# 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 ${latticeconst_converted} lattice bcc 4.84301492571831 Lattice spacing in x,y,z = 4.84301 4.84301 4.84301 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (48.4301 48.4301 48.4301) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000238895 secs variable mass_converted equal 85.4678*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 -7389.3073 -7389.3073 -7454.719 -7454.719 253.15 253.15 113591.92 113591.92 615.07407 615.07407 1000 -7380.7202 -7380.7202 -7448.9768 -7448.9768 264.16014 264.16014 113895.26 113895.26 672.62098 672.62098 Loop time of 21.6441 on 1 procs for 1000 steps with 2000 atoms Performance: 3.992 ns/day, 6.012 hours/ns, 46.202 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.117 | 21.117 | 21.117 | 0.0 | 97.57 Neigh | 0.10485 | 0.10485 | 0.10485 | 0.0 | 0.48 Comm | 0.14949 | 0.14949 | 0.14949 | 0.0 | 0.69 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.23754 | 0.23754 | 0.23754 | 0.0 | 1.10 Other | | 0.0348 | | | 0.16 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: 1.24814e+06 ave 1.24814e+06 max 1.24814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1248136 Ave neighs/atom = 624.068 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7380.7202 -7380.7202 -7448.9768 -7448.9768 264.16014 264.16014 113895.26 113895.26 672.62098 672.62098 2000 -7442.4278 -7442.4278 -7508.7675 -7508.7675 256.74131 256.74131 113564.35 113564.35 -79.889856 -79.889856 Loop time of 22.2225 on 1 procs for 1000 steps with 2000 atoms Performance: 3.888 ns/day, 6.173 hours/ns, 44.999 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.605 | 21.605 | 21.605 | 0.0 | 97.22 Neigh | 0.27554 | 0.27554 | 0.27554 | 0.0 | 1.24 Comm | 0.17972 | 0.17972 | 0.17972 | 0.0 | 0.81 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12755 | 0.12755 | 0.12755 | 0.0 | 0.57 Other | | 0.0347 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10681 ave 10681 max 10681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2599e+06 ave 1.2599e+06 max 1.2599e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1259902 Ave neighs/atom = 629.951 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7442.4278 -7442.4278 -7508.7675 -7508.7675 256.74131 256.74131 113564.35 113564.35 -79.889856 -79.889856 3000 -7465.8674 -7465.8674 -7530.1343 -7530.1343 248.71943 248.71943 113373.46 113373.46 107.02911 107.02911 Loop time of 22.4574 on 1 procs for 1000 steps with 2000 atoms Performance: 3.847 ns/day, 6.238 hours/ns, 44.529 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.938 | 21.938 | 21.938 | 0.0 | 97.69 Neigh | 0.21387 | 0.21387 | 0.21387 | 0.0 | 0.95 Comm | 0.11153 | 0.11153 | 0.11153 | 0.0 | 0.50 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15902 | 0.15902 | 0.15902 | 0.0 | 0.71 Other | | 0.03455 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26903e+06 ave 1.26903e+06 max 1.26903e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1269034 Ave neighs/atom = 634.517 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7465.8674 -7465.8674 -7530.1343 -7530.1343 248.71943 248.71943 113373.46 113373.46 107.02911 107.02911 4000 -7466.5927 -7466.5927 -7536.643 -7536.643 271.10189 271.10189 113330.15 113330.15 133.97767 133.97767 Loop time of 21.8521 on 1 procs for 1000 steps with 2000 atoms Performance: 3.954 ns/day, 6.070 hours/ns, 45.762 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.456 | 21.456 | 21.456 | 0.0 | 98.19 Neigh | 0.10505 | 0.10505 | 0.10505 | 0.0 | 0.48 Comm | 0.1103 | 0.1103 | 0.1103 | 0.0 | 0.50 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14569 | 0.14569 | 0.14569 | 0.0 | 0.67 Other | | 0.03501 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10648 ave 10648 max 10648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27136e+06 ave 1.27136e+06 max 1.27136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1271362 Ave neighs/atom = 635.681 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7466.5927 -7466.5927 -7536.643 -7536.643 271.10189 271.10189 113330.15 113330.15 133.97767 133.97767 5000 -7471.8507 -7471.8507 -7537.0685 -7537.0685 252.39951 252.39951 113307.17 113307.17 300.32594 300.32594 Loop time of 22.3112 on 1 procs for 1000 steps with 2000 atoms Performance: 3.872 ns/day, 6.198 hours/ns, 44.820 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.908 | 21.908 | 21.908 | 0.0 | 98.19 Neigh | 0.10175 | 0.10175 | 0.10175 | 0.0 | 0.46 Comm | 0.11945 | 0.11945 | 0.11945 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1673 | 0.1673 | 0.1673 | 0.0 | 0.75 Other | | 0.01469 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10643 ave 10643 max 10643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27208e+06 ave 1.27208e+06 max 1.27208e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1272078 Ave neighs/atom = 636.039 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 250.106035314359, Press = 43.0668013529486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7471.8507 -7471.8507 -7537.0685 -7537.0685 252.39951 252.39951 113307.17 113307.17 300.32594 300.32594 6000 -7478.8577 -7478.8577 -7543.9407 -7543.9407 251.87779 251.87779 113390.41 113390.41 -752.42345 -752.42345 Loop time of 21.6839 on 1 procs for 1000 steps with 2000 atoms Performance: 3.985 ns/day, 6.023 hours/ns, 46.117 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.224 | 21.224 | 21.224 | 0.0 | 97.88 Neigh | 0.10545 | 0.10545 | 0.10545 | 0.0 | 0.49 Comm | 0.11898 | 0.11898 | 0.11898 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22044 | 0.22044 | 0.22044 | 0.0 | 1.02 Other | | 0.01471 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10648 ave 10648 max 10648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27312e+06 ave 1.27312e+06 max 1.27312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1273120 Ave neighs/atom = 636.56 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.764796539267, Press = 9.33680577282499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7478.8577 -7478.8577 -7543.9407 -7543.9407 251.87779 251.87779 113390.41 113390.41 -752.42345 -752.42345 7000 -7478.7957 -7478.7957 -7543.0248 -7543.0248 248.57301 248.57301 113368.49 113368.49 -493.12673 -493.12673 Loop time of 21.8816 on 1 procs for 1000 steps with 2000 atoms Performance: 3.949 ns/day, 6.078 hours/ns, 45.701 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.484 | 21.484 | 21.484 | 0.0 | 98.18 Neigh | 0.068698 | 0.068698 | 0.068698 | 0.0 | 0.31 Comm | 0.07899 | 0.07899 | 0.07899 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21478 | 0.21478 | 0.21478 | 0.0 | 0.98 Other | | 0.03519 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10638 ave 10638 max 10638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27519e+06 ave 1.27519e+06 max 1.27519e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275194 Ave neighs/atom = 637.597 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.332900171888, Press = -6.56152400263143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7478.7957 -7478.7957 -7543.0248 -7543.0248 248.57301 248.57301 113368.49 113368.49 -493.12673 -493.12673 8000 -7489.0805 -7489.0805 -7559.0391 -7559.0391 270.74709 270.74709 113117.29 113117.29 148.69285 148.69285 Loop time of 22.0669 on 1 procs for 1000 steps with 2000 atoms Performance: 3.915 ns/day, 6.130 hours/ns, 45.317 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.659 | 21.659 | 21.659 | 0.0 | 98.15 Neigh | 0.10361 | 0.10361 | 0.10361 | 0.0 | 0.47 Comm | 0.089579 | 0.089579 | 0.089579 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17029 | 0.17029 | 0.17029 | 0.0 | 0.77 Other | | 0.0447 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10666 ave 10666 max 10666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27739e+06 ave 1.27739e+06 max 1.27739e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277394 Ave neighs/atom = 638.697 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.755689526911, Press = -0.212169103195347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7489.0805 -7489.0805 -7559.0391 -7559.0391 270.74709 270.74709 113117.29 113117.29 148.69285 148.69285 9000 -7490.3225 -7490.3225 -7556.775 -7556.775 257.17824 257.17824 113138.83 113138.83 178.07387 178.07387 Loop time of 22.0921 on 1 procs for 1000 steps with 2000 atoms Performance: 3.911 ns/day, 6.137 hours/ns, 45.265 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.789 | 21.789 | 21.789 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09847 | 0.09847 | 0.09847 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1502 | 0.1502 | 0.1502 | 0.0 | 0.68 Other | | 0.05464 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10660 ave 10660 max 10660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27794e+06 ave 1.27794e+06 max 1.27794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277940 Ave neighs/atom = 638.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 255.15110585692, Press = 2.94570856998567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7490.3225 -7490.3225 -7556.775 -7556.775 257.17824 257.17824 113138.83 113138.83 178.07387 178.07387 10000 -7492.0732 -7492.0732 -7558.9223 -7558.9223 258.71276 258.71276 113222.85 113222.85 -549.75138 -549.75138 Loop time of 22.2501 on 1 procs for 1000 steps with 2000 atoms Performance: 3.883 ns/day, 6.181 hours/ns, 44.944 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.996 | 21.996 | 21.996 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11874 | 0.11874 | 0.11874 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.090387 | 0.090387 | 0.090387 | 0.0 | 0.41 Other | | 0.04499 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27674e+06 ave 1.27674e+06 max 1.27674e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276740 Ave neighs/atom = 638.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 255.200474263449, Press = 0.0564090618792634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7492.0732 -7492.0732 -7558.9223 -7558.9223 258.71276 258.71276 113222.85 113222.85 -549.75138 -549.75138 11000 -7491.7585 -7491.7585 -7557.4149 -7557.4149 254.09705 254.09705 113129.7 113129.7 178.35256 178.35256 Loop time of 22.6161 on 1 procs for 1000 steps with 2000 atoms Performance: 3.820 ns/day, 6.282 hours/ns, 44.216 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.165 | 22.165 | 22.165 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12354 | 0.12354 | 0.12354 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29277 | 0.29277 | 0.29277 | 0.0 | 1.29 Other | | 0.03482 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10640 ave 10640 max 10640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27644e+06 ave 1.27644e+06 max 1.27644e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276440 Ave neighs/atom = 638.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.584331630637, Press = 0.215334740762685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7491.7585 -7491.7585 -7557.4149 -7557.4149 254.09705 254.09705 113129.7 113129.7 178.35256 178.35256 12000 -7491.7098 -7491.7098 -7555.7368 -7555.7368 247.79131 247.79131 113047.3 113047.3 890.00142 890.00142 Loop time of 21.8214 on 1 procs for 1000 steps with 2000 atoms Performance: 3.959 ns/day, 6.062 hours/ns, 45.827 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.346 | 21.346 | 21.346 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19917 | 0.19917 | 0.19917 | 0.0 | 0.91 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21103 | 0.21103 | 0.21103 | 0.0 | 0.97 Other | | 0.06492 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10648 ave 10648 max 10648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27692e+06 ave 1.27692e+06 max 1.27692e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276916 Ave neighs/atom = 638.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.490271984784, Press = 0.808616489590672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7491.7098 -7491.7098 -7555.7368 -7555.7368 247.79131 247.79131 113047.3 113047.3 890.00142 890.00142 13000 -7490.2436 -7490.2436 -7556.0594 -7556.0594 254.71428 254.71428 113189.5 113189.5 -126.92006 -126.92006 Loop time of 21.9685 on 1 procs for 1000 steps with 2000 atoms Performance: 3.933 ns/day, 6.102 hours/ns, 45.520 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.528 | 21.528 | 21.528 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1587 | 0.1587 | 0.1587 | 0.0 | 0.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22702 | 0.22702 | 0.22702 | 0.0 | 1.03 Other | | 0.05467 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27746e+06 ave 1.27746e+06 max 1.27746e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277460 Ave neighs/atom = 638.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.510696456151, Press = 0.970791500297844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7490.2436 -7490.2436 -7556.0594 -7556.0594 254.71428 254.71428 113189.5 113189.5 -126.92006 -126.92006 14000 -7492.309 -7492.309 -7555.9303 -7555.9303 246.22118 246.22118 113222.28 113222.28 -275.07316 -275.07316 Loop time of 22.535 on 1 procs for 1000 steps with 2000 atoms Performance: 3.834 ns/day, 6.260 hours/ns, 44.376 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.924 | 21.924 | 21.924 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26578 | 0.26578 | 0.26578 | 0.0 | 1.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26997 | 0.26997 | 0.26997 | 0.0 | 1.20 Other | | 0.07481 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10662 ave 10662 max 10662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27611e+06 ave 1.27611e+06 max 1.27611e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276106 Ave neighs/atom = 638.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.577126230384, Press = 0.652541700784915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7492.309 -7492.309 -7555.9303 -7555.9303 246.22118 246.22118 113222.28 113222.28 -275.07316 -275.07316 15000 -7488.598 -7488.598 -7554.4816 -7554.4816 254.97647 254.97647 113161.8 113161.8 200.98696 200.98696 Loop time of 20.2501 on 1 procs for 1000 steps with 2000 atoms Performance: 4.267 ns/day, 5.625 hours/ns, 49.383 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.945 | 19.945 | 19.945 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088628 | 0.088628 | 0.088628 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20124 | 0.20124 | 0.20124 | 0.0 | 0.99 Other | | 0.01484 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10662 ave 10662 max 10662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27573e+06 ave 1.27573e+06 max 1.27573e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275734 Ave neighs/atom = 637.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.596568195249, Press = 0.661176206594356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7488.598 -7488.598 -7554.4816 -7554.4816 254.97647 254.97647 113161.8 113161.8 200.98696 200.98696 16000 -7491.7132 -7491.7132 -7557.4387 -7557.4387 254.36437 254.36437 113145.9 113145.9 66.844956 66.844956 Loop time of 21.0993 on 1 procs for 1000 steps with 2000 atoms Performance: 4.095 ns/day, 5.861 hours/ns, 47.395 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.546 | 20.546 | 20.546 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21873 | 0.21873 | 0.21873 | 0.0 | 1.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.32027 | 0.32027 | 0.32027 | 0.0 | 1.52 Other | | 0.01472 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27661e+06 ave 1.27661e+06 max 1.27661e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276608 Ave neighs/atom = 638.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.565788279536, Press = -0.578027613642332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7491.7132 -7491.7132 -7557.4387 -7557.4387 254.36437 254.36437 113145.9 113145.9 66.844956 66.844956 17000 -7489.4175 -7489.4175 -7557.7845 -7557.7845 264.58738 264.58738 113104.44 113104.44 443.12707 443.12707 Loop time of 20.7145 on 1 procs for 1000 steps with 2000 atoms Performance: 4.171 ns/day, 5.754 hours/ns, 48.275 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.37 | 20.37 | 20.37 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13931 | 0.13931 | 0.13931 | 0.0 | 0.67 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19046 | 0.19046 | 0.19046 | 0.0 | 0.92 Other | | 0.01489 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10650 ave 10650 max 10650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27644e+06 ave 1.27644e+06 max 1.27644e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276436 Ave neighs/atom = 638.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.630933331674, Press = 0.574409723145648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7489.4175 -7489.4175 -7557.7845 -7557.7845 264.58738 264.58738 113104.44 113104.44 443.12707 443.12707 18000 -7492.5005 -7492.5005 -7556.9664 -7556.9664 249.4896 249.4896 113199.92 113199.92 -376.06139 -376.06139 Loop time of 21.3381 on 1 procs for 1000 steps with 2000 atoms Performance: 4.049 ns/day, 5.927 hours/ns, 46.865 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.042 | 21.042 | 21.042 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10901 | 0.10901 | 0.10901 | 0.0 | 0.51 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17216 | 0.17216 | 0.17216 | 0.0 | 0.81 Other | | 0.01473 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27737e+06 ave 1.27737e+06 max 1.27737e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277370 Ave neighs/atom = 638.685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.485100699053, Press = -0.588594610570304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7492.5005 -7492.5005 -7556.9664 -7556.9664 249.4896 249.4896 113199.92 113199.92 -376.06139 -376.06139 19000 -7492.4132 -7492.4132 -7556.7552 -7556.7552 249.00998 249.00998 113088.94 113088.94 577.45086 577.45086 Loop time of 21.3127 on 1 procs for 1000 steps with 2000 atoms Performance: 4.054 ns/day, 5.920 hours/ns, 46.920 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.008 | 21.008 | 21.008 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098361 | 0.098361 | 0.098361 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15109 | 0.15109 | 0.15109 | 0.0 | 0.71 Other | | 0.05482 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10634 ave 10634 max 10634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27575e+06 ave 1.27575e+06 max 1.27575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275748 Ave neighs/atom = 637.