steps with 2000 atoms Performance: 4.995 ns/day, 4.805 hours/ns, 57.812 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.994 | 16.994 | 16.994 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097961 | 0.097961 | 0.097961 | 0.0 | 0.57 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19073 | 0.19073 | 0.19073 | 0.0 | 1.10 Other | | 0.01495 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10669 ave 10669 max 10669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2759e+06 ave 1.2759e+06 max 1.2759e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275902 Ave neighs/atom = 637.951 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.5371171146, Press = -0.373928800349251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7472.2514 -7472.2514 -7545.8783 -7545.8783 284.94367 284.94367 113491.34 113491.34 -1615.495 -1615.495 55000 -7469.8543 -7469.8543 -7547.2383 -7547.2383 299.48393 299.48393 113257.8 113257.8 107.75339 107.75339 Loop time of 16.4238 on 1 procs for 1000 steps with 2000 atoms Performance: 5.261 ns/day, 4.562 hours/ns, 60.887 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.122 | 16.122 | 16.122 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11755 | 0.11755 | 0.11755 | 0.0 | 0.72 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1701 | 0.1701 | 0.1701 | 0.0 | 1.04 Other | | 0.01459 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10640 ave 10640 max 10640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27295e+06 ave 1.27295e+06 max 1.27295e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1272954 Ave neighs/atom = 636.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.55133301296, Press = -0.208067451777839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7469.8543 -7469.8543 -7547.2383 -7547.2383 299.48393 299.48393 113257.8 113257.8 107.75339 107.75339 56000 -7467.3025 -7467.3025 -7544.4456 -7544.4456 298.55185 298.55185 113344.3 113344.3 -377.12822 -377.12822 Loop time of 17.9542 on 1 procs for 1000 steps with 2000 atoms Performance: 4.812 ns/day, 4.987 hours/ns, 55.697 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.583 | 17.583 | 17.583 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13503 | 0.13503 | 0.13503 | 0.0 | 0.75 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20164 | 0.20164 | 0.20164 | 0.0 | 1.12 Other | | 0.03459 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27552e+06 ave 1.27552e+06 max 1.27552e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275516 Ave neighs/atom = 637.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.573790991898, Press = -0.135580725598424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7467.3025 -7467.3025 -7544.4456 -7544.4456 298.55185 298.55185 113344.3 113344.3 -377.12822 -377.12822 57000 -7472.4521 -7472.4521 -7548.182 -7548.182 293.08254 293.08254 113288.12 113288.12 -165.41079 -165.41079 Loop time of 17.8044 on 1 procs for 1000 steps with 2000 atoms Performance: 4.853 ns/day, 4.946 hours/ns, 56.166 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.481 | 17.481 | 17.481 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077574 | 0.077574 | 0.077574 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19082 | 0.19082 | 0.19082 | 0.0 | 1.07 Other | | 0.05473 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27494e+06 ave 1.27494e+06 max 1.27494e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274936 Ave neighs/atom = 637.468 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.567778125839, Press = -0.3876164394895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7472.4521 -7472.4521 -7548.182 -7548.182 293.08254 293.08254 113288.12 113288.12 -165.41079 -165.41079 58000 -7470.1567 -7470.1567 -7544.1014 -7544.1014 286.17385 286.17385 113290.85 113290.85 96.371417 96.371417 Loop time of 19.8475 on 1 procs for 1000 steps with 2000 atoms Performance: 4.353 ns/day, 5.513 hours/ns, 50.384 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.442 | 19.442 | 19.442 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20288 | 0.20288 | 0.20288 | 0.0 | 1.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1678 | 0.1678 | 0.1678 | 0.0 | 0.85 Other | | 0.03507 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10650 ave 10650 max 10650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27523e+06 ave 1.27523e+06 max 1.27523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275230 Ave neighs/atom = 637.615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.5189197263, Press = -0.156185752438081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7470.1567 -7470.1567 -7544.1014 -7544.1014 286.17385 286.17385 113290.85 113290.85 96.371417 96.371417 59000 -7468.4194 -7468.4194 -7543.8157 -7543.8157 291.79167 291.79167 113285.8 113285.8 70.637888 70.637888 Loop time of 21.8866 on 1 procs for 1000 steps with 2000 atoms Performance: 3.948 ns/day, 6.080 hours/ns, 45.690 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.434 | 21.434 | 21.434 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14931 | 0.14931 | 0.14931 | 0.0 | 0.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28878 | 0.28878 | 0.28878 | 0.0 | 1.32 Other | | 0.01482 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27538e+06 ave 1.27538e+06 max 1.27538e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275380 Ave neighs/atom = 637.69 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.512074565697, Press = -0.352411130492158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7468.4194 -7468.4194 -7543.8157 -7543.8157 291.79167 291.79167 113285.8 113285.8 70.637888 70.637888 60000 -7469.4022 -7469.4022 -7545.4885 -7545.4885 294.46167 294.46167 113205.03 113205.03 650.34496 650.34496 Loop time of 21.9672 on 1 procs for 1000 steps with 2000 atoms Performance: 3.933 ns/day, 6.102 hours/ns, 45.523 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.546 | 21.546 | 21.546 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15874 | 0.15874 | 0.15874 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.188 | 0.188 | 0.188 | 0.0 | 0.86 Other | | 0.07487 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10653 ave 10653 max 10653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27524e+06 ave 1.27524e+06 max 1.27524e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275240 Ave neighs/atom = 637.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.509297516742, Press = -0.185527857133448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7469.4022 -7469.4022 -7545.4885 -7545.4885 294.46167 294.46167 113205.03 113205.03 650.34496 650.34496 61000 -7471.8554 -7471.8554 -7546.6659 -7546.6659 289.52415 289.52415 113313.09 113313.09 -274.06741 -274.06741 Loop time of 21.8252 on 1 procs for 1000 steps with 2000 atoms Performance: 3.959 ns/day, 6.063 hours/ns, 45.819 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.352 | 21.352 | 21.352 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15951 | 0.15951 | 0.15951 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27874 | 0.27874 | 0.27874 | 0.0 | 1.28 Other | | 0.03478 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27645e+06 ave 1.27645e+06 max 1.27645e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276446 Ave neighs/atom = 638.223 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.526656897137, Press = -0.507698264212457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7471.8554 -7471.8554 -7546.6659 -7546.6659 289.52415 289.52415 113313.09 113313.09 -274.06741 -274.06741 62000 -7471.0887 -7471.0887 -7546.9152 -7546.9152 293.45661 293.45661 113142.96 113142.96 933.30398 933.30398 Loop time of 21.3647 on 1 procs for 1000 steps with 2000 atoms Performance: 4.044 ns/day, 5.935 hours/ns, 46.806 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.063 | 21.063 | 21.063 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11861 | 0.11861 | 0.11861 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14811 | 0.14811 | 0.14811 | 0.0 | 0.69 Other | | 0.03505 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10620 ave 10620 max 10620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27477e+06 ave 1.27477e+06 max 1.27477e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274770 Ave neighs/atom = 637.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.544941046372, Press = -0.0938405710023273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7471.0887 -7471.0887 -7546.9152 -7546.9152 293.45661 293.45661 113142.96 113142.96 933.30398 933.30398 63000 -7469.3301 -7469.3301 -7545.9481 -7545.9481 296.51978 296.51978 113386.11 113386.11 -760.17242 -760.17242 Loop time of 21.9828 on 1 procs for 1000 steps with 2000 atoms Performance: 3.930 ns/day, 6.106 hours/ns, 45.490 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.612 | 21.612 | 21.612 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10867 | 0.10867 | 0.10867 | 0.0 | 0.49 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20738 | 0.20738 | 0.20738 | 0.0 | 0.94 Other | | 0.05473 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27668e+06 ave 1.27668e+06 max 1.27668e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276680 Ave neighs/atom = 638.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.503157904943, Press = -0.260006817862961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7469.3301 -7469.3301 -7545.9481 -7545.9481 296.51978 296.51978 113386.11 113386.11 -760.17242 -760.17242 64000 -7474.1213 -7474.1213 -7546.834 -7546.834 281.40577 281.40577 113211.96 113211.96 434.57113 434.57113 Loop time of 18.2128 on 1 procs for 1000 steps with 2000 atoms Performance: 4.744 ns/day, 5.059 hours/ns, 54.907 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.012 | 18.012 | 18.012 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078399 | 0.078399 | 0.078399 | 0.0 | 0.43 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.10758 | 0.10758 | 0.10758 | 0.0 | 0.59 Other | | 0.01469 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10653 ave 10653 max 10653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2745e+06 ave 1.2745e+06 max 1.2745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274498 Ave neighs/atom = 637.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.45564083433, Press = -0.286942343755746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7474.1213 -7474.1213 -7546.834 -7546.834 281.40577 281.40577 113211.96 113211.96 434.57113 434.57113 65000 -7472.1889 -7472.1889 -7548.7104 -7548.7104 296.14624 296.14624 113320.03 113320.03 -496.63482 -496.63482 Loop time of 21.6098 on 1 procs for 1000 steps with 2000 atoms Performance: 3.998 ns/day, 6.003 hours/ns, 46.275 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.129 | 21.129 | 21.129 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18871 | 0.18871 | 0.18871 | 0.0 | 0.87 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26683 | 0.26683 | 0.26683 | 0.0 | 1.23 Other | | 0.02525 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27624e+06 ave 1.27624e+06 max 1.27624e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276236 Ave neighs/atom = 638.118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.443923690308, Press = -0.300198154400057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7472.1889 -7472.1889 -7548.7104 -7548.7104 296.14624 296.14624 113320.03 113320.03 -496.63482 -496.63482 66000 -7467.5466 -7467.5466 -7544.0891 -7544.0891 296.22743 296.22743 113328.37 113328.37 -240.32569 -240.32569 Loop time of 21.8441 on 1 procs for 1000 steps with 2000 atoms Performance: 3.955 ns/day, 6.068 hours/ns, 45.779 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.452 | 21.452 | 21.452 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1889 | 0.1889 | 0.1889 | 0.0 | 0.86 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18869 | 0.18869 | 0.18869 | 0.0 | 0.86 Other | | 0.01491 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10642 ave 10642 max 10642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27534e+06 ave 1.27534e+06 max 1.27534e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275344 Ave neighs/atom = 637.