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.432008784959, Press = 0.921209890838754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7492.4132 -7492.4132 -7556.7552 -7556.7552 249.00998 249.00998 113088.94 113088.94 577.45086 577.45086 20000 -7493.1675 -7493.1675 -7558.1691 -7558.1691 251.56294 251.56294 113184.17 113184.17 -273.84642 -273.84642 Loop time of 20.1857 on 1 procs for 1000 steps with 2000 atoms Performance: 4.280 ns/day, 5.607 hours/ns, 49.540 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.7 | 19.7 | 19.7 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17878 | 0.17878 | 0.17878 | 0.0 | 0.89 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29196 | 0.29196 | 0.29196 | 0.0 | 1.45 Other | | 0.01482 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27769e+06 ave 1.27769e+06 max 1.27769e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277692 Ave neighs/atom = 638.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.410481509707, Press = 0.679557597898869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7493.1675 -7493.1675 -7558.1691 -7558.1691 251.56294 251.56294 113184.17 113184.17 -273.84642 -273.84642 21000 -7490.7166 -7490.7166 -7555.3594 -7555.3594 250.17433 250.17433 113216.37 113216.37 -268.49177 -268.49177 Loop time of 19.5957 on 1 procs for 1000 steps with 2000 atoms Performance: 4.409 ns/day, 5.443 hours/ns, 51.032 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.291 | 19.291 | 19.291 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11836 | 0.11836 | 0.11836 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1712 | 0.1712 | 0.1712 | 0.0 | 0.87 Other | | 0.01483 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10674 ave 10674 max 10674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27628e+06 ave 1.27628e+06 max 1.27628e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276280 Ave neighs/atom = 638.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.28548528017, Press = 0.587300073276401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7490.7166 -7490.7166 -7555.3594 -7555.3594 250.17433 250.17433 113216.37 113216.37 -268.49177 -268.49177 22000 -7491.885 -7491.885 -7556.8984 -7556.8984 251.60865 251.60865 113156.23 113156.23 68.854631 68.854631 Loop time of 19.7174 on 1 procs for 1000 steps with 2000 atoms Performance: 4.382 ns/day, 5.477 hours/ns, 50.717 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.292 | 19.292 | 19.292 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15848 | 0.15848 | 0.15848 | 0.0 | 0.80 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23176 | 0.23176 | 0.23176 | 0.0 | 1.18 Other | | 0.03484 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10664 ave 10664 max 10664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27584e+06 ave 1.27584e+06 max 1.27584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275844 Ave neighs/atom = 637.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.299429529467, Press = -0.100902159489966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7491.885 -7491.885 -7556.8984 -7556.8984 251.60865 251.60865 113156.23 113156.23 68.854631 68.854631 23000 -7488.6449 -7488.6449 -7554.2903 -7554.2903 254.05461 254.05461 113236.42 113236.42 -406.27219 -406.27219 Loop time of 19.5733 on 1 procs for 1000 steps with 2000 atoms Performance: 4.414 ns/day, 5.437 hours/ns, 51.090 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.198 | 19.198 | 19.198 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15832 | 0.15832 | 0.15832 | 0.0 | 0.81 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18178 | 0.18178 | 0.18178 | 0.0 | 0.93 Other | | 0.03533 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27631e+06 ave 1.27631e+06 max 1.27631e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276314 Ave neighs/atom = 638.157 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.322293901849, Press = -0.498563634242845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7488.6449 -7488.6449 -7554.2903 -7554.2903 254.05461 254.05461 113236.42 113236.42 -406.27219 -406.27219 24000 -7493.0417 -7493.0417 -7557.5473 -7557.5473 249.64341 249.64341 113028.72 113028.72 1024.6431 1024.6431 Loop time of 19.7302 on 1 procs for 1000 steps with 2000 atoms Performance: 4.379 ns/day, 5.481 hours/ns, 50.684 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.366 | 19.366 | 19.366 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1784 | 0.1784 | 0.1784 | 0.0 | 0.90 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17122 | 0.17122 | 0.17122 | 0.0 | 0.87 Other | | 0.0147 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10646 ave 10646 max 10646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27559e+06 ave 1.27559e+06 max 1.27559e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275590 Ave neighs/atom = 637.795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.260512331016, Press = -0.420449598522483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7493.0417 -7493.0417 -7557.5473 -7557.5473 249.64341 249.64341 113028.72 113028.72 1024.6431 1024.6431 25000 -7490.6497 -7490.6497 -7556.3758 -7556.3758 254.36659 254.36659 113058.11 113058.11 826.92207 826.92207 Loop time of 19.1551 on 1 procs for 1000 steps with 2000 atoms Performance: 4.511 ns/day, 5.321 hours/ns, 52.206 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.83 | 18.83 | 18.83 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098572 | 0.098572 | 0.098572 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17152 | 0.17152 | 0.17152 | 0.0 | 0.90 Other | | 0.05476 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27787e+06 ave 1.27787e+06 max 1.27787e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277874 Ave neighs/atom = 638.937 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.162369407786, Press = 0.653455736163121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7490.6497 -7490.6497 -7556.3758 -7556.3758 254.36659 254.36659 113058.11 113058.11 826.92207 826.92207 26000 -7494.4698 -7494.4698 -7558.6117 -7558.6117 248.23563 248.23563 113146.52 113146.52 4.2007983 4.2007983 Loop time of 19.5652 on 1 procs for 1000 steps with 2000 atoms Performance: 4.416 ns/day, 5.435 hours/ns, 51.111 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.191 | 19.191 | 19.191 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1384 | 0.1384 | 0.1384 | 0.0 | 0.71 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19082 | 0.19082 | 0.19082 | 0.0 | 0.98 Other | | 0.04467 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10664 ave 10664 max 10664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2771e+06 ave 1.2771e+06 max 1.2771e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277100 Ave neighs/atom = 638.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.049976614658, Press = -0.082009851983832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7494.4698 -7494.4698 -7558.6117 -7558.6117 248.23563 248.23563 113146.52 113146.52 4.2007983 4.2007983 27000 -7490.6543 -7490.6543 -7556.2497 -7556.2497 253.86117 253.86117 113230.05 113230.05 -449.04921 -449.04921 Loop time of 16.5292 on 1 procs for 1000 steps with 2000 atoms Performance: 5.227 ns/day, 4.591 hours/ns, 60.499 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.246 | 16.246 | 16.246 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097847 | 0.097847 | 0.097847 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17115 | 0.17115 | 0.17115 | 0.0 | 1.04 Other | | 0.01454 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27684e+06 ave 1.27684e+06 max 1.27684e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276844 Ave neighs/atom = 638.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.980334078781, Press = 0.26996087974677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7490.6543 -7490.6543 -7556.2497 -7556.2497 253.86117 253.86117 113230.05 113230.05 -449.04921 -449.04921 28000 -7492.4943 -7492.4943 -7557.7749 -7557.7749 252.6426 252.6426 113177.82 113177.82 -203.30147 -203.30147 Loop time of 17.4696 on 1 procs for 1000 steps with 2000 atoms Performance: 4.946 ns/day, 4.853 hours/ns, 57.242 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.126 | 17.126 | 17.126 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15803 | 0.15803 | 0.15803 | 0.0 | 0.90 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17091 | 0.17091 | 0.17091 | 0.0 | 0.98 Other | | 0.01476 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27658e+06 ave 1.27658e+06 max 1.27658e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276582 Ave neighs/atom = 638.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.986667376226, Press = -0.34415958456893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7492.4943 -7492.4943 -7557.7749 -7557.7749 252.6426 252.6426 113177.82 113177.82 -203.30147 -203.30147 29000 -7489.8542 -7489.8542 -7556.9356 -7556.9356 259.61188 259.61188 113046.82 113046.82 983.84441 983.84441 Loop time of 18.9169 on 1 procs for 1000 steps with 2000 atoms Performance: 4.567 ns/day, 5.255 hours/ns, 52.863 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.654 | 18.654 | 18.654 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057974 | 0.057974 | 0.057974 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19073 | 0.19073 | 0.19073 | 0.0 | 1.01 Other | | 0.01459 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27633e+06 ave 1.27633e+06 max 1.27633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276334 Ave neighs/atom = 638.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.983261481637, Press = 0.516164292699488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7489.8542 -7489.8542 -7556.9356 -7556.9356 259.61188 259.61188 113046.82 113046.82 983.84441 983.84441 30000 -7489.5276 -7489.5276 -7556.2302 -7556.2302 258.14598 258.14598 113206.15 113206.15 -319.89901 -319.89901 Loop time of 19.1457 on 1 procs for 1000 steps with 2000 atoms Performance: 4.513 ns/day, 5.318 hours/ns, 52.231 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.842 | 18.842 | 18.842 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098211 | 0.098211 | 0.098211 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19051 | 0.19051 | 0.19051 | 0.0 | 1.00 Other | | 0.01454 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10670 ave 10670 max 10670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27794e+06 ave 1.27794e+06 max 1.27794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277936 Ave neighs/atom = 638.968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.937904178048, Press = 0.597479529489022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7489.5276 -7489.5276 -7556.2302 -7556.2302 258.14598 258.14598 113206.15 113206.15 -319.89901 -319.89901 31000 -7491.5172 -7491.5172 -7557.0738 -7557.0738 253.71094 253.71094 113263.05 113263.05 -749.21954 -749.21954 Loop time of 18.4566 on 1 procs for 1000 steps with 2000 atoms Performance: 4.681 ns/day, 5.127 hours/ns, 54.181 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.176 | 18.176 | 18.176 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09818 | 0.09818 | 0.09818 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1674 | 0.1674 | 0.1674 | 0.0 | 0.91 Other | | 0.01466 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10650 ave 10650 max 10650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27576e+06 ave 1.27576e+06 max 1.27576e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275758 Ave neighs/atom = 637.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.865637320764, Press = -0.376765529944075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7491.5172 -7491.5172 -7557.0738 -7557.0738 253.71094 253.71094 113263.05 113263.05 -749.21954 -749.21954 32000 -7492.4845 -7492.4845 -7557.1327 -7557.1327 250.19542 250.19542 113130.42 113130.42 252.14447 252.14447 Loop time of 19.4025 on 1 procs for 1000 steps with 2000 atoms Performance: 4.453 ns/day, 5.390 hours/ns, 51.540 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.008 | 19.008 | 19.008 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14936 | 0.14936 | 0.14936 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21064 | 0.21064 | 0.21064 | 0.0 | 1.09 Other | | 0.03467 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27521e+06 ave 1.27521e+06 max 1.27521e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275208 Ave neighs/atom = 637.604 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.902217600452, Press = 0.259527949757971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7492.4845 -7492.4845 -7557.1327 -7557.1327 250.19542 250.19542 113130.42 113130.42 252.14447 252.14447 33000 -7490.8469 -7490.8469 -7557.7379 -7557.7379 258.87492 258.87492 113310.38 113310.38 -1205.9806 -1205.9806 Loop time of 18.8575 on 1 procs for 1000 steps with 2000 atoms Performance: 4.582 ns/day, 5.238 hours/ns, 53.029 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.583 | 18.583 | 18.583 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078635 | 0.078635 | 0.078635 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16147 | 0.16147 | 0.16147 | 0.0 | 0.86 Other | | 0.03466 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27679e+06 ave 1.27679e+06 max 1.27679e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276786 Ave neighs/atom = 638.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.902594495626, Press = 0.0382138834614554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7490.8469 -7490.8469 -7557.7379 -7557.7379 258.87492 258.87492 113310.38 113310.38 -1205.9806 -1205.9806 34000 -7492.2348 -7492.2348 -7556.4998 -7556.4998 248.7123 248.7123 113178.19 113178.19 -48.198167 -48.198167 Loop time of 19.427 on 1 procs for 1000 steps with 2000 atoms Performance: 4.447 ns/day, 5.396 hours/ns, 51.475 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.063 | 19.063 | 19.063 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097649 | 0.097649 | 0.097649 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23134 | 0.23134 | 0.23134 | 0.0 | 1.19 Other | | 0.03476 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10645 ave 10645 max 10645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2746e+06 ave 1.2746e+06 max 1.2746e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274598 Ave neighs/atom = 637.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.861065634461, Press = 0.049601436980778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7492.2348 -7492.2348 -7556.4998 -7556.4998 248.7123 248.7123 113178.19 113178.19 -48.198167 -48.198167 35000 -7490.2086 -7490.2086 -7556.1816 -7556.1816 255.32212 255.32212 113125.79 113125.79 312.29111 312.29111 Loop time of 19.5487 on 1 procs for 1000 steps with 2000 atoms Performance: 4.420 ns/day, 5.430 hours/ns, 51.154 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.144 | 19.144 | 19.144 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15804 | 0.15804 | 0.15804 | 0.0 | 0.81 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19184 | 0.19184 | 0.19184 | 0.0 | 0.98 Other | | 0.05452 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27697e+06 ave 1.27697e+06 max 1.27697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276968 Ave neighs/atom = 638.484 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.858522076626, Press = 0.136817489892424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7490.2086 -7490.2086 -7556.1816 -7556.1816 255.32212 255.32212 113125.79 113125.79 312.29111 312.29111 36000 -7491.7037 -7491.7037 -7554.7883 -7554.7883 244.14394 244.14394 113091.93 113091.93 710.79671 710.79671 Loop time of 19.2205 on 1 procs for 1000 steps with 2000 atoms Performance: 4.495 ns/day, 5.339 hours/ns, 52.028 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.895 | 18.895 | 18.895 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17984 | 0.17984 | 0.17984 | 0.0 | 0.94 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13111 | 0.13111 | 0.13111 | 0.0 | 0.68 Other | | 0.01458 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10658 ave 10658 max 10658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27698e+06 ave 1.27698e+06 max 1.27698e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276976 Ave neighs/atom = 638.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.931519529393, Press = 0.35170715420762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7491.7037 -7491.7037 -7554.7883 -7554.7883 244.14394 244.14394 113091.93 113091.93 710.79671 710.79671 37000 -7489.3821 -7489.3821 -7556.5073 -7556.5073 259.78119 259.78119 113262.74 113262.74 -805.42263 -805.42263 Loop time of 18.9066 on 1 procs for 1000 steps with 2000 atoms Performance: 4.570 ns/day, 5.252 hours/ns, 52.891 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.563 | 18.563 | 18.563 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15821 | 0.15821 | 0.15821 | 0.0 | 0.84 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17094 | 0.17094 | 0.17094 | 0.0 | 0.90 Other | | 0.01477 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10646 ave 10646 max 10646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27752e+06 ave 1.27752e+06 max 1.27752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277520 Ave neighs/atom = 638.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.913898680365, Press = 0.269347649188996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7489.3821 -7489.3821 -7556.5073 -7556.5073 259.78119 259.78119 113262.74 113262.74 -805.42263 -805.42263 38000 -7491.1121 -7491.1121 -7556.4659 -7556.4659 252.9257 252.9257 113269.12 113269.12 -758.45674 -758.45674 Loop time of 18.0028 on 1 procs for 1000 steps with 2000 atoms Performance: 4.799 ns/day, 5.001 hours/ns, 55.547 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.612 | 17.612 | 17.612 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13789 | 0.13789 | 0.13789 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17774 | 0.17774 | 0.17774 | 0.0 | 0.99 Other | | 0.07477 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27554e+06 ave 1.27554e+06 max 1.27554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275540 Ave neighs/atom = 637.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.882439201005, Press = -0.389095001280227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7491.1121 -7491.1121 -7556.4659 -7556.4659 252.9257 252.9257 113269.12 113269.12 -758.45674 -758.45674 39000 -7491.0641 -7491.0641 -7556.8 -7556.8 254.40456 254.40456 113032.97 113032.97 998.31223 998.31223 Loop time of 18.8827 on 1 procs for 1000 steps with 2000 atoms Performance: 4.576 ns/day, 5.245 hours/ns, 52.958 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.468 | 18.468 | 18.468 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12818 | 0.12818 | 0.12818 | 0.0 | 0.68 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25175 | 0.25175 | 0.25175 | 0.0 | 1.33 Other | | 0.03468 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27558e+06 ave 1.27558e+06 max 1.27558e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275582 Ave neighs/atom = 637.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.812170442612, Press = 0.073629976908324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7491.0641 -7491.0641 -7556.8 -7556.8 254.40456 254.40456 113032.97 113032.97 998.31223 998.31223 40000 -7488.0336 -7488.0336 -7553.6412 -7553.6412 253.90817 253.90817 113183.55 113183.55 107.74501 107.74501 Loop time of 18.182 on 1 procs for 1000 steps with 2000 atoms Performance: 4.752 ns/day, 5.051 hours/ns, 54.999 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.778 | 17.778 | 17.778 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15838 | 0.15838 | 0.15838 | 0.0 | 0.87 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23091 | 0.23091 | 0.23091 | 0.0 | 1.27 Other | | 0.01478 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10674 ave 10674 max 10674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27768e+06 ave 1.27768e+06 max 1.27768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277682 Ave neighs/atom = 638.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.793351355014, Press = 0.128149839191088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7488.0336 -7488.0336 -7553.6412 -7553.6412 253.90817 253.90817 113183.55 113183.55 107.74501 107.74501 41000 -7491.7716 -7491.7716 -7558.1307 -7558.1307 256.81641 256.81641 113157.28 113157.28 -40.952021 -40.952021 Loop time of 19.2281 on 1 procs for 1000 steps with 2000 atoms Performance: 4.493 ns/day, 5.341 hours/ns, 52.007 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.935 | 18.935 | 18.935 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097719 | 0.097719 | 0.097719 | 0.0 | 0.51 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14038 | 0.14038 | 0.14038 | 0.0 | 0.73 Other | | 0.0546 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10675 ave 10675 max 10675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27581e+06 ave 1.27581e+06 max 1.27581e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275808 Ave neighs/atom = 637.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.792784088284, Press = 0.0135294468767093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7491.7716 -7491.7716 -7558.1307 -7558.1307 256.81641 256.81641 113157.28 113157.28 -40.952021 -40.952021 42000 -7490.4295 -7490.4295 -7557.0729 -7557.0729 257.91682 257.91682 113159.01 113159.01 5.5570517 5.5570517 Loop time of 19.4093 on 1 procs for 1000 steps with 2000 atoms Performance: 4.451 ns/day, 5.391 hours/ns, 51.522 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.126 | 19.126 | 19.126 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11782 | 0.11782 | 0.11782 | 0.0 | 0.61 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15077 | 0.15077 | 0.15077 | 0.0 | 0.78 Other | | 0.01457 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27682e+06 ave 1.27682e+06 max 1.27682e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276816 Ave neighs/atom = 638.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.857931377162, Press = -0.0381128402165776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7490.4295 -7490.4295 -7557.0729 -7557.0729 257.91682 257.91682 113159.01 113159.01 5.5570517 5.5570517 43000 -7489.3902 -7489.3902 -7554.1984 -7554.1984 250.81462 250.81462 113138.68 113138.68 393.88825 393.88825 Loop time of 17.5819 on 1 procs for 1000 steps with 2000 atoms Performance: 4.914 ns/day, 4.884 hours/ns, 56.877 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.318 | 17.318 | 17.318 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077407 | 0.077407 | 0.077407 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17242 | 0.17242 | 0.17242 | 0.0 | 0.98 Other | | 0.01446 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10648 ave 10648 max 10648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27669e+06 ave 1.27669e+06 max 1.27669e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276686 Ave neighs/atom = 638.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.866529547375, Press = 0.252467881717187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7489.3902 -7489.3902 -7554.1984 -7554.1984 250.81462 250.81462 113138.68 113138.68 393.88825 393.88825 44000 -7491.4159 -7491.4159 -7556.577 -7556.577 252.1803 252.1803 113267.51 113267.51 -782.53846 -782.53846 Loop time of 18.818 on 1 procs for 1000 steps with 2000 atoms Performance: 4.591 ns/day, 5.227 hours/ns, 53.141 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.575 | 18.575 | 18.575 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077532 | 0.077532 | 0.077532 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.80 Other | | 0.01465 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27674e+06 ave 1.27674e+06 max 1.27674e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276738 Ave neighs/atom = 638.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.897414226897, Press = -0.0510208245836272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7491.4159 -7491.4159 -7556.577 -7556.577 252.1803 252.1803 113267.51 113267.51 -782.53846 -782.53846 45000 -7493.3685 -7493.3685 -7559.2071 -7559.2071 254.80205 254.80205 113187.92 113187.92 -361.58189 -361.58189 Loop time of 18.7665 on 1 procs for 1000 steps with 2000 atoms Performance: 4.604 ns/day, 5.213 hours/ns, 53.287 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.383 | 18.383 | 18.383 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077815 | 0.077815 | 0.077815 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2509 | 0.2509 | 0.2509 | 0.0 | 1.34 Other | | 0.05474 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10627 ave 10627 max 10627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27531e+06 ave 1.27531e+06 max 1.27531e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275306 Ave neighs/atom = 637.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.887008319601, Press = -0.00705349761771221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7493.3685 -7493.3685 -7559.2071 -7559.2071 254.80205 254.80205 113187.92 113187.92 -361.58189 -361.58189 46000 -7490.0733 -7490.0733 -7555.3622 -7555.3622 252.6749 252.6749 113176.31 113176.31 -5.4363767 -5.4363767 Loop time of 18.4921 on 1 procs for 1000 steps with 2000 atoms Performance: 4.672 ns/day, 5.137 hours/ns, 54.077 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.149 | 18.149 | 18.149 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15771 | 0.15771 | 0.15771 | 0.0 | 0.85 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13085 | 0.13085 | 0.13085 | 0.0 | 0.71 Other | | 0.05459 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10668 ave 10668 max 10668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27655e+06 ave 1.27655e+06 max 1.27655e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276548 Ave neighs/atom = 638.274 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.838791021517, Press = 0.07992543078003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7490.0733 -7490.0733 -7555.3622 -7555.3622 252.6749 252.6749 113176.31 113176.31 -5.4363767 -5.4363767 47000 -7490.7968 -7490.7968 -7556.1515 -7556.1515 252.92949 252.92949 113297.55 113297.55 -947.74735 -947.74735 Loop time of 19.094 on 1 procs for 1000 steps with 2000 atoms Performance: 4.525 ns/day, 5.304 hours/ns, 52.372 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.709 | 18.709 | 18.709 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17969 | 0.17969 | 0.17969 | 0.0 | 0.94 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19046 | 0.19046 | 0.19046 | 0.0 | 1.00 Other | | 0.0145 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27639e+06 ave 1.27639e+06 max 1.27639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276388 Ave neighs/atom = 638.194 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.802714877189, Press = 0.173540948998304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7490.7968 -7490.7968 -7556.1515 -7556.1515 252.92949 252.92949 113297.55 113297.55 -947.74735 -947.74735 48000 -7492.3304 -7492.3304 -7556.0304 -7556.0304 246.52558 246.52558 113166.96 113166.96 50.255976 50.255976 Loop time of 19.4392 on 1 procs for 1000 steps with 2000 atoms Performance: 4.445 ns/day, 5.400 hours/ns, 51.442 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.095 | 19.095 | 19.095 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15869 | 0.15869 | 0.15869 | 0.0 | 0.82 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15109 | 0.15109 | 0.15109 | 0.0 | 0.78 Other | | 0.03472 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2751e+06 ave 1.2751e+06 max 1.2751e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275096 Ave neighs/atom = 637.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.811490281719, Press = -0.181081326565853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7492.3304 -7492.3304 -7556.0304 -7556.0304 246.52558 246.52558 113166.96 113166.96 50.255976 50.255976 49000 -7490.5277 -7490.5277 -7554.8887 -7554.8887 249.08382 249.08382 113160.5 113160.5 131.57312 131.57312 Loop time of 15.958 on 1 procs for 1000 steps with 2000 atoms Performance: 5.414 ns/day, 4.433 hours/ns, 62.664 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.731 | 15.731 | 15.731 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057622 | 0.057622 | 0.057622 | 0.0 | 0.36 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.1514 | 0.1514 | 0.1514 | 0.0 | 0.95 Other | | 0.01816 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10648 ave 10648 max 10648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27643e+06 ave 1.27643e+06 max 1.27643e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276426 Ave neighs/atom = 638.213 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.751717416476, Press = -0.0168214042223922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7490.5277 -7490.5277 -7554.8887 -7554.8887 249.08382 249.08382 113160.5 113160.5 131.57312 131.57312 50000 -7492.9482 -7492.9482 -7557.2605 -7557.2605 248.89541 248.89541 113165.47 113165.47 -38.441168 -38.441168 Loop time of 18.5791 on 1 procs for 1000 steps with 2000 atoms Performance: 4.650 ns/day, 5.161 hours/ns, 53.824 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.192 | 18.192 | 18.192 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09801 | 0.09801 | 0.09801 | 0.0 | 0.53 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25445 | 0.25445 | 0.25445 | 0.0 | 1.37 Other | | 0.03483 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27641e+06 ave 1.27641e+06 max 1.27641e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276412 Ave neighs/atom = 638.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.721123814154, Press = 0.0921049803227176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7492.9482 -7492.9482 -7557.2605 -7557.2605 248.89541 248.89541 113165.47 113165.47 -38.441168 -38.441168 51000 -7490.3255 -7490.3255 -7556.1879 -7556.1879 254.89434 254.89434 113232.39 113232.39 -487.87368 -487.87368 Loop time of 17.3277 on 1 procs for 1000 steps with 2000 atoms Performance: 4.986 ns/day, 4.813 hours/ns, 57.711 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.125 | 17.125 | 17.125 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077511 | 0.077511 | 0.077511 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1104 | 0.1104 | 0.1104 | 0.0 | 0.64 Other | | 0.01457 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27629e+06 ave 1.27629e+06 max 1.27629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276290 Ave neighs/atom = 638.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.763192385012, Press = -0.057564543418761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7490.3255 -7490.3255 -7556.1879 -7556.1879 254.89434 254.89434 113232.39 113232.39 -487.87368 -487.87368 52000 -7492.9732 -7492.9732 -7557.0166 -7557.0166 247.85447 247.85447 113165.32 113165.32 -64.663957 -64.663957 Loop time of 17.423 on 1 procs for 1000 steps with 2000 atoms Performance: 4.959 ns/day, 4.840 hours/ns, 57.395 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.2 | 17.2 | 17.2 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057684 | 0.057684 | 0.057684 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15072 | 0.15072 | 0.15072 | 0.0 | 0.87 Other | | 0.01457 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10660 ave 10660 max 10660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27588e+06 ave 1.27588e+06 max 1.27588e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275882 Ave neighs/atom = 637.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.732291910298, Press = 0.0358589506830563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7492.9732 -7492.9732 -7557.0166 -7557.0166 247.85447 247.85447 113165.32 113165.32 -64.663957 -64.663957 53000 -7490.1367 -7490.1367 -7556.4493 -7556.4493 256.63669 256.63669 113154.91 113154.91 119.34382 119.34382 Loop time of 17.8166 on 1 procs for 1000 steps with 2000 atoms Performance: 4.849 ns/day, 4.949 hours/ns, 56.127 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.573 | 17.573 | 17.573 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097962 | 0.097962 | 0.097962 | 0.0 | 0.55 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.11067 | 0.11067 | 0.11067 | 0.0 | 0.62 Other | | 0.03456 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27702e+06 ave 1.27702e+06 max 1.27702e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277018 Ave neighs/atom = 638.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.716223379508, Press = 0.104921295222777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7490.1367 -7490.1367 -7556.4493 -7556.4493 256.63669 256.63669 113154.91 113154.91 119.34382 119.34382 54000 -7494.4839 -7494.4839 -7558.3665 -7558.3665 247.23246 247.23246 113164.27 113164.27 -157.87065 -157.87065 Loop time of 16.4937 on 1 procs for 1000 steps with 2000 atoms Performance: 5.238 ns/day, 4.582 hours/ns, 60.629 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.241 | 16.241 | 16.241 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10769 | 0.10769 | 0.10769 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1305 | 0.1305 | 0.1305 | 0.0 | 0.79 Other | | 0.01456 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27667e+06 ave 1.27667e+06 max 1.27667e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276666 Ave neighs/atom = 638.333 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.682794833905, Press = 0.126903442533433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7494.4839 -7494.4839 -7558.3665 -7558.3665 247.23246 247.23246 113164.27 113164.27 -157.87065 -157.87065 55000 -7490.7173 -7490.7173 -7556.3667 -7556.3667 254.06994 254.06994 113189.2 113189.2 -112.35009 -112.35009 Loop time of 19.6379 on 1 procs for 1000 steps with 2000 atoms Performance: 4.400 ns/day, 5.455 hours/ns, 50.922 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.313 | 19.313 | 19.313 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14857 | 0.14857 | 0.14857 | 0.0 | 0.76 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1617 | 0.1617 | 0.1617 | 0.0 | 0.82 Other | | 0.01468 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27635e+06 ave 1.27635e+06 max 1.27635e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276350 Ave neighs/atom = 638.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.658750112882, Press = -0.0631411658561343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7490.7173 -7490.7173 -7556.3667 -7556.3667 254.06994 254.06994 113189.2 113189.2 -112.35009 -112.35009 56000 -7493.4552 -7493.4552 -7557.5731 -7557.5731 248.14269 248.14269 113139.17 113139.17 133.69746 133.69746 Loop time of 17.581 on 1 procs for 1000 steps with 2000 atoms Performance: 4.914 ns/day, 4.884 hours/ns, 56.879 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.297 | 17.297 | 17.297 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098007 | 0.098007 | 0.098007 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17094 | 0.17094 | 0.17094 | 0.0 | 0.97 Other | | 0.01473 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10668 ave 10668 max 10668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27668e+06 ave 1.27668e+06 max 1.27668e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276684 Ave neighs/atom = 638.