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.463212975783, Press = -0.139064325841101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7467.5466 -7467.5466 -7544.0891 -7544.0891 296.22743 296.22743 113328.37 113328.37 -240.32569 -240.32569 67000 -7470.1782 -7470.1782 -7544.5928 -7544.5928 287.99211 287.99211 113202.78 113202.78 712.87677 712.87677 Loop time of 21.8851 on 1 procs for 1000 steps with 2000 atoms Performance: 3.948 ns/day, 6.079 hours/ns, 45.693 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.603 | 21.603 | 21.603 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11876 | 0.11876 | 0.11876 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14869 | 0.14869 | 0.14869 | 0.0 | 0.68 Other | | 0.01496 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10671 ave 10671 max 10671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27485e+06 ave 1.27485e+06 max 1.27485e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274854 Ave neighs/atom = 637.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.4737429748, Press = -0.548345225808623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7470.1782 -7470.1782 -7544.5928 -7544.5928 287.99211 287.99211 113202.78 113202.78 712.87677 712.87677 68000 -7470.6523 -7470.6523 -7544.4744 -7544.4744 285.69915 285.69915 113337.83 113337.83 -206.44319 -206.44319 Loop time of 22.3839 on 1 procs for 1000 steps with 2000 atoms Performance: 3.860 ns/day, 6.218 hours/ns, 44.675 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.862 | 21.862 | 21.862 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23859 | 0.23859 | 0.23859 | 0.0 | 1.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24847 | 0.24847 | 0.24847 | 0.0 | 1.11 Other | | 0.03488 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27654e+06 ave 1.27654e+06 max 1.27654e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276542 Ave neighs/atom = 638.271 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.47536822179, Press = -0.0764930502268091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7470.6523 -7470.6523 -7544.4744 -7544.4744 285.69915 285.69915 113337.83 113337.83 -206.44319 -206.44319 69000 -7468.7753 -7468.7753 -7545.2296 -7545.2296 295.88613 295.88613 113241.2 113241.2 366.91448 366.91448 Loop time of 23.2556 on 1 procs for 1000 steps with 2000 atoms Performance: 3.715 ns/day, 6.460 hours/ns, 43.000 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.797 | 22.797 | 22.797 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24463 | 0.24463 | 0.24463 | 0.0 | 1.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18881 | 0.18881 | 0.18881 | 0.0 | 0.81 Other | | 0.02487 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10673 ave 10673 max 10673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27476e+06 ave 1.27476e+06 max 1.27476e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274758 Ave neighs/atom = 637.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.483165583828, Press = -0.298613725184904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7468.7753 -7468.7753 -7545.2296 -7545.2296 295.88613 295.88613 113241.2 113241.2 366.91448 366.91448 70000 -7469.6457 -7469.6457 -7545.5664 -7545.5664 293.82115 293.82115 113295.88 113295.88 -35.405729 -35.405729 Loop time of 22.2243 on 1 procs for 1000 steps with 2000 atoms Performance: 3.888 ns/day, 6.173 hours/ns, 44.996 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.892 | 21.892 | 21.892 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14907 | 0.14907 | 0.14907 | 0.0 | 0.67 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16789 | 0.16789 | 0.16789 | 0.0 | 0.76 Other | | 0.01481 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27526e+06 ave 1.27526e+06 max 1.27526e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275258 Ave neighs/atom = 637.629 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.444136047997, Press = -0.0835775997649088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7469.6457 -7469.6457 -7545.5664 -7545.5664 293.82115 293.82115 113295.88 113295.88 -35.405729 -35.405729 71000 -7471.4054 -7471.4054 -7546.0783 -7546.0783 288.99183 288.99183 113391.1 113391.1 -790.48721 -790.48721 Loop time of 21.3329 on 1 procs for 1000 steps with 2000 atoms Performance: 4.050 ns/day, 5.926 hours/ns, 46.876 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.989 | 20.989 | 20.989 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11938 | 0.11938 | 0.11938 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16946 | 0.16946 | 0.16946 | 0.0 | 0.79 Other | | 0.05478 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10658 ave 10658 max 10658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2754e+06 ave 1.2754e+06 max 1.2754e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275396 Ave neighs/atom = 637.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.457625152761, Press = -0.314800031758182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7471.4054 -7471.4054 -7546.0783 -7546.0783 288.99183 288.99183 113391.1 113391.1 -790.48721 -790.48721 72000 -7467.1932 -7467.1932 -7544.0505 -7544.0505 297.44572 297.44572 113290.94 113290.94 91.578726 91.578726 Loop time of 21.5112 on 1 procs for 1000 steps with 2000 atoms Performance: 4.017 ns/day, 5.975 hours/ns, 46.488 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.029 | 21.029 | 21.029 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18933 | 0.18933 | 0.18933 | 0.0 | 0.88 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27798 | 0.27798 | 0.27798 | 0.0 | 1.29 Other | | 0.01502 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27443e+06 ave 1.27443e+06 max 1.27443e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274432 Ave neighs/atom = 637.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.470037851818, Press = -0.346024134017043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7467.1932 -7467.1932 -7544.0505 -7544.0505 297.44572 297.44572 113290.94 113290.94 91.578726 91.578726 73000 -7471.3144 -7471.3144 -7547.4925 -7547.4925 294.81729 294.81729 113238.42 113238.42 285.80564 285.80564 Loop time of 21.0094 on 1 procs for 1000 steps with 2000 atoms Performance: 4.112 ns/day, 5.836 hours/ns, 47.598 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.768 | 20.768 | 20.768 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078396 | 0.078396 | 0.078396 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14846 | 0.14846 | 0.14846 | 0.0 | 0.71 Other | | 0.01497 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10666 ave 10666 max 10666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2752e+06 ave 1.2752e+06 max 1.2752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275196 Ave neighs/atom = 637.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.494391820828, Press = 0.145422287930271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7471.3144 -7471.3144 -7547.4925 -7547.4925 294.81729 294.81729 113238.42 113238.42 285.80564 285.80564 74000 -7466.6158 -7466.6158 -7545.7787 -7545.7787 306.36876 306.36876 113328.58 113328.58 -342.86514 -342.86514 Loop time of 21.0885 on 1 procs for 1000 steps with 2000 atoms Performance: 4.097 ns/day, 5.858 hours/ns, 47.419 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.697 | 20.697 | 20.697 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17867 | 0.17867 | 0.17867 | 0.0 | 0.85 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19802 | 0.19802 | 0.19802 | 0.0 | 0.94 Other | | 0.01473 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27558e+06 ave 1.27558e+06 max 1.27558e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275580 Ave neighs/atom = 637.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.510730864057, Press = -0.402790730859238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7466.6158 -7466.6158 -7545.7787 -7545.7787 306.36876 306.36876 113328.58 113328.58 -342.86514 -342.86514 75000 -7471.6309 -7471.6309 -7546.4995 -7546.4995 289.74944 289.74944 113252.45 113252.45 173.34969 173.34969 Loop time of 22.2374 on 1 procs for 1000 steps with 2000 atoms Performance: 3.885 ns/day, 6.177 hours/ns, 44.969 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.836 | 21.836 | 21.836 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12852 | 0.12852 | 0.12852 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23822 | 0.23822 | 0.23822 | 0.0 | 1.07 Other | | 0.03474 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10636 ave 10636 max 10636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2752e+06 ave 1.2752e+06 max 1.2752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275202 Ave neighs/atom = 637.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.516567915744, Press = -0.168133870698375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7471.6309 -7471.6309 -7546.4995 -7546.4995 289.74944 289.74944 113252.45 113252.45 173.34969 173.34969 76000 -7468.3497 -7468.3497 -7547.5312 -7547.5312 306.4404 306.4404 113329.47 113329.47 -444.38179 -444.38179 Loop time of 21.1991 on 1 procs for 1000 steps with 2000 atoms Performance: 4.076 ns/day, 5.889 hours/ns, 47.172 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.787 | 20.787 | 20.787 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14893 | 0.14893 | 0.14893 | 0.0 | 0.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22863 | 0.22863 | 0.22863 | 0.0 | 1.08 Other | | 0.03467 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27587e+06 ave 1.27587e+06 max 1.27587e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275874 Ave neighs/atom = 637.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.545046682746, Press = -0.385893382087189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7468.3497 -7468.3497 -7547.5312 -7547.5312 306.4404 306.4404 113329.47 113329.47 -444.38179 -444.38179 77000 -7469.4209 -7469.4209 -7548.6673 -7548.6673 306.69151 306.69151 113171.75 113171.75 654.08299 654.08299 Loop time of 20.2089 on 1 procs for 1000 steps with 2000 atoms Performance: 4.275 ns/day, 5.614 hours/ns, 49.483 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.877 | 19.877 | 19.877 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15843 | 0.15843 | 0.15843 | 0.0 | 0.78 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15846 | 0.15846 | 0.15846 | 0.0 | 0.78 Other | | 0.01485 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10650 ave 10650 max 10650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27488e+06 ave 1.27488e+06 max 1.27488e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274884 Ave neighs/atom = 637.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.558051199098, Press = 0.102029244446104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -7469.4209 -7469.4209 -7548.6673 -7548.6673 306.69151 306.69151 113171.75 113171.75 654.08299 654.08299 78000 -7468.2075 -7468.2075 -7544.6154 -7544.6154 295.70652 295.70652 113330.58 113330.58 -257.62943 -257.62943 Loop time of 21.2331 on 1 procs for 1000 steps with 2000 atoms Performance: 4.069 ns/day, 5.898 hours/ns, 47.096 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.951 | 20.951 | 20.951 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078852 | 0.078852 | 0.078852 | 0.0 | 0.37 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.188 | 0.188 | 0.188 | 0.0 | 0.89 Other | | 0.01484 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10674 ave 10674 max 10674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27639e+06 ave 1.27639e+06 max 1.27639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276394 Ave neighs/atom = 638.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.576136797478, Press = -0.205729969337034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -7468.2075 -7468.2075 -7544.6154 -7544.6154 295.70652 295.70652 113330.58 113330.58 -257.62943 -257.62943 79000 -7470.2175 -7470.2175 -7546.6104 -7546.6104 295.64843 295.64843 113340.17 113340.17 -508.25697 -508.25697 Loop time of 21.2415 on 1 procs for 1000 steps with 2000 atoms Performance: 4.067 ns/day, 5.900 hours/ns, 47.078 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.898 | 20.898 | 20.898 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1389 | 0.1389 | 0.1389 | 0.0 | 0.65 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16959 | 0.16959 | 0.16959 | 0.0 | 0.80 Other | | 0.03497 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10636 ave 10636 max 10636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27471e+06 ave 1.27471e+06 max 1.27471e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274706 Ave neighs/atom = 637.