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.646962281485, Press = -0.230090699349169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7493.4552 -7493.4552 -7557.5731 -7557.5731 248.14269 248.14269 113139.17 113139.17 133.69746 133.69746 57000 -7489.3456 -7489.3456 -7555.5074 -7555.5074 256.053 256.053 113043.26 113043.26 1012.8084 1012.8084 Loop time of 21.7867 on 1 procs for 1000 steps with 2000 atoms Performance: 3.966 ns/day, 6.052 hours/ns, 45.899 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.424 | 21.424 | 21.424 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17866 | 0.17866 | 0.17866 | 0.0 | 0.82 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1691 | 0.1691 | 0.1691 | 0.0 | 0.78 Other | | 0.0146 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10645 ave 10645 max 10645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27701e+06 ave 1.27701e+06 max 1.27701e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277010 Ave neighs/atom = 638.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.65609713123, Press = 0.148471270793275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7489.3456 -7489.3456 -7555.5074 -7555.5074 256.053 256.053 113043.26 113043.26 1012.8084 1012.8084 58000 -7489.8521 -7489.8521 -7556.8081 -7556.8081 259.12667 259.12667 113232.86 113232.86 -549.27849 -549.27849 Loop time of 21.8738 on 1 procs for 1000 steps with 2000 atoms Performance: 3.950 ns/day, 6.076 hours/ns, 45.717 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.511 | 21.511 | 21.511 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098936 | 0.098936 | 0.098936 | 0.0 | 0.45 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.20875 | 0.20875 | 0.20875 | 0.0 | 0.95 Other | | 0.05475 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10670 ave 10670 max 10670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27792e+06 ave 1.27792e+06 max 1.27792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277916 Ave neighs/atom = 638.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.656997837069, Press = -0.0514536577599237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7489.8521 -7489.8521 -7556.8081 -7556.8081 259.12667 259.12667 113232.86 113232.86 -549.27849 -549.27849 59000 -7492.725 -7492.725 -7557.0639 -7557.0639 248.99845 248.99845 113133.05 113133.05 211.92789 211.92789 Loop time of 21.5848 on 1 procs for 1000 steps with 2000 atoms Performance: 4.003 ns/day, 5.996 hours/ns, 46.329 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.301 | 21.301 | 21.301 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099837 | 0.099837 | 0.099837 | 0.0 | 0.46 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.139 | 0.139 | 0.139 | 0.0 | 0.64 Other | | 0.04466 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10681 ave 10681 max 10681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27607e+06 ave 1.27607e+06 max 1.27607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276068 Ave neighs/atom = 638.034 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.650569964473, Press = 0.104404859836188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7492.725 -7492.725 -7557.0639 -7557.0639 248.99845 248.99845 113133.05 113133.05 211.92789 211.92789 60000 -7492.4622 -7492.4622 -7557.8085 -7557.8085 252.89692 252.89692 113150.13 113150.13 -2.7516309 -2.7516309 Loop time of 21.9968 on 1 procs for 1000 steps with 2000 atoms Performance: 3.928 ns/day, 6.110 hours/ns, 45.461 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.592 | 21.592 | 21.592 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16099 | 0.16099 | 0.16099 | 0.0 | 0.73 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18874 | 0.18874 | 0.18874 | 0.0 | 0.86 Other | | 0.05475 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27677e+06 ave 1.27677e+06 max 1.27677e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276774 Ave neighs/atom = 638.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.625477483891, Press = -0.219487813923996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7492.4622 -7492.4622 -7557.8085 -7557.8085 252.89692 252.89692 113150.13 113150.13 -2.7516309 -2.7516309 61000 -7492.3433 -7492.3433 -7558.0709 -7558.0709 254.37248 254.37248 113068.73 113068.73 659.78551 659.78551 Loop time of 21.9955 on 1 procs for 1000 steps with 2000 atoms Performance: 3.928 ns/day, 6.110 hours/ns, 45.464 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.473 | 21.473 | 21.473 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19901 | 0.19901 | 0.19901 | 0.0 | 0.90 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.30892 | 0.30892 | 0.30892 | 0.0 | 1.40 Other | | 0.0149 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27676e+06 ave 1.27676e+06 max 1.27676e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276756 Ave neighs/atom = 638.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.566821233966, Press = -0.0212256460466848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7492.3433 -7492.3433 -7558.0709 -7558.0709 254.37248 254.37248 113068.73 113068.73 659.78551 659.78551 62000 -7491.5944 -7491.5944 -7556.5184 -7556.5184 251.26251 251.26251 113097.98 113097.98 522.2553 522.2553 Loop time of 22.343 on 1 procs for 1000 steps with 2000 atoms Performance: 3.867 ns/day, 6.206 hours/ns, 44.757 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.018 | 22.018 | 22.018 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078687 | 0.078687 | 0.078687 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19129 | 0.19129 | 0.19129 | 0.0 | 0.86 Other | | 0.05465 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27787e+06 ave 1.27787e+06 max 1.27787e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277868 Ave neighs/atom = 638.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.562079838492, Press = 0.0239470060842848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7491.5944 -7491.5944 -7556.5184 -7556.5184 251.26251 251.26251 113097.98 113097.98 522.2553 522.2553 63000 -7491.5908 -7491.5908 -7555.0564 -7555.0564 245.61845 245.61845 113081.07 113081.07 755.52161 755.52161 Loop time of 22.1198 on 1 procs for 1000 steps with 2000 atoms Performance: 3.906 ns/day, 6.144 hours/ns, 45.208 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.614 | 21.614 | 21.614 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18855 | 0.18855 | 0.18855 | 0.0 | 0.85 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28224 | 0.28224 | 0.28224 | 0.0 | 1.28 Other | | 0.03481 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10662 ave 10662 max 10662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27746e+06 ave 1.27746e+06 max 1.27746e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277456 Ave neighs/atom = 638.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.547424162712, Press = -0.0395855194643191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7491.5908 -7491.5908 -7555.0564 -7555.0564 245.61845 245.61845 113081.07 113081.07 755.52161 755.52161 64000 -7488.0841 -7488.0841 -7554.4777 -7554.4777 256.95005 256.95005 113068.42 113068.42 948.50267 948.50267 Loop time of 22.5976 on 1 procs for 1000 steps with 2000 atoms Performance: 3.823 ns/day, 6.277 hours/ns, 44.253 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.214 | 22.214 | 22.214 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13915 | 0.13915 | 0.13915 | 0.0 | 0.62 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.20922 | 0.20922 | 0.20922 | 0.0 | 0.93 Other | | 0.03477 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10653 ave 10653 max 10653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27761e+06 ave 1.27761e+06 max 1.27761e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277610 Ave neighs/atom = 638.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.577999283218, Press = 0.314341182346701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7488.0841 -7488.0841 -7554.4777 -7554.4777 256.95005 256.95005 113068.42 113068.42 948.50267 948.50267 65000 -7491.5138 -7491.5138 -7558.6429 -7558.6429 259.79654 259.79654 113169.13 113169.13 -193.45723 -193.45723 Loop time of 21.5567 on 1 procs for 1000 steps with 2000 atoms Performance: 4.008 ns/day, 5.988 hours/ns, 46.389 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.174 | 21.174 | 21.174 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11879 | 0.11879 | 0.11879 | 0.0 | 0.55 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24911 | 0.24911 | 0.24911 | 0.0 | 1.16 Other | | 0.01468 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10646 ave 10646 max 10646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27764e+06 ave 1.27764e+06 max 1.27764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277640 Ave neighs/atom = 638.82 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.582213679332, Press = -0.030736868948688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7491.5138 -7491.5138 -7558.6429 -7558.6429 259.79654 259.79654 113169.13 113169.13 -193.45723 -193.45723 66000 -7490.612 -7490.612 -7556.4058 -7556.4058 254.6289 254.6289 113129.84 113129.84 298.09484 298.09484 Loop time of 21.6191 on 1 procs for 1000 steps with 2000 atoms Performance: 3.996 ns/day, 6.005 hours/ns, 46.255 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.376 | 21.376 | 21.376 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11868 | 0.11868 | 0.11868 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1096 | 0.1096 | 0.1096 | 0.0 | 0.51 Other | | 0.01478 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27634e+06 ave 1.27634e+06 max 1.27634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276336 Ave neighs/atom = 638.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.619680522493, Press = 0.068507412628242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7490.612 -7490.612 -7556.4058 -7556.4058 254.6289 254.6289 113129.84 113129.84 298.09484 298.09484 67000 -7493.4347 -7493.4347 -7557.447 -7557.447 247.73398 247.73398 113217.25 113217.25 -463.69084 -463.69084 Loop time of 21.7671 on 1 procs for 1000 steps with 2000 atoms Performance: 3.969 ns/day, 6.046 hours/ns, 45.941 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.404 | 21.404 | 21.404 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15895 | 0.15895 | 0.15895 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16929 | 0.16929 | 0.16929 | 0.0 | 0.78 Other | | 0.03458 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10685 ave 10685 max 10685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27674e+06 ave 1.27674e+06 max 1.27674e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276740 Ave neighs/atom = 638.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.578718834339, Press = 0.0431661841346984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7493.4347 -7493.4347 -7557.447 -7557.447 247.73398 247.73398 113217.25 113217.25 -463.69084 -463.69084 68000 -7493.2202 -7493.2202 -7558.0412 -7558.0412 250.8638 250.8638 113141.63 113141.63 58.907441 58.907441 Loop time of 21.5476 on 1 procs for 1000 steps with 2000 atoms Performance: 4.010 ns/day, 5.985 hours/ns, 46.409 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.216 | 21.216 | 21.216 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13821 | 0.13821 | 0.13821 | 0.0 | 0.64 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17837 | 0.17837 | 0.17837 | 0.0 | 0.83 Other | | 0.01448 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10657 ave 10657 max 10657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27618e+06 ave 1.27618e+06 max 1.27618e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276176 Ave neighs/atom = 638.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.570113045756, Press = -0.0432829896591229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7493.2202 -7493.2202 -7558.0412 -7558.0412 250.8638 250.8638 113141.63 113141.63 58.907441 58.907441 69000 -7487.8664 -7487.8664 -7556.5137 -7556.5137 265.67223 265.67223 113192.23 113192.23 -174.36389 -174.36389 Loop time of 22.1123 on 1 procs for 1000 steps with 2000 atoms Performance: 3.907 ns/day, 6.142 hours/ns, 45.224 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.77 | 21.77 | 21.77 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13909 | 0.13909 | 0.13909 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18863 | 0.18863 | 0.18863 | 0.0 | 0.85 Other | | 0.01475 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10646 ave 10646 max 10646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27655e+06 ave 1.27655e+06 max 1.27655e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276546 Ave neighs/atom = 638.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.567890467728, Press = -0.107206203356867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7487.8664 -7487.8664 -7556.5137 -7556.5137 265.67223 265.67223 113192.23 113192.23 -174.36389 -174.36389 70000 -7492.035 -7492.035 -7556.4363 -7556.4363 249.23968 249.23968 113016.26 113016.26 1194.8668 1194.8668 Loop time of 19.9577 on 1 procs for 1000 steps with 2000 atoms Performance: 4.329 ns/day, 5.544 hours/ns, 50.106 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.729 | 19.729 | 19.729 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10868 | 0.10868 | 0.10868 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10491 | 0.10491 | 0.10491 | 0.0 | 0.53 Other | | 0.01471 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10650 ave 10650 max 10650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27592e+06 ave 1.27592e+06 max 1.27592e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275924 Ave neighs/atom = 637.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.586252761314, Press = 0.0591795584208117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7492.035 -7492.035 -7556.4363 -7556.4363 249.23968 249.23968 113016.26 113016.26 1194.8668 1194.8668 71000 -7489.5891 -7489.5891 -7556.5105 -7556.5105 258.99282 258.99282 113161.57 113161.57 47.227526 47.227526 Loop time of 21.629 on 1 procs for 1000 steps with 2000 atoms Performance: 3.995 ns/day, 6.008 hours/ns, 46.234 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.327 | 21.327 | 21.327 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15896 | 0.15896 | 0.15896 | 0.0 | 0.73 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10826 | 0.10826 | 0.10826 | 0.0 | 0.50 Other | | 0.03489 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27835e+06 ave 1.27835e+06 max 1.27835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278354 Ave neighs/atom = 639.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.603233854054, Press = 0.291789068085743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7489.5891 -7489.5891 -7556.5105 -7556.5105 258.99282 258.99282 113161.57 113161.57 47.227526 47.227526 72000 -7493.653 -7493.653 -7558.5967 -7558.5967 251.33866 251.33866 113235.2 113235.2 -670.1715 -670.1715 Loop time of 21.9726 on 1 procs for 1000 steps with 2000 atoms Performance: 3.932 ns/day, 6.104 hours/ns, 45.511 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.61 | 21.61 | 21.61 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13864 | 0.13864 | 0.13864 | 0.0 | 0.63 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.18909 | 0.18909 | 0.18909 | 0.0 | 0.86 Other | | 0.03476 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10666 ave 10666 max 10666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27633e+06 ave 1.27633e+06 max 1.27633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276334 Ave neighs/atom = 638.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.591135011988, Press = -0.0415305843386645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7493.653 -7493.653 -7558.5967 -7558.5967 251.33866 251.33866 113235.2 113235.2 -670.1715 -670.1715 73000 -7490.1996 -7490.1996 -7554.8097 -7554.8097 250.04789 250.04789 113182.24 113182.24 -45.348556 -45.348556 Loop time of 21.7896 on 1 procs for 1000 steps with 2000 atoms Performance: 3.965 ns/day, 6.053 hours/ns, 45.894 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.419 | 21.419 | 21.419 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098663 | 0.098663 | 0.098663 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2377 | 0.2377 | 0.2377 | 0.0 | 1.09 Other | | 0.03464 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27563e+06 ave 1.27563e+06 max 1.27563e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275628 Ave neighs/atom = 637.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.586948443727, Press = -0.086285549281393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7490.1996 -7490.1996 -7554.8097 -7554.8097 250.04789 250.04789 113182.24 113182.24 -45.348556 -45.348556 74000 -7491.701 -7491.701 -7557.0764 -7557.0764 253.00962 253.00962 113146.01 113146.01 74.765047 74.765047 Loop time of 22.8381 on 1 procs for 1000 steps with 2000 atoms Performance: 3.783 ns/day, 6.344 hours/ns, 43.787 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.395 | 22.395 | 22.395 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11897 | 0.11897 | 0.11897 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26888 | 0.26888 | 0.26888 | 0.0 | 1.18 Other | | 0.05478 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10662 ave 10662 max 10662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27645e+06 ave 1.27645e+06 max 1.27645e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276450 Ave neighs/atom = 638.225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.589085310555, Press = 0.0505849222498307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7491.701 -7491.701 -7557.0764 -7557.0764 253.00962 253.00962 113146.01 113146.01 74.765047 74.765047 75000 -7488.366 -7488.366 -7554.7598 -7554.7598 256.95106 256.95106 113304.94 113304.94 -928.30328 -928.30328 Loop time of 20.6119 on 1 procs for 1000 steps with 2000 atoms Performance: 4.192 ns/day, 5.726 hours/ns, 48.516 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.285 | 20.285 | 20.285 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15912 | 0.15912 | 0.15912 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13292 | 0.13292 | 0.13292 | 0.0 | 0.64 Other | | 0.03464 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10670 ave 10670 max 10670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27675e+06 ave 1.27675e+06 max 1.27675e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276750 Ave neighs/atom = 638.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.617423398301, Press = -0.0327292177654797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7488.366 -7488.366 -7554.7598 -7554.7598 256.95106 256.95106 113304.94 113304.94 -928.30328 -928.30328 76000 -7493.3026 -7493.3026 -7557.1417 -7557.1417 247.06404 247.06404 113212.19 113212.19 -404.89697 -404.89697 Loop time of 22.8206 on 1 procs for 1000 steps with 2000 atoms Performance: 3.786 ns/day, 6.339 hours/ns, 43.820 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.315 | 22.315 | 22.315 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11897 | 0.11897 | 0.11897 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3314 | 0.3314 | 0.3314 | 0.0 | 1.45 Other | | 0.05489 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10660 ave 10660 max 10660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27535e+06 ave 1.27535e+06 max 1.27535e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275354 Ave neighs/atom = 637.677 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.617228195236, Press = -0.111181041900215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7493.3026 -7493.3026 -7557.1417 -7557.1417 247.06404 247.06404 113212.19 113212.19 -404.89697 -404.89697 77000 -7489.8138 -7489.8138 -7557.4897 -7557.4897 261.913 261.913 113114.71 113114.71 329.39091 329.39091 Loop time of 20.0232 on 1 procs for 1000 steps with 2000 atoms Performance: 4.315 ns/day, 5.562 hours/ns, 49.942 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.781 | 19.781 | 19.781 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07842 | 0.07842 | 0.07842 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1294 | 0.1294 | 0.1294 | 0.0 | 0.65 Other | | 0.03465 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10666 ave 10666 max 10666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27604e+06 ave 1.27604e+06 max 1.27604e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276036 Ave neighs/atom = 638.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.595727459249, Press = 0.0999820818730831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -7489.8138 -7489.8138 -7557.4897 -7557.4897 261.913 261.913 113114.71 113114.71 329.39091 329.39091 78000 -7490.8087 -7490.8087 -7556.2536 -7556.2536 253.27871 253.27871 113106 113106 429.92154 429.92154 Loop time of 21.7723 on 1 procs for 1000 steps with 2000 atoms Performance: 3.968 ns/day, 6.048 hours/ns, 45.930 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.51 | 21.51 | 21.51 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098544 | 0.098544 | 0.098544 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14875 | 0.14875 | 0.14875 | 0.0 | 0.68 Other | | 0.01473 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10674 ave 10674 max 10674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27711e+06 ave 1.27711e+06 max 1.27711e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277110 Ave neighs/atom = 638.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.596828641248, Press = -0.0587007414165972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -7490.8087 -7490.8087 -7556.2536 -7556.2536 253.27871 253.27871 113106 113106 429.92154 429.92154 79000 -7491.8239 -7491.8239 -7558.5608 -7558.5608 258.27885 258.27885 113064.39 113064.39 662.98813 662.98813 Loop time of 21.4206 on 1 procs for 1000 steps with 2000 atoms Performance: 4.033 ns/day, 5.950 hours/ns, 46.684 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.967 | 20.967 | 20.967 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17935 | 0.17935 | 0.17935 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23932 | 0.23932 | 0.23932 | 0.0 | 1.12 Other | | 0.03471 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10658 ave 10658 max 10658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27731e+06 ave 1.27731e+06 max 1.27731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277310 Ave neighs/atom = 638.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.624540647631, Press = 0.0476426834144931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -7491.8239 -7491.8239 -7558.5608 -7558.5608 258.27885 258.27885 113064.39 113064.39 662.98813 662.98813 80000 -7488.3971 -7488.3971 -7554.7402 -7554.7402 256.75475 256.75475 113200 113200 -65.947459 -65.947459 Loop time of 20.5918 on 1 procs for 1000 steps with 2000 atoms Performance: 4.196 ns/day, 5.720 hours/ns, 48.563 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.184 | 20.184 | 20.184 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12859 | 0.12859 | 0.12859 | 0.0 | 0.62 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24462 | 0.24462 | 0.24462 | 0.0 | 1.19 Other | | 0.03462 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10670 ave 10670 max 10670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27744e+06 ave 1.27744e+06 max 1.27744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277438 Ave neighs/atom = 638.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.633834272044, Press = 0.152223170600807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -7488.3971 -7488.3971 -7554.7402 -7554.7402 256.75475 256.75475 113200 113200 -65.947459 -65.947459 81000 -7493.5753 -7493.5753 -7557.1914 -7557.1914 246.20068 246.20068 113252.79 113252.79 -734.84069 -734.84069 Loop time of 19.8367 on 1 procs for 1000 steps with 2000 atoms Performance: 4.356 ns/day, 5.510 hours/ns, 50.412 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.499 | 19.499 | 19.499 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099567 | 0.099567 | 0.099567 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22315 | 0.22315 | 0.22315 | 0.0 | 1.12 Other | | 0.0147 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27634e+06 ave 1.27634e+06 max 1.27634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276344 Ave neighs/atom = 638.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.635859899236, Press = -0.118473676258724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -7493.5753 -7493.5753 -7557.1914 -7557.1914 246.20068 246.20068 113252.79 113252.79 -734.84069 -734.84069 82000 -7490.6549 -7490.6549 -7558.6307 -7558.6307 263.07342 263.07342 113087.79 113087.79 460.29946 460.29946 Loop time of 19.7963 on 1 procs for 1000 steps with 2000 atoms Performance: 4.364 ns/day, 5.499 hours/ns, 50.514 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.451 | 19.451 | 19.451 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12098 | 0.12098 | 0.12098 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20936 | 0.20936 | 0.20936 | 0.0 | 1.06 Other | | 0.01448 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10653 ave 10653 max 10653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27585e+06 ave 1.27585e+06 max 1.27585e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275846 Ave neighs/atom = 637.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.648252383999, Press = -0.0597753883488786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -7490.6549 -7490.6549 -7558.6307 -7558.6307 263.07342 263.07342 113087.79 113087.79 460.29946 460.29946 83000 -7487.4736 -7487.4736 -7555.1594 -7555.1594 261.95108 261.95108 113254.19 113254.19 -558.52945 -558.52945 Loop time of 19.9137 on 1 procs for 1000 steps with 2000 atoms Performance: 4.339 ns/day, 5.532 hours/ns, 50.217 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.493 | 19.493 | 19.493 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1521 | 0.1521 | 0.1521 | 0.0 | 0.76 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.2339 | 0.2339 | 0.2339 | 0.0 | 1.17 Other | | 0.03466 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27754e+06 ave 1.27754e+06 max 1.27754e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277542 Ave neighs/atom = 638.771 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.656638146912, Press = 0.0683674488777313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -7487.4736 -7487.4736 -7555.1594 -7555.1594 261.95108 261.95108 113254.19 113254.19 -558.52945 -558.52945 84000 -7492.9749 -7492.9749 -7558.0317 -7558.0317 251.77657 251.77657 113299.14 113299.14 -1122.5164 -1122.5164 Loop time of 19.836 on 1 procs for 1000 steps with 2000 atoms Performance: 4.356 ns/day, 5.510 hours/ns, 50.413 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.543 | 19.543 | 19.543 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12368 | 0.12368 | 0.12368 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1549 | 0.1549 | 0.1549 | 0.0 | 0.78 Other | | 0.0147 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10646 ave 10646 max 10646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27568e+06 ave 1.27568e+06 max 1.27568e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275682 Ave neighs/atom = 637.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.670906724488, Press = -0.126497206943356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -7492.9749 -7492.9749 -7558.0317 -7558.0317 251.77657 251.77657 113299.14 113299.14 -1122.5164 -1122.5164 85000 -7489.9371 -7489.9371 -7555.9372 -7555.9372 255.42748 255.42748 113198.47 113198.47 -167.96967 -167.96967 Loop time of 19.8638 on 1 procs for 1000 steps with 2000 atoms Performance: 4.350 ns/day, 5.518 hours/ns, 50.343 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.51 | 19.51 | 19.51 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15022 | 0.15022 | 0.15022 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18832 | 0.18832 | 0.18832 | 0.0 | 0.95 Other | | 0.01478 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10660 ave 10660 max 10660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27531e+06 ave 1.27531e+06 max 1.27531e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275314 Ave neighs/atom = 637.657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.663062632697, Press = -0.0750340612337848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -7489.9371 -7489.9371 -7555.9372 -7555.9372 255.42748 255.42748 113198.47 113198.47 -167.96967 -167.96967 86000 -7492.3819 -7492.3819 -7556.9537 -7556.9537 249.89939 249.89939 113135.34 113135.34 193.17298 193.17298 Loop time of 18.5819 on 1 procs for 1000 steps with 2000 atoms Performance: 4.650 ns/day, 5.162 hours/ns, 53.816 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.34 | 18.34 | 18.34 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078512 | 0.078512 | 0.078512 | 0.0 | 0.42 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12875 | 0.12875 | 0.12875 | 0.0 | 0.69 Other | | 0.03484 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10657 ave 10657 max 10657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27638e+06 ave 1.27638e+06 max 1.27638e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276378 Ave neighs/atom = 638.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.629452901015, Press = -0.0215410045198416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -7492.3819 -7492.3819 -7556.9537 -7556.9537 249.89939 249.89939 113135.34 113135.34 193.17298 193.17298 87000 -7490.3114 -7490.3114 -7555.3649 -7555.3649 251.76351 251.76351 113139.01 113139.01 296.56416 296.56416 Loop time of 18.4289 on 1 procs for 1000 steps with 2000 atoms Performance: 4.688 ns/day, 5.119 hours/ns, 54.263 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.187 | 18.187 | 18.187 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098458 | 0.098458 | 0.098458 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10902 | 0.10902 | 0.10902 | 0.0 | 0.59 Other | | 0.03453 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27654e+06 ave 1.27654e+06 max 1.27654e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276536 Ave neighs/atom = 638.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.609320504559, Press = -0.01193318441771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -7490.3114 -7490.3114 -7555.3649 -7555.3649 251.76351 251.76351 113139.01 113139.01 296.56416 296.56416 88000 -7490.3936 -7490.3936 -7556.9758 -7556.9758 257.67971 257.67971 113140.84 113140.84 166.10621 166.10621 Loop time of 15.5706 on 1 procs for 1000 steps with 2000 atoms Performance: 5.549 ns/day, 4.325 hours/ns, 64.224 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.258 | 15.258 | 15.258 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088388 | 0.088388 | 0.088388 | 0.0 | 0.57 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18985 | 0.18985 | 0.18985 | 0.0 | 1.22 Other | | 0.03459 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10658 ave 10658 max 10658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27657e+06 ave 1.27657e+06 max 1.27657e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276570 Ave neighs/atom = 638.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.586526253546, Press = -0.17652580185068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -7490.3936 -7490.3936 -7556.9758 -7556.9758 257.67971 257.67971 113140.84 113140.84 166.10621 166.10621 89000 -7492.081 -7492.081 -7556.6476 -7556.6476 249.87963 249.87963 113080.05 113080.05 606.34584 606.34584 Loop time of 18.8461 on 1 procs for 1000 steps with 2000 atoms Performance: 4.585 ns/day, 5.235 hours/ns, 53.061 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.614 | 18.614 | 18.614 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078197 | 0.078197 | 0.078197 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13914 | 0.13914 | 0.13914 | 0.0 | 0.74 Other | | 0.01458 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27706e+06 ave 1.27706e+06 max 1.27706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277062 Ave neighs/atom = 638.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.600354667689, Press = 0.0693279687991304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -7492.081 -7492.081 -7556.6476 -7556.6476 249.87963 249.87963 113080.05 113080.05 606.34584 606.34584 90000 -7490.6414 -7490.6414 -7555.8468 -7555.8468 252.35143 252.35143 113172.65 113172.65 43.564551 43.564551 Loop time of 17.1031 on 1 procs for 1000 steps with 2000 atoms Performance: 5.052 ns/day, 4.751 hours/ns, 58.469 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.77 | 16.77 | 16.77 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12898 | 0.12898 | 0.12898 | 0.0 | 0.75 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18935 | 0.18935 | 0.18935 | 0.0 | 1.11 Other | | 0.01468 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27776e+06 ave 1.27776e+06 max 1.27776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277756 Ave neighs/atom = 638.878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.601491222983, Press = -0.138850070615341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -7490.6414 -7490.6414 -7555.8468 -7555.8468 252.35143 252.35143 113172.65 113172.65 43.564551 43.564551 91000 -7492.1056 -7492.1056 -7557.8306 -7557.8306 254.36256 254.36256 113110.69 113110.69 287.0843 287.0843 Loop time of 17.7193 on 1 procs for 1000 steps with 2000 atoms Performance: 4.876 ns/day, 4.922 hours/ns, 56.435 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.438 | 17.438 | 17.438 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097956 | 0.097956 | 0.097956 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16847 | 0.16847 | 0.16847 | 0.0 | 0.95 Other | | 0.0145 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27675e+06 ave 1.27675e+06 max 1.27675e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276748 Ave neighs/atom = 638.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.609796584164, Press = 0.113912585963218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -7492.1056 -7492.1056 -7557.8306 -7557.8306 254.36256 254.36256 113110.69 113110.69 287.0843 287.0843 92000 -7489.438 -7489.438 -7555.2602 -7555.2602 254.73881 254.73881 113204.72 113204.72 -140.20373 -140.20373 Loop time of 17.4966 on 1 procs for 1000 steps with 2000 atoms Performance: 4.938 ns/day, 4.860 hours/ns, 57.154 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.254 | 17.254 | 17.254 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077789 | 0.077789 | 0.077789 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14987 | 0.14987 | 0.14987 | 0.0 | 0.86 Other | | 0.01468 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10668 ave 10668 max 10668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27715e+06 ave 1.27715e+06 max 1.27715e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277146 Ave neighs/atom = 638.