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.55539115516, Press = -0.0987324229428373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -7470.2175 -7470.2175 -7546.6104 -7546.6104 295.64843 295.64843 113340.17 113340.17 -508.25697 -508.25697 80000 -7471.1881 -7471.1881 -7546.8034 -7546.8034 292.639 292.639 113153.59 113153.59 930.5823 930.5823 Loop time of 20.7329 on 1 procs for 1000 steps with 2000 atoms Performance: 4.167 ns/day, 5.759 hours/ns, 48.233 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.363 | 20.363 | 20.363 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12604 | 0.12604 | 0.12604 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22867 | 0.22867 | 0.22867 | 0.0 | 1.10 Other | | 0.01505 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10665 ave 10665 max 10665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27432e+06 ave 1.27432e+06 max 1.27432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274324 Ave neighs/atom = 637.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.545245392794, Press = -0.22758464596194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -7471.1881 -7471.1881 -7546.8034 -7546.8034 292.639 292.639 113153.59 113153.59 930.5823 930.5823 81000 -7471.6318 -7471.6318 -7548.1918 -7548.1918 296.29503 296.29503 113322.35 113322.35 -416.54571 -416.54571 Loop time of 19.4162 on 1 procs for 1000 steps with 2000 atoms Performance: 4.450 ns/day, 5.393 hours/ns, 51.503 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.154 | 19.154 | 19.154 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098504 | 0.098504 | 0.098504 | 0.0 | 0.51 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14896 | 0.14896 | 0.14896 | 0.0 | 0.77 Other | | 0.01496 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10672 ave 10672 max 10672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27682e+06 ave 1.27682e+06 max 1.27682e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276822 Ave neighs/atom = 638.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.50518469503, Press = -0.286907588304212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -7471.6318 -7471.6318 -7548.1918 -7548.1918 296.29503 296.29503 113322.35 113322.35 -416.54571 -416.54571 82000 -7470.175 -7470.175 -7546.0918 -7546.0918 293.80603 293.80603 113286.04 113286.04 -4.4603829 -4.4603829 Loop time of 19.2244 on 1 procs for 1000 steps with 2000 atoms Performance: 4.494 ns/day, 5.340 hours/ns, 52.017 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.932 | 18.932 | 18.932 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11879 | 0.11879 | 0.11879 | 0.0 | 0.62 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14812 | 0.14812 | 0.14812 | 0.0 | 0.77 Other | | 0.02504 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27504e+06 ave 1.27504e+06 max 1.27504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275042 Ave neighs/atom = 637.521 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.500577027969, Press = 0.048682980135188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -7470.175 -7470.175 -7546.0918 -7546.0918 293.80603 293.80603 113286.04 113286.04 -4.4603829 -4.4603829 83000 -7472.723 -7472.723 -7547.1092 -7547.1092 287.88255 287.88255 113166.62 113166.62 820.33512 820.33512 Loop time of 19.8376 on 1 procs for 1000 steps with 2000 atoms Performance: 4.355 ns/day, 5.510 hours/ns, 50.409 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.424 | 19.424 | 19.424 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15954 | 0.15954 | 0.15954 | 0.0 | 0.80 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21888 | 0.21888 | 0.21888 | 0.0 | 1.10 Other | | 0.035 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27533e+06 ave 1.27533e+06 max 1.27533e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275330 Ave neighs/atom = 637.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.466997528992, Press = -0.213504513023206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -7472.723 -7472.723 -7547.1092 -7547.1092 287.88255 287.88255 113166.62 113166.62 820.33512 820.33512 84000 -7469.865 -7469.865 -7545.8073 -7545.8073 293.90468 293.90468 113351.92 113351.92 -558.36198 -558.36198 Loop time of 19.67 on 1 procs for 1000 steps with 2000 atoms Performance: 4.392 ns/day, 5.464 hours/ns, 50.839 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.358 | 19.358 | 19.358 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15912 | 0.15912 | 0.15912 | 0.0 | 0.81 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12741 | 0.12741 | 0.12741 | 0.0 | 0.65 Other | | 0.02539 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10664 ave 10664 max 10664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27667e+06 ave 1.27667e+06 max 1.27667e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276666 Ave neighs/atom = 638.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.465096037714, Press = -0.0733151218646726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -7469.865 -7469.865 -7545.8073 -7545.8073 293.90468 293.90468 113351.92 113351.92 -558.36198 -558.36198 85000 -7470.4901 -7470.4901 -7546.675 -7546.675 294.84329 294.84329 113200.76 113200.76 605.30292 605.30292 Loop time of 19.6167 on 1 procs for 1000 steps with 2000 atoms Performance: 4.404 ns/day, 5.449 hours/ns, 50.977 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.335 | 19.335 | 19.335 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09905 | 0.09905 | 0.09905 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14784 | 0.14784 | 0.14784 | 0.0 | 0.75 Other | | 0.03488 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2748e+06 ave 1.2748e+06 max 1.2748e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274800 Ave neighs/atom = 637.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.47363019185, Press = -0.120545780601341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -7470.4901 -7470.4901 -7546.675 -7546.675 294.84329 294.84329 113200.76 113200.76 605.30292 605.30292 86000 -7467.842 -7467.842 -7543.5573 -7543.5573 293.02588 293.02588 113247.85 113247.85 427.46384 427.46384 Loop time of 19.688 on 1 procs for 1000 steps with 2000 atoms Performance: 4.388 ns/day, 5.469 hours/ns, 50.792 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.325 | 19.325 | 19.325 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098778 | 0.098778 | 0.098778 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22881 | 0.22881 | 0.22881 | 0.0 | 1.16 Other | | 0.03493 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27641e+06 ave 1.27641e+06 max 1.27641e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276410 Ave neighs/atom = 638.205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.484224181264, Press = -0.210572060296235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -7467.842 -7467.842 -7543.5573 -7543.5573 293.02588 293.02588 113247.85 113247.85 427.46384 427.46384 87000 -7471.0774 -7471.0774 -7547.1872 -7547.1872 294.55284 294.55284 113336.94 113336.94 -493.22522 -493.22522 Loop time of 19.7908 on 1 procs for 1000 steps with 2000 atoms Performance: 4.366 ns/day, 5.497 hours/ns, 50.529 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.448 | 19.448 | 19.448 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11908 | 0.11908 | 0.11908 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18908 | 0.18908 | 0.18908 | 0.0 | 0.96 Other | | 0.03509 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10640 ave 10640 max 10640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27566e+06 ave 1.27566e+06 max 1.27566e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275656 Ave neighs/atom = 637.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.456604836897, Press = -0.104776334807327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -7471.0774 -7471.0774 -7547.1872 -7547.1872 294.55284 294.55284 113336.94 113336.94 -493.22522 -493.22522 88000 -7467.5051 -7467.5051 -7544.4166 -7544.4166 297.65547 297.65547 113320.5 113320.5 -113.06444 -113.06444 Loop time of 19.6383 on 1 procs for 1000 steps with 2000 atoms Performance: 4.400 ns/day, 5.455 hours/ns, 50.921 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.256 | 19.256 | 19.256 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11917 | 0.11917 | 0.11917 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2283 | 0.2283 | 0.2283 | 0.0 | 1.16 Other | | 0.03489 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10660 ave 10660 max 10660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27486e+06 ave 1.27486e+06 max 1.27486e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274864 Ave neighs/atom = 637.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.464384889749, Press = -0.270692218775695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -7467.5051 -7467.5051 -7544.4166 -7544.4166 297.65547 297.65547 113320.5 113320.5 -113.06444 -113.06444 89000 -7471.3304 -7471.3304 -7545.6562 -7545.6562 287.64853 287.64853 113294.44 113294.44 -154.89258 -154.89258 Loop time of 16.5116 on 1 procs for 1000 steps with 2000 atoms Performance: 5.233 ns/day, 4.587 hours/ns, 60.563 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.182 | 16.182 | 16.182 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11828 | 0.11828 | 0.11828 | 0.0 | 0.72 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1564 | 0.1564 | 0.1564 | 0.0 | 0.95 Other | | 0.05504 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10643 ave 10643 max 10643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27499e+06 ave 1.27499e+06 max 1.27499e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274994 Ave neighs/atom = 637.497 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.470620160182, Press = -0.156832399584436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -7471.3304 -7471.3304 -7545.6562 -7545.6562 287.64853 287.64853 113294.44 113294.44 -154.89258 -154.89258 90000 -7467.7043 -7467.7043 -7545.2239 -7545.2239 300.00895 300.00895 113210.43 113210.43 661.82097 661.82097 Loop time of 17.9819 on 1 procs for 1000 steps with 2000 atoms Performance: 4.805 ns/day, 4.995 hours/ns, 55.612 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.72 | 17.72 | 17.72 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11889 | 0.11889 | 0.11889 | 0.0 | 0.66 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12826 | 0.12826 | 0.12826 | 0.0 | 0.71 Other | | 0.0149 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27469e+06 ave 1.27469e+06 max 1.27469e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274694 Ave neighs/atom = 637.347 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.483269097414, Press = -0.338353162045226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -7467.7043 -7467.7043 -7545.2239 -7545.2239 300.00895 300.00895 113210.43 113210.43 661.82097 661.82097 91000 -7469.9394 -7469.9394 -7546.5875 -7546.5875 296.63617 296.63617 113405.91 113405.91 -972.37897 -972.37897 Loop time of 19.5786 on 1 procs for 1000 steps with 2000 atoms Performance: 4.413 ns/day, 5.438 hours/ns, 51.076 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.157 | 19.157 | 19.157 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15835 | 0.15835 | 0.15835 | 0.0 | 0.81 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22868 | 0.22868 | 0.22868 | 0.0 | 1.17 Other | | 0.03474 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10638 ave 10638 max 10638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27592e+06 ave 1.27592e+06 max 1.27592e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275920 Ave neighs/atom = 637.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.466734033517, Press = -0.127025704239981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -7469.9394 -7469.9394 -7546.5875 -7546.5875 296.63617 296.63617 113405.91 113405.91 -972.37897 -972.37897 92000 -7471.5627 -7471.5627 -7546.139 -7546.139 288.61774 288.61774 113330.62 113330.62 -335.14968 -335.14968 Loop time of 18.0914 on 1 procs for 1000 steps with 2000 atoms Performance: 4.776 ns/day, 5.025 hours/ns, 55.275 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.729 | 17.729 | 17.729 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098239 | 0.098239 | 0.098239 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2492 | 0.2492 | 0.2492 | 0.0 | 1.38 Other | | 0.01476 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27431e+06 ave 1.27431e+06 max 1.27431e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274312 Ave neighs/atom = 637.156 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.443368097872, Press = -0.107637958611737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -7471.5627 -7471.5627 -7546.139 -7546.139 288.61774 288.61774 113330.62 113330.62 -335.14968 -335.14968 93000 -7473.8019 -7473.8019 -7549.0322 -7549.0322 291.1489 291.1489 113288.93 113288.93 -248.62342 -248.62342 Loop time of 16.9193 on 1 procs for 1000 steps with 2000 atoms Performance: 5.107 ns/day, 4.700 hours/ns, 59.104 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.698 | 16.698 | 16.698 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077734 | 0.077734 | 0.077734 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12872 | 0.12872 | 0.12872 | 0.0 | 0.76 Other | | 0.01472 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27481e+06 ave 1.27481e+06 max 1.27481e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274814 Ave neighs/atom = 637.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.444294642762, Press = -0.084081889821511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -7473.8019 -7473.8019 -7549.0322 -7549.0322 291.1489 291.1489 113288.93 113288.93 -248.62342 -248.62342 94000 -7469.1168 -7469.1168 -7543.7507 -7543.7507 288.84094 288.84094 113336.55 113336.55 -196.29798 -196.29798 Loop time of 17.2337 on 1 procs for 1000 steps with 2000 atoms Performance: 5.013 ns/day, 4.787 hours/ns, 58.026 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.972 | 16.972 | 16.972 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078068 | 0.078068 | 0.078068 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1681 | 0.1681 | 0.1681 | 0.0 | 0.98 Other | | 0.01503 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10642 ave 10642 max 10642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27551e+06 ave 1.27551e+06 max 1.27551e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275506 Ave neighs/atom = 637.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.41801916669, Press = -0.119424928911102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -7469.1168 -7469.1168 -7543.7507 -7543.7507 288.84094 288.84094 113336.55 113336.55 -196.29798 -196.29798 95000 -7473.5375 -7473.5375 -7548.2804 -7548.2804 289.26255 289.26255 113331.05 113331.05 -554.58166 -554.58166 Loop time of 16.8066 on 1 procs for 1000 steps with 2000 atoms Performance: 5.141 ns/day, 4.668 hours/ns, 59.501 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.505 | 16.505 | 16.505 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098125 | 0.098125 | 0.098125 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18877 | 0.18877 | 0.18877 | 0.0 | 1.12 Other | | 0.01483 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10642 ave 10642 max 10642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27449e+06 ave 1.27449e+06 max 1.27449e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274490 Ave neighs/atom = 637.245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.40099031169, Press = -0.132547415640066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -7473.5375 -7473.5375 -7548.2804 -7548.2804 289.26255 289.26255 113331.05 113331.05 -554.58166 -554.58166 96000 -7470.0753 -7470.0753 -7545.4925 -7545.4925 291.87255 291.87255 113227.81 113227.81 413.78228 413.78228 Loop time of 16.0634 on 1 procs for 1000 steps with 2000 atoms Performance: 5.379 ns/day, 4.462 hours/ns, 62.253 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.641 | 15.641 | 15.641 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19752 | 0.19752 | 0.19752 | 0.0 | 1.23 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18956 | 0.18956 | 0.18956 | 0.0 | 1.18 Other | | 0.03504 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27484e+06 ave 1.27484e+06 max 1.27484e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274836 Ave neighs/atom = 637.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.378932957858, Press = -0.0500665296872152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -7470.0753 -7470.0753 -7545.4925 -7545.4925 291.87255 291.87255 113227.81 113227.81 413.78228 413.78228 97000 -7472.667 -7472.667 -7548.1645 -7548.1645 292.18303 292.18303 113291.51 113291.51 -271.18482 -271.18482 Loop time of 16.9732 on 1 procs for 1000 steps with 2000 atoms Performance: 5.090 ns/day, 4.715 hours/ns, 58.916 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.721 | 16.721 | 16.721 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088378 | 0.088378 | 0.088378 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.88 Other | | 0.01477 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27578e+06 ave 1.27578e+06 max 1.27578e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275776 Ave neighs/atom = 637.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.372802367868, Press = -0.0166251213637116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -7472.667 -7472.667 -7548.1645 -7548.1645 292.18303 292.18303 113291.51 113291.51 -271.18482 -271.18482 98000 -7470.9854 -7470.9854 -7547.2412 -7547.2412 295.11805 295.11805 113288.18 113288.18 -161.87513 -161.87513 Loop time of 15.9423 on 1 procs for 1000 steps with 2000 atoms Performance: 5.420 ns/day, 4.428 hours/ns, 62.726 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.671 | 15.671 | 15.671 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11823 | 0.11823 | 0.11823 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13761 | 0.13761 | 0.13761 | 0.0 | 0.86 Other | | 0.015 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10660 ave 10660 max 10660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2751e+06 ave 1.2751e+06 max 1.2751e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275100 Ave neighs/atom = 637.55 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.368870113757, Press = -0.176486285539102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -7470.9854 -7470.9854 -7547.2412 -7547.2412 295.11805 295.11805 113288.18 113288.18 -161.87513 -161.87513 99000 -7470.2537 -7470.2537 -7544.3294 -7544.3294 286.6805 286.6805 113376.17 113376.17 -644.39847 -644.39847 Loop time of 17.6357 on 1 procs for 1000 steps with 2000 atoms Performance: 4.899 ns/day, 4.899 hours/ns, 56.703 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.258 | 17.258 | 17.258 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15379 | 0.15379 | 0.15379 | 0.0 | 0.87 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18917 | 0.18917 | 0.18917 | 0.0 | 1.07 Other | | 0.03486 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10625 ave 10625 max 10625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27527e+06 ave 1.27527e+06 max 1.27527e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275266 Ave neighs/atom = 637.633 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.39088390527, Press = -0.167945558020468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -7470.2537 -7470.2537 -7544.3294 -7544.3294 286.6805 286.6805 113376.17 113376.17 -644.39847 -644.39847 100000 -7472.3441 -7472.3441 -7547.6749 -7547.6749 291.53796 291.53796 113256.02 113256.02 88.560354 88.560354 Loop time of 18.6286 on 1 procs for 1000 steps with 2000 atoms Performance: 4.638 ns/day, 5.175 hours/ns, 53.681 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.286 | 18.286 | 18.286 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17813 | 0.17813 | 0.17813 | 0.0 | 0.96 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14988 | 0.14988 | 0.14988 | 0.0 | 0.80 Other | | 0.01468 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27454e+06 ave 1.27454e+06 max 1.27454e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274540 Ave neighs/atom = 637.27 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.410713283241, Press = -0.0542687823827753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -7472.3441 -7472.3441 -7547.6749 -7547.6749 291.53796 291.53796 113256.02 113256.02 88.560354 88.560354 101000 -7467.6091 -7467.6091 -7544.4075 -7544.4075 297.21774 297.21774 113268.81 113268.81 223.86049 223.86049 Loop time of 14.8163 on 1 procs for 1000 steps with 2000 atoms Performance: 5.831 ns/day, 4.116 hours/ns, 67.493 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.634 | 14.634 | 14.634 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058197 | 0.058197 | 0.058197 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10982 | 0.10982 | 0.10982 | 0.0 | 0.74 Other | | 0.01477 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10652 ave 10652 max 10652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27579e+06 ave 1.27579e+06 max 1.27579e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275790 Ave neighs/atom = 637.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.405781101905, Press = -0.119157633086509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -7467.6091 -7467.6091 -7544.4075 -7544.4075 297.21774 297.21774 113268.81 113268.81 223.86049 223.86049 102000 -7470.0696 -7470.0696 -7547.5964 -7547.5964 300.03649 300.03649 113243.82 113243.82 146.46401 146.46401 Loop time of 17.8579 on 1 procs for 1000 steps with 2000 atoms Performance: 4.838 ns/day, 4.961 hours/ns, 55.998 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.556 | 17.556 | 17.556 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096558 | 0.096558 | 0.096558 | 0.0 | 0.54 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15022 | 0.15022 | 0.15022 | 0.0 | 0.84 Other | | 0.0549 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10660 ave 10660 max 10660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27534e+06 ave 1.27534e+06 max 1.27534e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275340 Ave neighs/atom = 637.67 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.417538740104, Press = -0.290415794367419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -7470.0696 -7470.0696 -7547.5964 -7547.5964 300.03649 300.03649 113243.82 113243.82 146.46401 146.46401 103000 -7470.6387 -7470.6387 -7544.6023 -7544.6023 286.24647 286.24647 113305.5 113305.5 -42.208077 -42.208077 Loop time of 18.5706 on 1 procs for 1000 steps with 2000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.849 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.206 | 18.206 | 18.206 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078236 | 0.078236 | 0.078236 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23101 | 0.23101 | 0.23101 | 0.0 | 1.24 Other | | 0.05499 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10666 ave 10666 max 10666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27556e+06 ave 1.27556e+06 max 1.27556e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275560 Ave neighs/atom = 637.