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.610516524526, Press = -0.0105986279580252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -7489.438 -7489.438 -7555.2602 -7555.2602 254.73881 254.73881 113204.72 113204.72 -140.20373 -140.20373 93000 -7491.2882 -7491.2882 -7556.1155 -7556.1155 250.88828 250.88828 113273.07 113273.07 -823.99913 -823.99913 Loop time of 18.734 on 1 procs for 1000 steps with 2000 atoms Performance: 4.612 ns/day, 5.204 hours/ns, 53.379 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.473 | 18.473 | 18.473 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057592 | 0.057592 | 0.057592 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18878 | 0.18878 | 0.18878 | 0.0 | 1.01 Other | | 0.0144 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27631e+06 ave 1.27631e+06 max 1.27631e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276314 Ave neighs/atom = 638.157 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.628558140475, Press = -0.167878594831397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -7491.2882 -7491.2882 -7556.1155 -7556.1155 250.88828 250.88828 113273.07 113273.07 -823.99913 -823.99913 94000 -7491.1472 -7491.1472 -7555.592 -7555.592 249.40806 249.40806 113162.94 113162.94 111.63301 111.63301 Loop time of 18.7951 on 1 procs for 1000 steps with 2000 atoms Performance: 4.597 ns/day, 5.221 hours/ns, 53.205 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.46 | 18.46 | 18.46 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15804 | 0.15804 | 0.15804 | 0.0 | 0.84 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16166 | 0.16166 | 0.16166 | 0.0 | 0.86 Other | | 0.01489 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27538e+06 ave 1.27538e+06 max 1.27538e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275380 Ave neighs/atom = 637.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.617451250164, Press = -0.0526675777828329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -7491.1472 -7491.1472 -7555.592 -7555.592 249.40806 249.40806 113162.94 113162.94 111.63301 111.63301 95000 -7491.6131 -7491.6131 -7556.7427 -7556.7427 252.05827 252.05827 113063.72 113063.72 706.16821 706.16821 Loop time of 18.6173 on 1 procs for 1000 steps with 2000 atoms Performance: 4.641 ns/day, 5.171 hours/ns, 53.713 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.274 | 18.274 | 18.274 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098335 | 0.098335 | 0.098335 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23017 | 0.23017 | 0.23017 | 0.0 | 1.24 Other | | 0.01452 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10657 ave 10657 max 10657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27654e+06 ave 1.27654e+06 max 1.27654e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276544 Ave neighs/atom = 638.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.639230778697, Press = 0.0263781758532027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -7491.6131 -7491.6131 -7556.7427 -7556.7427 252.05827 252.05827 113063.72 113063.72 706.16821 706.16821 96000 -7492.0202 -7492.0202 -7557.8187 -7557.8187 254.6469 254.6469 113158.03 113158.03 -57.148452 -57.148452 Loop time of 17.8769 on 1 procs for 1000 steps with 2000 atoms Performance: 4.833 ns/day, 4.966 hours/ns, 55.938 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.575 | 17.575 | 17.575 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098086 | 0.098086 | 0.098086 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1886 | 0.1886 | 0.1886 | 0.0 | 1.05 Other | | 0.01477 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10666 ave 10666 max 10666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27771e+06 ave 1.27771e+06 max 1.27771e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277710 Ave neighs/atom = 638.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.648139183454, Press = 0.111829725467945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -7492.0202 -7492.0202 -7557.8187 -7557.8187 254.6469 254.6469 113158.03 113158.03 -57.148452 -57.148452 97000 -7493.9576 -7493.9576 -7557.6342 -7557.6342 246.43472 246.43472 113320.16 113320.16 -1212.2236 -1212.2236 Loop time of 16.5322 on 1 procs for 1000 steps with 2000 atoms Performance: 5.226 ns/day, 4.592 hours/ns, 60.488 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.199 | 16.199 | 16.199 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098493 | 0.098493 | 0.098493 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20004 | 0.20004 | 0.20004 | 0.0 | 1.21 Other | | 0.03474 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27679e+06 ave 1.27679e+06 max 1.27679e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276792 Ave neighs/atom = 638.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.650863168154, Press = 0.0521081022271747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -7493.9576 -7493.9576 -7557.6342 -7557.6342 246.43472 246.43472 113320.16 113320.16 -1212.2236 -1212.2236 98000 -7489.0931 -7489.0931 -7556.4817 -7556.4817 260.80107 260.80107 113152.28 113152.28 66.724367 66.724367 Loop time of 16.0859 on 1 procs for 1000 steps with 2000 atoms Performance: 5.371 ns/day, 4.468 hours/ns, 62.166 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.782 | 15.782 | 15.782 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078859 | 0.078859 | 0.078859 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19022 | 0.19022 | 0.19022 | 0.0 | 1.18 Other | | 0.03464 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10662 ave 10662 max 10662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2753e+06 ave 1.2753e+06 max 1.2753e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275304 Ave neighs/atom = 637.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.648246870894, Press = -0.10078868302793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -7489.0931 -7489.0931 -7556.4817 -7556.4817 260.80107 260.80107 113152.28 113152.28 66.724367 66.724367 99000 -7492.0688 -7492.0688 -7556.118 -7556.118 247.87698 247.87698 113126.51 113126.51 315.31782 315.31782 Loop time of 17.1115 on 1 procs for 1000 steps with 2000 atoms Performance: 5.049 ns/day, 4.753 hours/ns, 58.440 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.658 | 16.658 | 16.658 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21872 | 0.21872 | 0.21872 | 0.0 | 1.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22023 | 0.22023 | 0.22023 | 0.0 | 1.29 Other | | 0.01465 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27648e+06 ave 1.27648e+06 max 1.27648e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276476 Ave neighs/atom = 638.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.656444448639, Press = -0.0973558418809042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -7492.0688 -7492.0688 -7556.118 -7556.118 247.87698 247.87698 113126.51 113126.51 315.31782 315.31782 100000 -7490.8572 -7490.8572 -7552.5383 -7552.5383 238.71232 238.71232 113146.49 113146.49 406.2368 406.2368 Loop time of 16.6154 on 1 procs for 1000 steps with 2000 atoms Performance: 5.200 ns/day, 4.615 hours/ns, 60.185 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.332 | 16.332 | 16.332 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11783 | 0.11783 | 0.11783 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13072 | 0.13072 | 0.13072 | 0.0 | 0.79 Other | | 0.03458 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10665 ave 10665 max 10665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27744e+06 ave 1.27744e+06 max 1.27744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277438 Ave neighs/atom = 638.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.674660956381, Press = 0.0453447789117977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -7490.8572 -7490.8572 -7552.5383 -7552.5383 238.71232 238.71232 113146.49 113146.49 406.2368 406.2368 101000 -7490.0349 -7490.0349 -7556.5087 -7556.5087 257.26053 257.26053 113215.89 113215.89 -332.60185 -332.60185 Loop time of 19.1323 on 1 procs for 1000 steps with 2000 atoms Performance: 4.516 ns/day, 5.315 hours/ns, 52.268 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.829 | 18.829 | 18.829 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11789 | 0.11789 | 0.11789 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17063 | 0.17063 | 0.17063 | 0.0 | 0.89 Other | | 0.01468 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10671 ave 10671 max 10671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2769e+06 ave 1.2769e+06 max 1.2769e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276896 Ave neighs/atom = 638.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.673622676651, Press = -0.0322352274244505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -7490.0349 -7490.0349 -7556.5087 -7556.5087 257.26053 257.26053 113215.89 113215.89 -332.60185 -332.60185 102000 -7490.0044 -7490.0044 -7557.2236 -7557.2236 260.14558 260.14558 113199.21 113199.21 -279.8877 -279.8877 Loop time of 17.5629 on 1 procs for 1000 steps with 2000 atoms Performance: 4.919 ns/day, 4.879 hours/ns, 56.938 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.179 | 17.179 | 17.179 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15792 | 0.15792 | 0.15792 | 0.0 | 0.90 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1712 | 0.1712 | 0.1712 | 0.0 | 0.97 Other | | 0.05466 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27608e+06 ave 1.27608e+06 max 1.27608e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276084 Ave neighs/atom = 638.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.695088780376, Press = -0.10915051769362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -7490.0044 -7490.0044 -7557.2236 -7557.2236 260.14558 260.14558 113199.21 113199.21 -279.8877 -279.8877 103000 -7489.3101 -7489.3101 -7555.8752 -7555.8752 257.61402 257.61402 113086.76 113086.76 673.17834 673.17834 Loop time of 16.1646 on 1 procs for 1000 steps with 2000 atoms Performance: 5.345 ns/day, 4.490 hours/ns, 61.864 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.86 | 15.86 | 15.86 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099386 | 0.099386 | 0.099386 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15084 | 0.15084 | 0.15084 | 0.0 | 0.93 Other | | 0.05466 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27653e+06 ave 1.27653e+06 max 1.27653e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276528 Ave neighs/atom = 638.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.697455637129, Press = 0.00990874309575383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -7489.3101 -7489.3101 -7555.8752 -7555.8752 257.61402 257.61402 113086.76 113086.76 673.17834 673.17834 104000 -7492.0568 -7492.0568 -7557.6903 -7557.6903 254.00836 254.00836 113311.11 113311.11 -1211.9905 -1211.9905 Loop time of 18.5658 on 1 procs for 1000 steps with 2000 atoms Performance: 4.654 ns/day, 5.157 hours/ns, 53.863 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.267 | 18.267 | 18.267 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15478 | 0.15478 | 0.15478 | 0.0 | 0.83 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12912 | 0.12912 | 0.12912 | 0.0 | 0.70 Other | | 0.0147 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10670 ave 10670 max 10670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2772e+06 ave 1.2772e+06 max 1.2772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277198 Ave neighs/atom = 638.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.710661523071, Press = -0.0603515833132926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -7492.0568 -7492.0568 -7557.6903 -7557.6903 254.00836 254.00836 113311.11 113311.11 -1211.9905 -1211.9905 105000 -7487.5841 -7487.5841 -7555.3099 -7555.3099 262.10561 262.10561 113181.83 113181.83 -44.42694 -44.42694 Loop time of 17.0189 on 1 procs for 1000 steps with 2000 atoms Performance: 5.077 ns/day, 4.727 hours/ns, 58.758 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.686 | 16.686 | 16.686 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078965 | 0.078965 | 0.078965 | 0.0 | 0.46 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21921 | 0.21921 | 0.21921 | 0.0 | 1.29 Other | | 0.03456 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27502e+06 ave 1.27502e+06 max 1.27502e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275016 Ave neighs/atom = 637.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.710759282032, Press = -0.127340126330807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -7487.5841 -7487.5841 -7555.3099 -7555.3099 262.10561 262.10561 113181.83 113181.83 -44.42694 -44.42694 106000 -7491.4232 -7491.4232 -7557.2142 -7557.2142 254.61809 254.61809 113032.9 113032.9 967.87712 967.87712 Loop time of 17.8207 on 1 procs for 1000 steps with 2000 atoms Performance: 4.848 ns/day, 4.950 hours/ns, 56.115 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.598 | 17.598 | 17.598 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0588 | 0.0588 | 0.0588 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12912 | 0.12912 | 0.12912 | 0.0 | 0.72 Other | | 0.03482 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10665 ave 10665 max 10665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27621e+06 ave 1.27621e+06 max 1.27621e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276214 Ave neighs/atom = 638.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.720144111161, Press = 0.0992668155683146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -7491.4232 -7491.4232 -7557.2142 -7557.2142 254.61809 254.61809 113032.9 113032.9 967.87712 967.87712 107000 -7491.203 -7491.203 -7556.6622 -7556.6622 253.33377 253.33377 113219.67 113219.67 -448.20446 -448.20446 Loop time of 17.4827 on 1 procs for 1000 steps with 2000 atoms Performance: 4.942 ns/day, 4.856 hours/ns, 57.200 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.079 | 17.079 | 17.079 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15934 | 0.15934 | 0.15934 | 0.0 | 0.91 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22961 | 0.22961 | 0.22961 | 0.0 | 1.31 Other | | 0.0149 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10674 ave 10674 max 10674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27768e+06 ave 1.27768e+06 max 1.27768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277678 Ave neighs/atom = 638.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.721996910356, Press = -0.0101914606237046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -7491.203 -7491.203 -7556.6622 -7556.6622 253.33377 253.33377 113219.67 113219.67 -448.20446 -448.20446 108000 -7491.1318 -7491.1318 -7556.2497 -7556.2497 252.01296 252.01296 113212.66 113212.66 -346.19273 -346.19273 Loop time of 18.1619 on 1 procs for 1000 steps with 2000 atoms Performance: 4.757 ns/day, 5.045 hours/ns, 55.060 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.88 | 17.88 | 17.88 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079091 | 0.079091 | 0.079091 | 0.0 | 0.44 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.16825 | 0.16825 | 0.16825 | 0.0 | 0.93 Other | | 0.03459 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10658 ave 10658 max 10658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2759e+06 ave 1.2759e+06 max 1.2759e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275898 Ave neighs/atom = 637.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.714094936606, Press = -0.0612354495267244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -7491.1318 -7491.1318 -7556.2497 -7556.2497 252.01296 252.01296 113212.66 113212.66 -346.19273 -346.19273 109000 -7494.2135 -7494.2135 -7557.4593 -7557.4593 244.7679 244.7679 113141.95 113141.95 114.12589 114.12589 Loop time of 15.1766 on 1 procs for 1000 steps with 2000 atoms Performance: 5.693 ns/day, 4.216 hours/ns, 65.891 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.011 | 15.011 | 15.011 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058144 | 0.058144 | 0.058144 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.092919 | 0.092919 | 0.092919 | 0.0 | 0.61 Other | | 0.01477 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27627e+06 ave 1.27627e+06 max 1.27627e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276270 Ave neighs/atom = 638.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.700063011513, Press = -0.024596399826579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -7494.2135 -7494.2135 -7557.4593 -7557.4593 244.7679 244.7679 113141.95 113141.95 114.12589 114.12589 110000 -7490.6956 -7490.6956 -7556.5343 -7556.5343 254.80263 254.80263 113132.95 113132.95 204.90051 204.90051 Loop time of 18.5227 on 1 procs for 1000 steps with 2000 atoms Performance: 4.665 ns/day, 5.145 hours/ns, 53.988 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.261 | 18.261 | 18.261 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098464 | 0.098464 | 0.098464 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.80 Other | | 0.01457 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10658 ave 10658 max 10658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27714e+06 ave 1.27714e+06 max 1.27714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277136 Ave neighs/atom = 638.568 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.679117756321, Press = -0.0422131389834038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -7490.6956 -7490.6956 -7556.5343 -7556.5343 254.80263 254.80263 113132.95 113132.95 204.90051 204.90051 111000 -7493.6332 -7493.6332 -7557.7787 -7557.7787 248.24956 248.24956 113230.21 113230.21 -588.69682 -588.69682 Loop time of 20.1082 on 1 procs for 1000 steps with 2000 atoms Performance: 4.297 ns/day, 5.586 hours/ns, 49.731 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.672 | 19.672 | 19.672 | 0.0 | 97.83 Neigh | 0.046381 | 0.046381 | 0.046381 | 0.0 | 0.23 Comm | 0.13976 | 0.13976 | 0.13976 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23596 | 0.23596 | 0.23596 | 0.0 | 1.17 Other | | 0.01454 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10685 ave 10685 max 10685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27667e+06 ave 1.27667e+06 max 1.27667e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276666 Ave neighs/atom = 638.333 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.670402272482, Press = 0.0669226672759478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -7493.6332 -7493.6332 -7557.7787 -7557.7787 248.24956 248.24956 113230.21 113230.21 -588.69682 -588.69682 112000 -7491.5373 -7491.5373 -7553.8811 -7553.8811 241.27718 241.27718 113297.38 113297.38 -843.62173 -843.62173 Loop time of 20.1037 on 1 procs for 1000 steps with 2000 atoms Performance: 4.298 ns/day, 5.584 hours/ns, 49.742 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.803 | 19.803 | 19.803 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099879 | 0.099879 | 0.099879 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14568 | 0.14568 | 0.14568 | 0.0 | 0.72 Other | | 0.05475 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27601e+06 ave 1.27601e+06 max 1.27601e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276012 Ave neighs/atom = 638.