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.403842814042, Press = 0.0234590525751481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -7470.6387 -7470.6387 -7544.6023 -7544.6023 286.24647 286.24647 113305.5 113305.5 -42.208077 -42.208077 104000 -7471.4221 -7471.4221 -7545.4135 -7545.4135 286.35456 286.35456 113312.26 113312.26 -166.00465 -166.00465 Loop time of 15.6274 on 1 procs for 1000 steps with 2000 atoms Performance: 5.529 ns/day, 4.341 hours/ns, 63.990 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.299 | 15.299 | 15.299 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098627 | 0.098627 | 0.098627 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16081 | 0.16081 | 0.16081 | 0.0 | 1.03 Other | | 0.06919 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2751e+06 ave 1.2751e+06 max 1.2751e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275104 Ave neighs/atom = 637.552 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.420468943571, Press = -0.320964111508845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -7471.4221 -7471.4221 -7545.4135 -7545.4135 286.35456 286.35456 113312.26 113312.26 -166.00465 -166.00465 105000 -7467.2845 -7467.2845 -7544.6149 -7544.6149 299.2765 299.2765 113328.61 113328.61 -222.55827 -222.55827 Loop time of 14.4384 on 1 procs for 1000 steps with 2000 atoms Performance: 5.984 ns/day, 4.011 hours/ns, 69.260 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.186 | 14.186 | 14.186 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057467 | 0.057467 | 0.057467 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17056 | 0.17056 | 0.17056 | 0.0 | 1.18 Other | | 0.02479 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10675 ave 10675 max 10675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27491e+06 ave 1.27491e+06 max 1.27491e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274906 Ave neighs/atom = 637.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.43397137715, Press = -0.167706049122498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -7467.2845 -7467.2845 -7544.6149 -7544.6149 299.2765 299.2765 113328.61 113328.61 -222.55827 -222.55827 106000 -7471.2484 -7471.2484 -7547.4761 -7547.4761 295.00908 295.00908 113250.56 113250.56 124.41687 124.41687 Loop time of 17.2806 on 1 procs for 1000 steps with 2000 atoms Performance: 5.000 ns/day, 4.800 hours/ns, 57.868 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.017 | 17.017 | 17.017 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11931 | 0.11931 | 0.11931 | 0.0 | 0.69 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1293 | 0.1293 | 0.1293 | 0.0 | 0.75 Other | | 0.01492 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27488e+06 ave 1.27488e+06 max 1.27488e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274884 Ave neighs/atom = 637.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.44095549798, Press = -0.123826966080485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -7471.2484 -7471.2484 -7547.4761 -7547.4761 295.00908 295.00908 113250.56 113250.56 124.41687 124.41687 107000 -7471.3845 -7471.3845 -7545.3384 -7545.3384 286.20939 286.20939 113190.74 113190.74 742.74611 742.74611 Loop time of 19.3809 on 1 procs for 1000 steps with 2000 atoms Performance: 4.458 ns/day, 5.384 hours/ns, 51.597 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.998 | 18.998 | 18.998 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15921 | 0.15921 | 0.15921 | 0.0 | 0.82 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16842 | 0.16842 | 0.16842 | 0.0 | 0.87 Other | | 0.05488 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10676 ave 10676 max 10676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27572e+06 ave 1.27572e+06 max 1.27572e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275716 Ave neighs/atom = 637.858 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.448253384184, Press = -0.201196570462076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -7471.3845 -7471.3845 -7545.3384 -7545.3384 286.20939 286.20939 113190.74 113190.74 742.74611 742.74611 108000 -7466.9591 -7466.9591 -7544.1202 -7544.1202 298.6212 298.6212 113395.25 113395.25 -750.07172 -750.07172 Loop time of 19.085 on 1 procs for 1000 steps with 2000 atoms Performance: 4.527 ns/day, 5.301 hours/ns, 52.397 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.661 | 18.661 | 18.661 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1793 | 0.1793 | 0.1793 | 0.0 | 0.94 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.18995 | 0.18995 | 0.18995 | 0.0 | 1.00 Other | | 0.05504 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10670 ave 10670 max 10670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27608e+06 ave 1.27608e+06 max 1.27608e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276078 Ave neighs/atom = 638.039 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.466146491494, Press = -0.143318038798475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -7466.9591 -7466.9591 -7544.1202 -7544.1202 298.6212 298.6212 113395.25 113395.25 -750.07172 -750.07172 109000 -7470.7085 -7470.7085 -7547.0481 -7547.0481 295.44213 295.44213 113304.13 113304.13 -251.7779 -251.7779 Loop time of 19.2535 on 1 procs for 1000 steps with 2000 atoms Performance: 4.487 ns/day, 5.348 hours/ns, 51.939 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.869 | 18.869 | 18.869 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099108 | 0.099108 | 0.099108 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25003 | 0.25003 | 0.25003 | 0.0 | 1.30 Other | | 0.03522 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27391e+06 ave 1.27391e+06 max 1.27391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1273914 Ave neighs/atom = 636.957 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.470428904379, Press = -0.287792237522929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -7470.7085 -7470.7085 -7547.0481 -7547.0481 295.44213 295.44213 113304.13 113304.13 -251.7779 -251.7779 110000 -7466.7938 -7466.7938 -7545.1434 -7545.1434 303.22114 303.22114 113242.98 113242.98 401.53957 401.53957 Loop time of 17.1061 on 1 procs for 1000 steps with 2000 atoms Performance: 5.051 ns/day, 4.752 hours/ns, 58.459 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.822 | 16.822 | 16.822 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07898 | 0.07898 | 0.07898 | 0.0 | 0.46 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17032 | 0.17032 | 0.17032 | 0.0 | 1.00 Other | | 0.03501 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27511e+06 ave 1.27511e+06 max 1.27511e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275108 Ave neighs/atom = 637.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.483928901098, Press = -0.137244067285447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -7466.7938 -7466.7938 -7545.1434 -7545.1434 303.22114 303.22114 113242.98 113242.98 401.53957 401.53957 111000 -7471.0304 -7471.0304 -7545.8423 -7545.8423 289.52986 289.52986 113298.09 113298.09 -121.1008 -121.1008 Loop time of 13.214 on 1 procs for 1000 steps with 2000 atoms Performance: 6.539 ns/day, 3.671 hours/ns, 75.677 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.011 | 13.011 | 13.011 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059079 | 0.059079 | 0.059079 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12904 | 0.12904 | 0.12904 | 0.0 | 0.98 Other | | 0.01473 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10658 ave 10658 max 10658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27539e+06 ave 1.27539e+06 max 1.27539e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275390 Ave neighs/atom = 637.695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.487167205433, Press = -0.159134101090515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -7471.0304 -7471.0304 -7545.8423 -7545.8423 289.52986 289.52986 113298.09 113298.09 -121.1008 -121.1008 112000 -7466.5094 -7466.5094 -7545.2564 -7545.2564 304.75896 304.75896 113184.11 113184.11 836.82587 836.82587 Loop time of 17.398 on 1 procs for 1000 steps with 2000 atoms Performance: 4.966 ns/day, 4.833 hours/ns, 57.478 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.097 | 17.097 | 17.097 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1186 | 0.1186 | 0.1186 | 0.0 | 0.68 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16786 | 0.16786 | 0.16786 | 0.0 | 0.96 Other | | 0.01476 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27552e+06 ave 1.27552e+06 max 1.27552e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275522 Ave neighs/atom = 637.761 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.501459953817, Press = -0.146934599622157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -7466.5094 -7466.5094 -7545.2564 -7545.2564 304.75896 304.75896 113184.11 113184.11 836.82587 836.82587 113000 -7469.0859 -7469.0859 -7545.169 -7545.169 294.4492 294.4492 113256.9 113256.9 269.77067 269.77067 Loop time of 20.1259 on 1 procs for 1000 steps with 2000 atoms Performance: 4.293 ns/day, 5.591 hours/ns, 49.687 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.804 | 19.804 | 19.804 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10044 | 0.10044 | 0.10044 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18619 | 0.18619 | 0.18619 | 0.0 | 0.93 Other | | 0.03496 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10670 ave 10670 max 10670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27649e+06 ave 1.27649e+06 max 1.27649e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276490 Ave neighs/atom = 638.245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.504644725232, Press = -0.119293470279443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -7469.0859 -7469.0859 -7545.169 -7545.169 294.4492 294.4492 113256.9 113256.9 269.77067 269.77067 114000 -7466.7442 -7466.7442 -7545.96 -7545.96 306.57301 306.57301 113278.89 113278.89 91.468161 91.468161 Loop time of 20.0279 on 1 procs for 1000 steps with 2000 atoms Performance: 4.314 ns/day, 5.563 hours/ns, 49.930 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.748 | 19.748 | 19.748 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12004 | 0.12004 | 0.12004 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14536 | 0.14536 | 0.14536 | 0.0 | 0.73 Other | | 0.01479 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10675 ave 10675 max 10675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27557e+06 ave 1.27557e+06 max 1.27557e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275572 Ave neighs/atom = 637.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.500047781254, Press = -0.0591116345025474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -7466.7442 -7466.7442 -7545.96 -7545.96 306.57301 306.57301 113278.89 113278.89 91.468161 91.468161 115000 -7470.9827 -7470.9827 -7547.1007 -7547.1007 294.58482 294.58482 113113.78 113113.78 1175.0787 1175.0787 Loop time of 19.9828 on 1 procs for 1000 steps with 2000 atoms Performance: 4.324 ns/day, 5.551 hours/ns, 50.043 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.602 | 19.602 | 19.602 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14023 | 0.14023 | 0.14023 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22588 | 0.22588 | 0.22588 | 0.0 | 1.13 Other | | 0.01499 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27533e+06 ave 1.27533e+06 max 1.27533e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275332 Ave neighs/atom = 637.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.510287869494, Press = -0.132566326355288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -7470.9827 -7470.9827 -7547.1007 -7547.1007 294.58482 294.58482 113113.78 113113.78 1175.0787 1175.0787 116000 -7466.7502 -7466.7502 -7544.9751 -7544.9751 302.73846 302.73846 113395.02 113395.02 -724.09639 -724.09639 Loop time of 18.3448 on 1 procs for 1000 steps with 2000 atoms Performance: 4.710 ns/day, 5.096 hours/ns, 54.511 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.102 | 18.102 | 18.102 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10159 | 0.10159 | 0.10159 | 0.0 | 0.55 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10596 | 0.10596 | 0.10596 | 0.0 | 0.58 Other | | 0.0348 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10660 ave 10660 max 10660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27658e+06 ave 1.27658e+06 max 1.27658e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276578 Ave neighs/atom = 638.289 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.526807799987, Press = -0.209755251752467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -7466.7502 -7466.7502 -7544.9751 -7544.9751 302.73846 302.73846 113395.02 113395.02 -724.09639 -724.09639 117000 -7470.5471 -7470.5471 -7546.9038 -7546.9038 295.50829 295.50829 113184.34 113184.34 627.4882 627.4882 Loop time of 16.0943 on 1 procs for 1000 steps with 2000 atoms Performance: 5.368 ns/day, 4.471 hours/ns, 62.134 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.874 | 15.874 | 15.874 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10001 | 0.10001 | 0.10001 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10564 | 0.10564 | 0.10564 | 0.0 | 0.66 Other | | 0.01462 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27445e+06 ave 1.27445e+06 max 1.27445e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274450 Ave neighs/atom = 637.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.544871613251, Press = -0.104137249294652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -7470.5471 -7470.5471 -7546.9038 -7546.9038 295.50829 295.50829 113184.34 113184.34 627.4882 627.4882 118000 -7471.2215 -7471.2215 -7546.7444 -7546.7444 292.28148 292.28148 113294.25 113294.25 -135.41151 -135.41151 Loop time of 13.4024 on 1 procs for 1000 steps with 2000 atoms Performance: 6.447 ns/day, 3.723 hours/ns, 74.613 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.186 | 13.186 | 13.186 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095182 | 0.095182 | 0.095182 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10638 | 0.10638 | 0.10638 | 0.0 | 0.79 Other | | 0.01513 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27631e+06 ave 1.27631e+06 max 1.27631e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276314 Ave neighs/atom = 638.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.52562184981, Press = -0.00333425147535225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -7471.2215 -7471.2215 -7546.7444 -7546.7444 292.28148 292.28148 113294.25 113294.25 -135.41151 -135.41151 119000 -7471.6023 -7471.6023 -7547.66 -7547.66 294.35117 294.35117 113193.08 113193.08 589.46833 589.46833 Loop time of 18.8337 on 1 procs for 1000 steps with 2000 atoms Performance: 4.588 ns/day, 5.232 hours/ns, 53.096 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.532 | 18.532 | 18.532 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11988 | 0.11988 | 0.11988 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14646 | 0.14646 | 0.14646 | 0.0 | 0.78 Other | | 0.03497 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10660 ave 10660 max 10660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2754e+06 ave 1.2754e+06 max 1.2754e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275404 Ave neighs/atom = 637.702 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.518467805604, Press = -0.261200128235824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -7471.6023 -7471.6023 -7547.66 -7547.66 294.35117 294.35117 113193.08 113193.08 589.46833 589.46833 120000 -7470.0872 -7470.0872 -7546.7469 -7546.7469 296.68092 296.68092 113372.87 113372.87 -673.11413 -673.11413 Loop time of 16.8782 on 1 procs for 1000 steps with 2000 atoms Performance: 5.119 ns/day, 4.688 hours/ns, 59.248 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.608 | 16.608 | 16.608 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099492 | 0.099492 | 0.099492 | 0.0 | 0.59 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.15615 | 0.15615 | 0.15615 | 0.0 | 0.93 Other | | 0.01472 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27624e+06 ave 1.27624e+06 max 1.27624e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276236 Ave neighs/atom = 638.118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.490453626506, Press = -0.0688970222365951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -7470.0872 -7470.0872 -7546.7469 -7546.7469 296.68092 296.68092 113372.87 113372.87 -673.11413 -673.11413 121000 -7470.8077 -7470.8077 -7545.4411 -7545.4411 288.83871 288.83871 113319.43 113319.43 -226.61572 -226.61572 Loop time of 19.742 on 1 procs for 1000 steps with 2000 atoms Performance: 4.376 ns/day, 5.484 hours/ns, 50.653 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.521 | 19.521 | 19.521 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079702 | 0.079702 | 0.079702 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10672 | 0.10672 | 0.10672 | 0.0 | 0.54 Other | | 0.03501 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27418e+06 ave 1.27418e+06 max 1.27418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274182 Ave neighs/atom = 637.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.487792948064, Press = -0.118795793597738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -7470.8077 -7470.8077 -7545.4411 -7545.4411 288.83871 288.83871 113319.43 113319.43 -226.61572 -226.61572 122000 -7471.8915 -7471.8915 -7546.1339 -7546.1339 287.32562 287.32562 113222.04 113222.04 447.02477 447.02477 Loop time of 18.3839 on 1 procs for 1000 steps with 2000 atoms Performance: 4.700 ns/day, 5.107 hours/ns, 54.395 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.083 | 18.083 | 18.083 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10946 | 0.10946 | 0.10946 | 0.0 | 0.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17667 | 0.17667 | 0.17667 | 0.0 | 0.96 Other | | 0.0148 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27483e+06 ave 1.27483e+06 max 1.27483e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274826 Ave neighs/atom = 637.413 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.493163704315, Press = -0.168003077796284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -7471.8915 -7471.8915 -7546.1339 -7546.1339 287.32562 287.32562 113222.04 113222.04 447.02477 447.02477 123000 -7469.539 -7469.539 -7544.3846 -7544.3846 289.66009 289.66009 113327.11 113327.11 -177.97272 -177.97272 Loop time of 17.1799 on 1 procs for 1000 steps with 2000 atoms Performance: 5.029 ns/day, 4.772 hours/ns, 58.208 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.92 | 16.92 | 16.92 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098909 | 0.098909 | 0.098909 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14624 | 0.14624 | 0.14624 | 0.0 | 0.85 Other | | 0.01478 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27579e+06 ave 1.27579e+06 max 1.27579e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275790 Ave neighs/atom = 637.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.480823017671, Press = -0.140166006153119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -7469.539 -7469.539 -7544.3846 -7544.3846 289.66009 289.66009 113327.11 113327.11 -177.97272 -177.97272 124000 -7472.1328 -7472.1328 -7547.455 -7547.455 291.50482 291.50482 113275.34 113275.34 -130.24126 -130.24126 Loop time of 17.8023 on 1 procs for 1000 steps with 2000 atoms Performance: 4.853 ns/day, 4.945 hours/ns, 56.173 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.621 | 17.621 | 17.621 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078814 | 0.078814 | 0.078814 | 0.0 | 0.44 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.087397 | 0.087397 | 0.087397 | 0.0 | 0.49 Other | | 0.01478 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10638 ave 10638 max 10638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2753e+06 ave 1.2753e+06 max 1.2753e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275298 Ave neighs/atom = 637.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.474893131041, Press = -0.14110197071629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -7472.1328 -7472.1328 -7547.455 -7547.455 291.50482 291.50482 113275.34 113275.34 -130.24126 -130.24126 125000 -7469.0944 -7469.0944 -7545.9384 -7545.9384 297.39394 297.39394 113317.46 113317.46 -174.94998 -174.94998 Loop time of 16.6832 on 1 procs for 1000 steps with 2000 atoms Performance: 5.179 ns/day, 4.634 hours/ns, 59.941 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.392 | 16.392 | 16.392 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08822 | 0.08822 | 0.08822 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18855 | 0.18855 | 0.18855 | 0.0 | 1.13 Other | | 0.01477 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27494e+06 ave 1.27494e+06 max 1.27494e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274936 Ave neighs/atom = 637.468 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.487826973113, Press = -0.115086668983126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -7469.0944 -7469.0944 -7545.9384 -7545.9384 297.39394 297.39394 113317.46 113317.46 -174.94998 -174.94998 126000 -7470.5058 -7470.5058 -7544.4354 -7544.4354 286.11509 286.11509 113208.21 113208.21 660.12231 660.12231 Loop time of 15.6451 on 1 procs for 1000 steps with 2000 atoms Performance: 5.522 ns/day, 4.346 hours/ns, 63.918 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.303 | 15.303 | 15.303 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098494 | 0.098494 | 0.098494 | 0.0 | 0.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16832 | 0.16832 | 0.16832 | 0.0 | 1.08 Other | | 0.0748 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10660 ave 10660 max 10660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27493e+06 ave 1.27493e+06 max 1.27493e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274930 Ave neighs/atom = 637.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.489843575669, Press = -0.145781498051571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -7470.5058 -7470.5058 -7544.4354 -7544.4354 286.11509 286.11509 113208.21 113208.21 660.12231 660.12231 127000 -7468.9608 -7468.9608 -7544.0973 -7544.0973 290.78596 290.78596 113421.75 113421.75 -902.43249 -902.43249 Loop time of 16.1901 on 1 procs for 1000 steps with 2000 atoms Performance: 5.337 ns/day, 4.497 hours/ns, 61.766 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.927 | 15.927 | 15.927 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078119 | 0.078119 | 0.078119 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15057 | 0.15057 | 0.15057 | 0.0 | 0.93 Other | | 0.03483 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2761e+06 ave 1.2761e+06 max 1.2761e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276100 Ave neighs/atom = 638.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.490913142844, Press = -0.256888665910264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -7468.9608 -7468.9608 -7544.0973 -7544.0973 290.78596 290.78596 113421.75 113421.75 -902.43249 -902.43249 128000 -7470.6254 -7470.6254 -7547.411 -7547.411 297.16838 297.16838 113350.8 113350.8 -643.32496 -643.32496 Loop time of 19.7638 on 1 procs for 1000 steps with 2000 atoms Performance: 4.372 ns/day, 5.490 hours/ns, 50.597 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.481 | 19.481 | 19.481 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099407 | 0.099407 | 0.099407 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16856 | 0.16856 | 0.16856 | 0.0 | 0.85 Other | | 0.01484 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27389e+06 ave 1.27389e+06 max 1.27389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1273886 Ave neighs/atom = 636.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.491930361525, Press = -0.0472007447381285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -7470.6254 -7470.6254 -7547.411 -7547.411 297.16838 297.16838 113350.8 113350.8 -643.32496 -643.32496 129000 -7471.0772 -7471.0772 -7546.0133 -7546.0133 290.01052 290.01052 113255.18 113255.18 197.1073 197.1073 Loop time of 20.0254 on 1 procs for 1000 steps with 2000 atoms Performance: 4.315 ns/day, 5.563 hours/ns, 49.937 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.621 | 19.621 | 19.621 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1205 | 0.1205 | 0.1205 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26905 | 0.26905 | 0.26905 | 0.0 | 1.34 Other | | 0.01505 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10653 ave 10653 max 10653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27452e+06 ave 1.27452e+06 max 1.27452e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274518 Ave neighs/atom = 637.259 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.496126368558, Press = -0.258354295819702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -7471.0772 -7471.0772 -7546.0133 -7546.0133 290.01052 290.01052 113255.18 113255.18 197.1073 197.1073 130000 -7468.9872 -7468.9872 -7545.2631 -7545.2631 295.19559 295.19559 113255.12 113255.12 354.66571 354.66571 Loop time of 19.9753 on 1 procs for 1000 steps with 2000 atoms Performance: 4.325 ns/day, 5.549 hours/ns, 50.062 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.662 | 19.662 | 19.662 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059812 | 0.059812 | 0.059812 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21803 | 0.21803 | 0.21803 | 0.0 | 1.09 Other | | 0.03498 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27555e+06 ave 1.27555e+06 max 1.27555e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275548 Ave neighs/atom = 637.