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.659975528925, Press = -0.0894574446483782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -7491.5373 -7491.5373 -7553.8811 -7553.8811 241.27718 241.27718 113297.38 113297.38 -843.62173 -843.62173 113000 -7493.6475 -7493.6475 -7558.2536 -7558.2536 250.03215 250.03215 113115.74 113115.74 199.69077 199.69077 Loop time of 19.3912 on 1 procs for 1000 steps with 2000 atoms Performance: 4.456 ns/day, 5.386 hours/ns, 51.570 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.131 | 19.131 | 19.131 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11949 | 0.11949 | 0.11949 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1061 | 0.1061 | 0.1061 | 0.0 | 0.55 Other | | 0.03464 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10645 ave 10645 max 10645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2751e+06 ave 1.2751e+06 max 1.2751e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275098 Ave neighs/atom = 637.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.634988087251, Press = -0.0856314153536466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -7493.6475 -7493.6475 -7558.2536 -7558.2536 250.03215 250.03215 113115.74 113115.74 199.69077 199.69077 114000 -7491.0413 -7491.0413 -7556.4091 -7556.4091 252.97989 252.97989 113179.04 113179.04 -70.281774 -70.281774 Loop time of 19.3357 on 1 procs for 1000 steps with 2000 atoms Performance: 4.468 ns/day, 5.371 hours/ns, 51.718 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.085 | 19.085 | 19.085 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069243 | 0.069243 | 0.069243 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16646 | 0.16646 | 0.16646 | 0.0 | 0.86 Other | | 0.0146 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10678 ave 10678 max 10678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27667e+06 ave 1.27667e+06 max 1.27667e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276674 Ave neighs/atom = 638.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.626267652089, Press = -0.00318016771671758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -7491.0413 -7491.0413 -7556.4091 -7556.4091 252.97989 252.97989 113179.04 113179.04 -70.281774 -70.281774 115000 -7489.4131 -7489.4131 -7555.1843 -7555.1843 254.5412 254.5412 113134.4 113134.4 345.0943 345.0943 Loop time of 19.9611 on 1 procs for 1000 steps with 2000 atoms Performance: 4.328 ns/day, 5.545 hours/ns, 50.097 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.663 | 19.663 | 19.663 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13955 | 0.13955 | 0.13955 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12368 | 0.12368 | 0.12368 | 0.0 | 0.62 Other | | 0.03465 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10664 ave 10664 max 10664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27648e+06 ave 1.27648e+06 max 1.27648e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276478 Ave neighs/atom = 638.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.608279010182, Press = -0.0303999364477093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -7489.4131 -7489.4131 -7555.1843 -7555.1843 254.5412 254.5412 113134.4 113134.4 345.0943 345.0943 116000 -7492.7126 -7492.7126 -7557.9664 -7557.9664 252.53906 252.53906 113059.41 113059.41 739.98011 739.98011 Loop time of 17.9709 on 1 procs for 1000 steps with 2000 atoms Performance: 4.808 ns/day, 4.992 hours/ns, 55.645 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.728 | 17.728 | 17.728 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081446 | 0.081446 | 0.081446 | 0.0 | 0.45 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14716 | 0.14716 | 0.14716 | 0.0 | 0.82 Other | | 0.01463 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10666 ave 10666 max 10666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27697e+06 ave 1.27697e+06 max 1.27697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276968 Ave neighs/atom = 638.484 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.602621728739, Press = -0.00493836692894604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -7492.7126 -7492.7126 -7557.9664 -7557.9664 252.53906 252.53906 113059.41 113059.41 739.98011 739.98011 117000 -7491.1284 -7491.1284 -7557.8787 -7557.8787 258.33067 258.33067 113042.91 113042.91 870.36992 870.36992 Loop time of 16.1957 on 1 procs for 1000 steps with 2000 atoms Performance: 5.335 ns/day, 4.499 hours/ns, 61.745 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.896 | 15.896 | 15.896 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078628 | 0.078628 | 0.078628 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14656 | 0.14656 | 0.14656 | 0.0 | 0.90 Other | | 0.07451 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10673 ave 10673 max 10673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27784e+06 ave 1.27784e+06 max 1.27784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277840 Ave neighs/atom = 638.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.597879159145, Press = 0.131199057332846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -7491.1284 -7491.1284 -7557.8787 -7557.8787 258.33067 258.33067 113042.91 113042.91 870.36992 870.36992 118000 -7488.969 -7488.969 -7555.8974 -7555.8974 259.01986 259.01986 113249.65 113249.65 -632.85807 -632.85807 Loop time of 18.2315 on 1 procs for 1000 steps with 2000 atoms Performance: 4.739 ns/day, 5.064 hours/ns, 54.850 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.932 | 17.932 | 17.932 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11912 | 0.11912 | 0.11912 | 0.0 | 0.65 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.14578 | 0.14578 | 0.14578 | 0.0 | 0.80 Other | | 0.03456 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10675 ave 10675 max 10675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27809e+06 ave 1.27809e+06 max 1.27809e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278086 Ave neighs/atom = 639.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.605270538835, Press = 0.0980118150547242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -7488.969 -7488.969 -7555.8974 -7555.8974 259.01986 259.01986 113249.65 113249.65 -632.85807 -632.85807 119000 -7492.2022 -7492.2022 -7557.0577 -7557.0577 250.99771 250.99771 113205.64 113205.64 -301.87647 -301.87647 Loop time of 19.0232 on 1 procs for 1000 steps with 2000 atoms Performance: 4.542 ns/day, 5.284 hours/ns, 52.567 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.513 | 18.513 | 18.513 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21905 | 0.21905 | 0.21905 | 0.0 | 1.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25667 | 0.25667 | 0.25667 | 0.0 | 1.35 Other | | 0.03464 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10665 ave 10665 max 10665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27564e+06 ave 1.27564e+06 max 1.27564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275640 Ave neighs/atom = 637.82 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.605807032121, Press = -0.151785618986581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -7492.2022 -7492.2022 -7557.0577 -7557.0577 250.99771 250.99771 113205.64 113205.64 -301.87647 -301.87647 120000 -7489.6367 -7489.6367 -7556.5537 -7556.5537 258.97583 258.97583 113114.49 113114.49 362.55258 362.55258 Loop time of 16.7576 on 1 procs for 1000 steps with 2000 atoms Performance: 5.156 ns/day, 4.655 hours/ns, 59.674 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.556 | 16.556 | 16.556 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07954 | 0.07954 | 0.07954 | 0.0 | 0.47 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.10691 | 0.10691 | 0.10691 | 0.0 | 0.64 Other | | 0.01475 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27632e+06 ave 1.27632e+06 max 1.27632e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276320 Ave neighs/atom = 638.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.617792288496, Press = 0.032260903957956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -7489.6367 -7489.6367 -7556.5537 -7556.5537 258.97583 258.97583 113114.49 113114.49 362.55258 362.55258 121000 -7491.9405 -7491.9405 -7557.2319 -7557.2319 252.68451 252.68451 113162.41 113162.41 40.863712 40.863712 Loop time of 15.2736 on 1 procs for 1000 steps with 2000 atoms Performance: 5.657 ns/day, 4.243 hours/ns, 65.473 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.022 | 15.022 | 15.022 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069677 | 0.069677 | 0.069677 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14727 | 0.14727 | 0.14727 | 0.0 | 0.96 Other | | 0.03449 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27692e+06 ave 1.27692e+06 max 1.27692e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276918 Ave neighs/atom = 638.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.621078616139, Press = -0.00691706162451846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -7491.9405 -7491.9405 -7557.2319 -7557.2319 252.68451 252.68451 113162.41 113162.41 40.863712 40.863712 122000 -7488.973 -7488.973 -7555.2012 -7555.2012 256.30978 256.30978 113050.8 113050.8 966.08448 966.08448 Loop time of 16.5772 on 1 procs for 1000 steps with 2000 atoms Performance: 5.212 ns/day, 4.605 hours/ns, 60.324 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.377 | 16.377 | 16.377 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07849 | 0.07849 | 0.07849 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1074 | 0.1074 | 0.1074 | 0.0 | 0.65 Other | | 0.01445 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27674e+06 ave 1.27674e+06 max 1.27674e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276742 Ave neighs/atom = 638.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.627736301203, Press = 0.133708716264469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -7488.973 -7488.973 -7555.2012 -7555.2012 256.30978 256.30978 113050.8 113050.8 966.08448 966.08448 123000 -7491.5278 -7491.5278 -7556.7435 -7556.7435 252.39147 252.39147 113135.73 113135.73 230.46856 230.46856 Loop time of 14.9981 on 1 procs for 1000 steps with 2000 atoms Performance: 5.761 ns/day, 4.166 hours/ns, 66.675 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.779 | 14.779 | 14.779 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07835 | 0.07835 | 0.07835 | 0.0 | 0.52 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10489 | 0.10489 | 0.10489 | 0.0 | 0.70 Other | | 0.03604 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10670 ave 10670 max 10670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27733e+06 ave 1.27733e+06 max 1.27733e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277334 Ave neighs/atom = 638.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.61577105541, Press = 0.119305355040983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -7491.5278 -7491.5278 -7556.7435 -7556.7435 252.39147 252.39147 113135.73 113135.73 230.46856 230.46856 124000 -7488.9173 -7488.9173 -7554.3569 -7554.3569 253.2581 253.2581 113230.67 113230.67 -328.89632 -328.89632 Loop time of 13.3383 on 1 procs for 1000 steps with 2000 atoms Performance: 6.478 ns/day, 3.705 hours/ns, 74.972 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.153 | 13.153 | 13.153 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05878 | 0.05878 | 0.05878 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11177 | 0.11177 | 0.11177 | 0.0 | 0.84 Other | | 0.01479 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10648 ave 10648 max 10648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27679e+06 ave 1.27679e+06 max 1.27679e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276794 Ave neighs/atom = 638.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.601640984594, Press = -0.025238280939771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -7488.9173 -7488.9173 -7554.3569 -7554.3569 253.2581 253.2581 113230.67 113230.67 -328.89632 -328.89632 125000 -7495.1473 -7495.1473 -7558.4674 -7558.4674 245.05547 245.05547 113083.57 113083.57 445.30308 445.30308 Loop time of 13.8544 on 1 procs for 1000 steps with 2000 atoms Performance: 6.236 ns/day, 3.848 hours/ns, 72.179 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.625 | 13.625 | 13.625 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078189 | 0.078189 | 0.078189 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13619 | 0.13619 | 0.13619 | 0.0 | 0.98 Other | | 0.01479 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10662 ave 10662 max 10662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2755e+06 ave 1.2755e+06 max 1.2755e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275500 Ave neighs/atom = 637.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.591531260876, Press = -0.0284245222191605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -7495.1473 -7495.1473 -7558.4674 -7558.4674 245.05547 245.05547 113083.57 113083.57 445.30308 445.30308 126000 -7490.2296 -7490.2296 -7555.6235 -7555.6235 253.08091 253.08091 113141.99 113141.99 265.05991 265.05991 Loop time of 19.5752 on 1 procs for 1000 steps with 2000 atoms Performance: 4.414 ns/day, 5.438 hours/ns, 51.085 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.109 | 19.109 | 19.109 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12032 | 0.12032 | 0.12032 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31058 | 0.31058 | 0.31058 | 0.0 | 1.59 Other | | 0.03494 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10676 ave 10676 max 10676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27733e+06 ave 1.27733e+06 max 1.27733e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277334 Ave neighs/atom = 638.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.575135236638, Press = 0.0957619668653191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -7490.2296 -7490.2296 -7555.6235 -7555.6235 253.08091 253.08091 113141.99 113141.99 265.05991 265.05991 127000 -7488.6562 -7488.6562 -7556.7954 -7556.7954 263.70594 263.70594 113228 113228 -488.75649 -488.75649 Loop time of 19.9005 on 1 procs for 1000 steps with 2000 atoms Performance: 4.342 ns/day, 5.528 hours/ns, 50.250 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.516 | 19.516 | 19.516 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18012 | 0.18012 | 0.18012 | 0.0 | 0.91 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16911 | 0.16911 | 0.16911 | 0.0 | 0.85 Other | | 0.035 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10650 ave 10650 max 10650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27729e+06 ave 1.27729e+06 max 1.27729e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277288 Ave neighs/atom = 638.644 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.572452473711, Press = -0.0112168514793405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -7488.6562 -7488.6562 -7556.7954 -7556.7954 263.70594 263.70594 113228 113228 -488.75649 -488.75649 128000 -7491.0981 -7491.0981 -7556.483 -7556.483 253.04638 253.04638 113017.62 113017.62 1226.0268 1226.0268 Loop time of 19.8448 on 1 procs for 1000 steps with 2000 atoms Performance: 4.354 ns/day, 5.512 hours/ns, 50.391 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.522 | 19.522 | 19.522 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078944 | 0.078944 | 0.078944 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20869 | 0.20869 | 0.20869 | 0.0 | 1.05 Other | | 0.03475 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10650 ave 10650 max 10650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27577e+06 ave 1.27577e+06 max 1.27577e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275772 Ave neighs/atom = 637.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.591973205909, Press = 0.0328993114721967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -7491.0981 -7491.0981 -7556.483 -7556.483 253.04638 253.04638 113017.62 113017.62 1226.0268 1226.0268 129000 -7489.4415 -7489.4415 -7556.0927 -7556.0927 257.94719 257.94719 113239.47 113239.47 -547.5421 -547.5421 Loop time of 19.8938 on 1 procs for 1000 steps with 2000 atoms Performance: 4.343 ns/day, 5.526 hours/ns, 50.267 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.53 | 19.53 | 19.53 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1798 | 0.1798 | 0.1798 | 0.0 | 0.90 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.14886 | 0.14886 | 0.14886 | 0.0 | 0.75 Other | | 0.03482 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27819e+06 ave 1.27819e+06 max 1.27819e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278194 Ave neighs/atom = 639.