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.475519625536, Press = -0.122871262691082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -7468.9872 -7468.9872 -7545.2631 -7545.2631 295.19559 295.19559 113255.12 113255.12 354.66571 354.66571 131000 -7472.2833 -7472.2833 -7546.5519 -7546.5519 287.42721 287.42721 113311.34 113311.34 -349.87085 -349.87085 Loop time of 19.1792 on 1 procs for 1000 steps with 2000 atoms Performance: 4.505 ns/day, 5.328 hours/ns, 52.140 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.836 | 18.836 | 18.836 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099816 | 0.099816 | 0.099816 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18864 | 0.18864 | 0.18864 | 0.0 | 0.98 Other | | 0.05501 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10653 ave 10653 max 10653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27595e+06 ave 1.27595e+06 max 1.27595e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275950 Ave neighs/atom = 637.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.471703821544, Press = -0.150184744967786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -7472.2833 -7472.2833 -7546.5519 -7546.5519 287.42721 287.42721 113311.34 113311.34 -349.87085 -349.87085 132000 -7468.3531 -7468.3531 -7545.9661 -7545.9661 300.37035 300.37035 113297.79 113297.79 -50.10116 -50.10116 Loop time of 17.5579 on 1 procs for 1000 steps with 2000 atoms Performance: 4.921 ns/day, 4.877 hours/ns, 56.954 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.226 | 17.226 | 17.226 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13895 | 0.13895 | 0.13895 | 0.0 | 0.79 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14857 | 0.14857 | 0.14857 | 0.0 | 0.85 Other | | 0.0448 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10653 ave 10653 max 10653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27461e+06 ave 1.27461e+06 max 1.27461e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274612 Ave neighs/atom = 637.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.462949378602, Press = -0.0968048018444519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -7468.3531 -7468.3531 -7545.9661 -7545.9661 300.37035 300.37035 113297.79 113297.79 -50.10116 -50.10116 133000 -7471.685 -7471.685 -7546.1907 -7546.1907 288.34506 288.34506 113271.82 113271.82 -59.323341 -59.323341 Loop time of 17.6725 on 1 procs for 1000 steps with 2000 atoms Performance: 4.889 ns/day, 4.909 hours/ns, 56.585 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.45 | 17.45 | 17.45 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078557 | 0.078557 | 0.078557 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10924 | 0.10924 | 0.10924 | 0.0 | 0.62 Other | | 0.03486 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27532e+06 ave 1.27532e+06 max 1.27532e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275324 Ave neighs/atom = 637.662 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.46209740255, Press = -0.176049123440894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -7471.685 -7471.685 -7546.1907 -7546.1907 288.34506 288.34506 113271.82 113271.82 -59.323341 -59.323341 134000 -7468.2888 -7468.2888 -7544.7041 -7544.7041 295.73513 295.73513 113282.45 113282.45 123.38663 123.38663 Loop time of 15.9139 on 1 procs for 1000 steps with 2000 atoms Performance: 5.429 ns/day, 4.421 hours/ns, 62.838 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.672 | 15.672 | 15.672 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058939 | 0.058939 | 0.058939 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16754 | 0.16754 | 0.16754 | 0.0 | 1.05 Other | | 0.01497 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27529e+06 ave 1.27529e+06 max 1.27529e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275286 Ave neighs/atom = 637.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.469543641403, Press = -0.277641995649004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -7468.2888 -7468.2888 -7544.7041 -7544.7041 295.73513 295.73513 113282.45 113282.45 123.38663 123.38663 135000 -7470.9429 -7470.9429 -7547.0188 -7547.0188 294.42126 294.42126 113221.33 113221.33 333.25572 333.25572 Loop time of 15.9798 on 1 procs for 1000 steps with 2000 atoms Performance: 5.407 ns/day, 4.439 hours/ns, 62.579 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.758 | 15.758 | 15.758 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058799 | 0.058799 | 0.058799 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12839 | 0.12839 | 0.12839 | 0.0 | 0.80 Other | | 0.03477 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27564e+06 ave 1.27564e+06 max 1.27564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275638 Ave neighs/atom = 637.819 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.465206639636, Press = -0.00950035790088354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -7470.9429 -7470.9429 -7547.0188 -7547.0188 294.42126 294.42126 113221.33 113221.33 333.25572 333.25572 136000 -7468.6617 -7468.6617 -7544.8995 -7544.8995 295.04791 295.04791 113350.47 113350.47 -479.29283 -479.29283 Loop time of 17.4837 on 1 procs for 1000 steps with 2000 atoms Performance: 4.942 ns/day, 4.857 hours/ns, 57.196 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.171 | 17.171 | 17.171 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11908 | 0.11908 | 0.11908 | 0.0 | 0.68 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15916 | 0.15916 | 0.15916 | 0.0 | 0.91 Other | | 0.03495 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27628e+06 ave 1.27628e+06 max 1.27628e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276280 Ave neighs/atom = 638.14 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.462400811091, Press = -0.255975613432224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -7468.6617 -7468.6617 -7544.8995 -7544.8995 295.04791 295.04791 113350.47 113350.47 -479.29283 -479.29283 137000 -7472.624 -7472.624 -7546.7394 -7546.7394 286.83417 286.83417 113173.67 113173.67 805.58432 805.58432 Loop time of 17.4906 on 1 procs for 1000 steps with 2000 atoms Performance: 4.940 ns/day, 4.858 hours/ns, 57.174 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.267 | 17.267 | 17.267 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080446 | 0.080446 | 0.080446 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12846 | 0.12846 | 0.12846 | 0.0 | 0.73 Other | | 0.01492 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27483e+06 ave 1.27483e+06 max 1.27483e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274834 Ave neighs/atom = 637.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.455412795308, Press = -0.0697200036972339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -7472.624 -7472.624 -7546.7394 -7546.7394 286.83417 286.83417 113173.67 113173.67 805.58432 805.58432 138000 -7470.1917 -7470.1917 -7547.1666 -7547.1666 297.90089 297.90089 113306.22 113306.22 -314.71388 -314.71388 Loop time of 15.4646 on 1 procs for 1000 steps with 2000 atoms Performance: 5.587 ns/day, 4.296 hours/ns, 64.664 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.202 | 15.202 | 15.202 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11949 | 0.11949 | 0.11949 | 0.0 | 0.77 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10782 | 0.10782 | 0.10782 | 0.0 | 0.70 Other | | 0.0348 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27606e+06 ave 1.27606e+06 max 1.27606e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276058 Ave neighs/atom = 638.029 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.443843714856, Press = -0.228198798334035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -7470.1917 -7470.1917 -7547.1666 -7547.1666 297.90089 297.90089 113306.22 113306.22 -314.71388 -314.71388 139000 -7472.707 -7472.707 -7547.7994 -7547.7994 290.61514 290.61514 113234.66 113234.66 241.93233 241.93233 Loop time of 15.9458 on 1 procs for 1000 steps with 2000 atoms Performance: 5.418 ns/day, 4.429 hours/ns, 62.713 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.703 | 15.703 | 15.703 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11867 | 0.11867 | 0.11867 | 0.0 | 0.74 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.10919 | 0.10919 | 0.10919 | 0.0 | 0.68 Other | | 0.01488 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27518e+06 ave 1.27518e+06 max 1.27518e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275176 Ave neighs/atom = 637.588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.438508078209, Press = -0.150132494343103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -7472.707 -7472.707 -7547.7994 -7547.7994 290.61514 290.61514 113234.66 113234.66 241.93233 241.93233 140000 -7469.4968 -7469.4968 -7545.4113 -7545.4113 293.79679 293.79679 113239.12 113239.12 333.56358 333.56358 Loop time of 15.023 on 1 procs for 1000 steps with 2000 atoms Performance: 5.751 ns/day, 4.173 hours/ns, 66.565 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.78 | 14.78 | 14.78 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078431 | 0.078431 | 0.078431 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14966 | 0.14966 | 0.14966 | 0.0 | 1.00 Other | | 0.01532 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10645 ave 10645 max 10645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27598e+06 ave 1.27598e+06 max 1.27598e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275976 Ave neighs/atom = 637.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.431548117616, Press = -0.190127861510254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -7469.4968 -7469.4968 -7545.4113 -7545.4113 293.79679 293.79679 113239.12 113239.12 333.56358 333.56358 141000 -7471.0692 -7471.0692 -7547.769 -7547.769 296.83638 296.83638 113323.62 113323.62 -451.35356 -451.35356 Loop time of 15.4802 on 1 procs for 1000 steps with 2000 atoms Performance: 5.581 ns/day, 4.300 hours/ns, 64.599 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.198 | 15.198 | 15.198 | 0.0 | 98.18 Neigh | 0.080619 | 0.080619 | 0.080619 | 0.0 | 0.52 Comm | 0.058393 | 0.058393 | 0.058393 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12849 | 0.12849 | 0.12849 | 0.0 | 0.83 Other | | 0.01474 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27422e+06 ave 1.27422e+06 max 1.27422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274216 Ave neighs/atom = 637.108 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.431476974251, Press = -0.126754977535358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -7471.0692 -7471.0692 -7547.769 -7547.769 296.83638 296.83638 113323.62 113323.62 -451.35356 -451.35356 142000 -7470.0147 -7470.0147 -7546.8981 -7546.8981 297.54704 297.54704 113279.18 113279.18 -11.818385 -11.818385 Loop time of 15.595 on 1 procs for 1000 steps with 2000 atoms Performance: 5.540 ns/day, 4.332 hours/ns, 64.123 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.323 | 15.323 | 15.323 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099245 | 0.099245 | 0.099245 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15793 | 0.15793 | 0.15793 | 0.0 | 1.01 Other | | 0.01482 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27512e+06 ave 1.27512e+06 max 1.27512e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275124 Ave neighs/atom = 637.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.4293924456, Press = -0.10280906802647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -7470.0147 -7470.0147 -7546.8981 -7546.8981 297.54704 297.54704 113279.18 113279.18 -11.818385 -11.818385 143000 -7476.0053 -7476.0053 -7549.9309 -7549.9309 286.09955 286.09955 113256.18 113256.18 -163.57198 -163.57198 Loop time of 14.5833 on 1 procs for 1000 steps with 2000 atoms Performance: 5.925 ns/day, 4.051 hours/ns, 68.572 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.341 | 14.341 | 14.341 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058301 | 0.058301 | 0.058301 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10898 | 0.10898 | 0.10898 | 0.0 | 0.75 Other | | 0.07484 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27541e+06 ave 1.27541e+06 max 1.27541e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275412 Ave neighs/atom = 637.706 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.411671847608, Press = -0.103523428538241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -7476.0053 -7476.0053 -7549.9309 -7549.9309 286.09955 286.09955 113256.18 113256.18 -163.57198 -163.57198 144000 -7468.3309 -7468.3309 -7545.1406 -7545.1406 297.26142 297.26142 113236.54 113236.54 489.67204 489.67204 Loop time of 16.4884 on 1 procs for 1000 steps with 2000 atoms Performance: 5.240 ns/day, 4.580 hours/ns, 60.649 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.286 | 16.286 | 16.286 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058998 | 0.058998 | 0.058998 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12905 | 0.12905 | 0.12905 | 0.0 | 0.78 Other | | 0.01479 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10670 ave 10670 max 10670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27535e+06 ave 1.27535e+06 max 1.27535e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275348 Ave neighs/atom = 637.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.394390774258, Press = -0.19627765559477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -7468.3309 -7468.3309 -7545.1406 -7545.1406 297.26142 297.26142 113236.54 113236.54 489.67204 489.67204 145000 -7471.0892 -7471.0892 -7545.8973 -7545.8973 289.51526 289.51526 113464.59 113464.59 -1417.0645 -1417.0645 Loop time of 16.4853 on 1 procs for 1000 steps with 2000 atoms Performance: 5.241 ns/day, 4.579 hours/ns, 60.660 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.198 | 16.198 | 16.198 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098503 | 0.098503 | 0.098503 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1534 | 0.1534 | 0.1534 | 0.0 | 0.93 Other | | 0.03484 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10642 ave 10642 max 10642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27564e+06 ave 1.27564e+06 max 1.27564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275640 Ave neighs/atom = 637.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.393920315003, Press = -0.114324180592786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -7471.0892 -7471.0892 -7545.8973 -7545.8973 289.51526 289.51526 113464.59 113464.59 -1417.0645 -1417.0645 146000 -7469.9213 -7469.9213 -7547.2017 -7547.2017 299.08314 299.08314 113323.93 113323.93 -379.17902 -379.17902 Loop time of 17.7805 on 1 procs for 1000 steps with 2000 atoms Performance: 4.859 ns/day, 4.939 hours/ns, 56.241 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.528 | 17.528 | 17.528 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098488 | 0.098488 | 0.098488 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.089019 | 0.089019 | 0.089019 | 0.0 | 0.50 Other | | 0.06486 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10640 ave 10640 max 10640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27327e+06 ave 1.27327e+06 max 1.27327e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1273268 Ave neighs/atom = 636.634 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.391033379109, Press = -0.0826536140665274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -7469.9213 -7469.9213 -7547.2017 -7547.2017 299.08314 299.08314 113323.93 113323.93 -379.17902 -379.17902 147000 -7470.3807 -7470.3807 -7544.0112 -7544.0112 284.95747 284.95747 113204.23 113204.23 678.74095 678.74095 Loop time of 15.0543 on 1 procs for 1000 steps with 2000 atoms Performance: 5.739 ns/day, 4.182 hours/ns, 66.426 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.832 | 14.832 | 14.832 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078582 | 0.078582 | 0.078582 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12912 | 0.12912 | 0.12912 | 0.0 | 0.86 Other | | 0.01482 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27545e+06 ave 1.27545e+06 max 1.27545e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275454 Ave neighs/atom = 637.727 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.37560797628, Press = -0.102743861076804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -7470.3807 -7470.3807 -7544.0112 -7544.0112 284.95747 284.95747 113204.23 113204.23 678.74095 678.74095 148000 -7470.9363 -7470.9363 -7547.1002 -7547.1002 294.76216 294.76216 113340.82 113340.82 -550.44914 -550.44914 Loop time of 14.1493 on 1 procs for 1000 steps with 2000 atoms Performance: 6.106 ns/day, 3.930 hours/ns, 70.675 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.968 | 13.968 | 13.968 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058096 | 0.058096 | 0.058096 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10864 | 0.10864 | 0.10864 | 0.0 | 0.77 Other | | 0.01485 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27607e+06 ave 1.27607e+06 max 1.27607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276066 Ave neighs/atom = 638.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.386682259103, Press = -0.161476301727001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -7470.9363 -7470.9363 -7547.1002 -7547.1002 294.76216 294.76216 113340.82 113340.82 -550.44914 -550.44914 149000 -7469.3848 -7469.3848 -7545.5751 -7545.5751 294.86416 294.86416 113233.27 113233.27 470.41621 470.41621 Loop time of 16.1945 on 1 procs for 1000 steps with 2000 atoms Performance: 5.335 ns/day, 4.498 hours/ns, 61.749 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.85 | 15.85 | 15.85 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11938 | 0.11938 | 0.11938 | 0.0 | 0.74 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18998 | 0.18998 | 0.18998 | 0.0 | 1.17 Other | | 0.03511 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10670 ave 10670 max 10670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2747e+06 ave 1.2747e+06 max 1.2747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274696 Ave neighs/atom = 637.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.391692959462, Press = -0.109576026105867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -7469.3848 -7469.3848 -7545.5751 -7545.5751 294.86416 294.86416 113233.27 113233.27 470.41621 470.41621 150000 -7470.8249 -7470.8249 -7548.2263 -7548.2263 299.55147 299.55147 113203.05 113203.05 389.24741 389.24741 Loop time of 14.6443 on 1 procs for 1000 steps with 2000 atoms Performance: 5.900 ns/day, 4.068 hours/ns, 68.286 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.462 | 14.462 | 14.462 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078864 | 0.078864 | 0.078864 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088592 | 0.088592 | 0.088592 | 0.0 | 0.60 Other | | 0.01467 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10646 ave 10646 max 10646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27598e+06 ave 1.27598e+06 max 1.27598e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275978 Ave neighs/atom = 637.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.400999484866, Press = -0.138499413770297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -7470.8249 -7470.8249 -7548.2263 -7548.2263 299.55147 299.55147 113203.05 113203.05 389.24741 389.24741 151000 -7469.5702 -7469.5702 -7546.6586 -7546.6586 298.33994 298.33994 113207.62 113207.62 594.23003 594.23003 Loop time of 14.8757 on 1 procs for 1000 steps with 2000 atoms Performance: 5.808 ns/day, 4.132 hours/ns, 67.224 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.6 | 14.6 | 14.6 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078537 | 0.078537 | 0.078537 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18214 | 0.18214 | 0.18214 | 0.0 | 1.22 Other | | 0.01474 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2758e+06 ave 1.2758e+06 max 1.2758e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275796 Ave neighs/atom = 637.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.395264267243, Press = -0.0964136823921072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -7469.5702 -7469.5702 -7546.6586 -7546.6586 298.33994 298.33994 113207.62 113207.62 594.23003 594.23003 152000 -7474.8786 -7474.8786 -7546.2018 -7546.2018 276.02839 276.02839 113319.72 113319.72 -331.72402 -331.72402 Loop time of 14.25 on 1 procs for 1000 steps with 2000 atoms Performance: 6.063 ns/day, 3.958 hours/ns, 70.175 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.987 | 13.987 | 13.987 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11828 | 0.11828 | 0.11828 | 0.0 | 0.83 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1299 | 0.1299 | 0.1299 | 0.0 | 0.91 Other | | 0.01482 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10682 ave 10682 max 10682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27677e+06 ave 1.27677e+06 max 1.27677e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276770 Ave neighs/atom = 638.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.3810511151, Press = -0.202931334764872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -7474.8786 -7474.8786 -7546.2018 -7546.2018 276.02839 276.02839 113319.72 113319.72 -331.72402 -331.72402 153000 -7469.558 -7469.558 -7545.258 -7545.258 292.96684 292.96684 113278.39 113278.39 60.361491 60.361491 Loop time of 16.6802 on 1 procs for 1000 steps with 2000 atoms Performance: 5.180 ns/day, 4.633 hours/ns, 59.951 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.459 | 16.459 | 16.459 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078476 | 0.078476 | 0.078476 | 0.0 | 0.47 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10809 | 0.10809 | 0.10809 | 0.0 | 0.65 Other | | 0.03477 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27457e+06 ave 1.27457e+06 max 1.27457e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274568 Ave neighs/atom = 637.284 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.36741838177, Press = -0.105326746090435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -7469.558 -7469.558 -7545.258 -7545.258 292.96684 292.96684 113278.39 113278.39 60.361491 60.361491 154000 -7474.8478 -7474.8478 -7548.347 -7548.347 284.44951 284.44951 113021.44 113021.44 1789.5349 1789.5349 Loop time of 15.5309 on 1 procs for 1000 steps with 2000 atoms Performance: 5.563 ns/day, 4.314 hours/ns, 64.388 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.298 | 15.298 | 15.298 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067789 | 0.067789 | 0.067789 | 0.0 | 0.44 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.15019 | 0.15019 | 0.15019 | 0.0 | 0.97 Other | | 0.0147 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10669 ave 10669 max 10669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27553e+06 ave 1.27553e+06 max 1.27553e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275534 Ave neighs/atom = 637.767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.356458009605, Press = -0.0781794646032181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -7474.8478 -7474.8478 -7548.347 -7548.347 284.44951 284.44951 113021.44 113021.44 1789.5349 1789.5349 155000 -7469.7508 -7469.7508 -7543.7892 -7543.7892 286.53621 286.53621 113345.77 113345.77 -368.85893 -368.85893 Loop time of 18.0444 on 1 procs for 1000 steps with 2000 atoms Performance: 4.788 ns/day, 5.012 hours/ns, 55.419 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.7 | 17.7 | 17.7 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17946 | 0.17946 | 0.17946 | 0.0 | 0.99 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13037 | 0.13037 | 0.13037 | 0.0 | 0.72 Other | | 0.03489 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10678 ave 10678 max 10678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27822e+06 ave 1.27822e+06 max 1.27822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278224 Ave neighs/atom = 639.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 113282.959074889 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0