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.589600095208, Press = 0.0693762584329276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -7489.4415 -7489.4415 -7556.0927 -7556.0927 257.94719 257.94719 113239.47 113239.47 -547.5421 -547.5421 130000 -7494.1653 -7494.1653 -7559.2574 -7559.2574 251.91292 251.91292 113142.29 113142.29 10.17845 10.17845 Loop time of 19.6215 on 1 procs for 1000 steps with 2000 atoms Performance: 4.403 ns/day, 5.450 hours/ns, 50.965 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.338 | 19.338 | 19.338 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079168 | 0.079168 | 0.079168 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16958 | 0.16958 | 0.16958 | 0.0 | 0.86 Other | | 0.03484 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27554e+06 ave 1.27554e+06 max 1.27554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275536 Ave neighs/atom = 637.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.571090998269, Press = 0.0192718420500843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -7494.1653 -7494.1653 -7559.2574 -7559.2574 251.91292 251.91292 113142.29 113142.29 10.17845 10.17845 131000 -7491.7903 -7491.7903 -7555.8966 -7555.8966 248.09807 248.09807 113095.71 113095.71 595.79309 595.79309 Loop time of 17.7099 on 1 procs for 1000 steps with 2000 atoms Performance: 4.879 ns/day, 4.919 hours/ns, 56.465 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.447 | 17.447 | 17.447 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11908 | 0.11908 | 0.11908 | 0.0 | 0.67 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12928 | 0.12928 | 0.12928 | 0.0 | 0.73 Other | | 0.01458 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10665 ave 10665 max 10665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27685e+06 ave 1.27685e+06 max 1.27685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276848 Ave neighs/atom = 638.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.560820836368, Press = 0.00095597899764352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -7491.7903 -7491.7903 -7555.8966 -7555.8966 248.09807 248.09807 113095.71 113095.71 595.79309 595.79309 132000 -7492.6567 -7492.6567 -7558.5306 -7558.5306 254.93908 254.93908 113211.77 113211.77 -517.03395 -517.03395 Loop time of 16.3433 on 1 procs for 1000 steps with 2000 atoms Performance: 5.287 ns/day, 4.540 hours/ns, 61.187 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.96 | 15.96 | 15.96 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19949 | 0.19949 | 0.19949 | 0.0 | 1.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1087 | 0.1087 | 0.1087 | 0.0 | 0.67 Other | | 0.07484 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10675 ave 10675 max 10675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27715e+06 ave 1.27715e+06 max 1.27715e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277148 Ave neighs/atom = 638.574 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.538189069468, Press = 0.0852296249166676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -7492.6567 -7492.6567 -7558.5306 -7558.5306 254.93908 254.93908 113211.77 113211.77 -517.03395 -517.03395 133000 -7490.854 -7490.854 -7555.2571 -7555.2571 249.24678 249.24678 113203.18 113203.18 -170.21229 -170.21229 Loop time of 17.5136 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.099 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.311 | 17.311 | 17.311 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09938 | 0.09938 | 0.09938 | 0.0 | 0.57 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.088544 | 0.088544 | 0.088544 | 0.0 | 0.51 Other | | 0.01465 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10665 ave 10665 max 10665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27595e+06 ave 1.27595e+06 max 1.27595e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275950 Ave neighs/atom = 637.975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.538572032746, Press = -0.00901974791605374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -7490.854 -7490.854 -7555.2571 -7555.2571 249.24678 249.24678 113203.18 113203.18 -170.21229 -170.21229 134000 -7490.3036 -7490.3036 -7554.3504 -7554.3504 247.86804 247.86804 113170.96 113170.96 136.33138 136.33138 Loop time of 18.011 on 1 procs for 1000 steps with 2000 atoms Performance: 4.797 ns/day, 5.003 hours/ns, 55.522 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.748 | 17.748 | 17.748 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078984 | 0.078984 | 0.078984 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16947 | 0.16947 | 0.16947 | 0.0 | 0.94 Other | | 0.01468 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10675 ave 10675 max 10675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27622e+06 ave 1.27622e+06 max 1.27622e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276222 Ave neighs/atom = 638.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.533303669267, Press = -0.0171000848137159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -7490.3036 -7490.3036 -7554.3504 -7554.3504 247.86804 247.86804 113170.96 113170.96 136.33138 136.33138 135000 -7493.4822 -7493.4822 -7557.6848 -7557.6848 248.47065 248.47065 113125.47 113125.47 226.38211 226.38211 Loop time of 16.933 on 1 procs for 1000 steps with 2000 atoms Performance: 5.102 ns/day, 4.704 hours/ns, 59.056 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.63 | 16.63 | 16.63 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13903 | 0.13903 | 0.13903 | 0.0 | 0.82 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14957 | 0.14957 | 0.14957 | 0.0 | 0.88 Other | | 0.01468 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27642e+06 ave 1.27642e+06 max 1.27642e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276418 Ave neighs/atom = 638.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.536098318638, Press = 0.00767839749271463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -7493.4822 -7493.4822 -7557.6848 -7557.6848 248.47065 248.47065 113125.47 113125.47 226.38211 226.38211 136000 -7491.853 -7491.853 -7557.1068 -7557.1068 252.53871 252.53871 113151.9 113151.9 67.981498 67.981498 Loop time of 16.4636 on 1 procs for 1000 steps with 2000 atoms Performance: 5.248 ns/day, 4.573 hours/ns, 60.740 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.178 | 16.178 | 16.178 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098896 | 0.098896 | 0.098896 | 0.0 | 0.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15089 | 0.15089 | 0.15089 | 0.0 | 0.92 Other | | 0.03526 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10681 ave 10681 max 10681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27717e+06 ave 1.27717e+06 max 1.27717e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277170 Ave neighs/atom = 638.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.52455974136, Press = 0.036046501514212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -7491.853 -7491.853 -7557.1068 -7557.1068 252.53871 252.53871 113151.9 113151.9 67.981498 67.981498 137000 -7489.937 -7489.937 -7555.0666 -7555.0666 252.0585 252.0585 113174.41 113174.41 3.1998654 3.1998654 Loop time of 16.1514 on 1 procs for 1000 steps with 2000 atoms Performance: 5.349 ns/day, 4.487 hours/ns, 61.914 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.848 | 15.848 | 15.848 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098733 | 0.098733 | 0.098733 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16992 | 0.16992 | 0.16992 | 0.0 | 1.05 Other | | 0.0347 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27668e+06 ave 1.27668e+06 max 1.27668e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276684 Ave neighs/atom = 638.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.507550905246, Press = -0.0521310299064035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -7489.937 -7489.937 -7555.0666 -7555.0666 252.0585 252.0585 113174.41 113174.41 3.1998654 3.1998654 138000 -7491.9187 -7491.9187 -7557.5907 -7557.5907 254.1571 254.1571 113103.89 113103.89 436.64706 436.64706 Loop time of 15.5173 on 1 procs for 1000 steps with 2000 atoms Performance: 5.568 ns/day, 4.310 hours/ns, 64.444 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.254 | 15.254 | 15.254 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078704 | 0.078704 | 0.078704 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16962 | 0.16962 | 0.16962 | 0.0 | 1.09 Other | | 0.01484 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10674 ave 10674 max 10674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2767e+06 ave 1.2767e+06 max 1.2767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276700 Ave neighs/atom = 638.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.506964064011, Press = 0.0517296593292349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -7491.9187 -7491.9187 -7557.5907 -7557.5907 254.1571 254.1571 113103.89 113103.89 436.64706 436.64706 139000 -7489.6613 -7489.6613 -7556.0965 -7556.0965 257.11118 257.11118 113285.9 113285.9 -890.7251 -890.7251 Loop time of 15.9543 on 1 procs for 1000 steps with 2000 atoms Performance: 5.415 ns/day, 4.432 hours/ns, 62.679 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.671 | 15.671 | 15.671 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13897 | 0.13897 | 0.13897 | 0.0 | 0.87 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10926 | 0.10926 | 0.10926 | 0.0 | 0.68 Other | | 0.03472 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27711e+06 ave 1.27711e+06 max 1.27711e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277112 Ave neighs/atom = 638.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.516398112772, Press = 0.0127983989805527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -7489.6613 -7489.6613 -7556.0965 -7556.0965 257.11118 257.11118 113285.9 113285.9 -890.7251 -890.7251 140000 -7490.7006 -7490.7006 -7555.9109 -7555.9109 252.37086 252.37086 113065.37 113065.37 785.71905 785.71905 Loop time of 15.4754 on 1 procs for 1000 steps with 2000 atoms Performance: 5.583 ns/day, 4.299 hours/ns, 64.619 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.233 | 15.233 | 15.233 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11901 | 0.11901 | 0.11901 | 0.0 | 0.77 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10895 | 0.10895 | 0.10895 | 0.0 | 0.70 Other | | 0.01446 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27521e+06 ave 1.27521e+06 max 1.27521e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275210 Ave neighs/atom = 637.605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.504813891564, Press = -0.0798445257892712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -7490.7006 -7490.7006 -7555.9109 -7555.9109 252.37086 252.37086 113065.37 113065.37 785.71905 785.71905 141000 -7492.7113 -7492.7113 -7558.5947 -7558.5947 254.97549 254.97549 113091.34 113091.34 456.88964 456.88964 Loop time of 17.6923 on 1 procs for 1000 steps with 2000 atoms Performance: 4.883 ns/day, 4.915 hours/ns, 56.522 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.409 | 17.409 | 17.409 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11924 | 0.11924 | 0.11924 | 0.0 | 0.67 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12957 | 0.12957 | 0.12957 | 0.0 | 0.73 Other | | 0.03478 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10679 ave 10679 max 10679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27725e+06 ave 1.27725e+06 max 1.27725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277248 Ave neighs/atom = 638.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.50256293605, Press = 0.0917574690840878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -7492.7113 -7492.7113 -7558.5947 -7558.5947 254.97549 254.97549 113091.34 113091.34 456.88964 456.88964 142000 -7493.9165 -7493.9165 -7558.9004 -7558.9004 251.49443 251.49443 113353.08 113353.08 -1647.159 -1647.159 Loop time of 15.6898 on 1 procs for 1000 steps with 2000 atoms Performance: 5.507 ns/day, 4.358 hours/ns, 63.736 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.467 | 15.467 | 15.467 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098172 | 0.098172 | 0.098172 | 0.0 | 0.63 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10946 | 0.10946 | 0.10946 | 0.0 | 0.70 Other | | 0.01474 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10666 ave 10666 max 10666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27743e+06 ave 1.27743e+06 max 1.27743e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277434 Ave neighs/atom = 638.717 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.503805928623, Press = -0.0110081752404495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -7493.9165 -7493.9165 -7558.9004 -7558.9004 251.49443 251.49443 113353.08 113353.08 -1647.159 -1647.159 143000 -7490.6974 -7490.6974 -7556.9272 -7556.9272 256.31591 256.31591 113140.02 113140.02 154.07452 154.07452 Loop time of 17.9222 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.797 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.68 | 17.68 | 17.68 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13849 | 0.13849 | 0.13849 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.08931 | 0.08931 | 0.08931 | 0.0 | 0.50 Other | | 0.01458 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10625 ave 10625 max 10625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27448e+06 ave 1.27448e+06 max 1.27448e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274484 Ave neighs/atom = 637.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.497087485873, Press = -0.0173380384856834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -7490.6974 -7490.6974 -7556.9272 -7556.9272 256.31591 256.31591 113140.02 113140.02 154.07452 154.07452 144000 -7487.9335 -7487.9335 -7554.508 -7554.508 257.64996 257.64996 113194.67 113194.67 -94.724375 -94.724375 Loop time of 14.5225 on 1 procs for 1000 steps with 2000 atoms Performance: 5.949 ns/day, 4.034 hours/ns, 68.858 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.32 | 14.32 | 14.32 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058221 | 0.058221 | 0.058221 | 0.0 | 0.40 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12997 | 0.12997 | 0.12997 | 0.0 | 0.89 Other | | 0.01474 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27699e+06 ave 1.27699e+06 max 1.27699e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276986 Ave neighs/atom = 638.493 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.503165576313, Press = 0.0393019414352874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -7487.9335 -7487.9335 -7554.508 -7554.508 257.64996 257.64996 113194.67 113194.67 -94.724375 -94.724375 145000 -7490.5904 -7490.5904 -7555.8321 -7555.8321 252.49191 252.49191 113120.28 113120.28 416.33967 416.33967 Loop time of 17.4091 on 1 procs for 1000 steps with 2000 atoms Performance: 4.963 ns/day, 4.836 hours/ns, 57.441 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.166 | 17.166 | 17.166 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058572 | 0.058572 | 0.058572 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16947 | 0.16947 | 0.16947 | 0.0 | 0.97 Other | | 0.01461 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27621e+06 ave 1.27621e+06 max 1.27621e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276212 Ave neighs/atom = 638.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.497928749545, Press = -0.0802687466072821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -7490.5904 -7490.5904 -7555.8321 -7555.8321 252.49191 252.49191 113120.28 113120.28 416.33967 416.33967 146000 -7488.5838 -7488.5838 -7556.0044 -7556.0044 260.92491 260.92491 113063.57 113063.57 919.37751 919.37751 Loop time of 14.0115 on 1 procs for 1000 steps with 2000 atoms Performance: 6.166 ns/day, 3.892 hours/ns, 71.370 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.728 | 13.728 | 13.728 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078352 | 0.078352 | 0.078352 | 0.0 | 0.56 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15022 | 0.15022 | 0.15022 | 0.0 | 1.07 Other | | 0.05475 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10648 ave 10648 max 10648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27683e+06 ave 1.27683e+06 max 1.27683e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276832 Ave neighs/atom = 638.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.491016658861, Press = 0.0584167636097969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -7488.5838 -7488.5838 -7556.0044 -7556.0044 260.92491 260.92491 113063.57 113063.57 919.37751 919.37751 147000 -7493.1997 -7493.1997 -7558.1536 -7558.1536 251.37837 251.37837 113248.76 113248.76 -772.52483 -772.52483 Loop time of 16.0235 on 1 procs for 1000 steps with 2000 atoms Performance: 5.392 ns/day, 4.451 hours/ns, 62.408 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.661 | 15.661 | 15.661 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15839 | 0.15839 | 0.15839 | 0.0 | 0.99 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18995 | 0.18995 | 0.18995 | 0.0 | 1.19 Other | | 0.01442 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10652 ave 10652 max 10652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27794e+06 ave 1.27794e+06 max 1.27794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277936 Ave neighs/atom = 638.968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.485819494222, Press = 0.14605222074611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -7493.1997 -7493.1997 -7558.1536 -7558.1536 251.37837 251.37837 113248.76 113248.76 -772.52483 -772.52483 148000 -7490.5787 -7490.5787 -7556.8727 -7556.8727 256.56488 256.56488 113194.94 113194.94 -164.60714 -164.60714 Loop time of 13.9271 on 1 procs for 1000 steps with 2000 atoms Performance: 6.204 ns/day, 3.869 hours/ns, 71.802 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.755 | 13.755 | 13.755 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068394 | 0.068394 | 0.068394 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.089284 | 0.089284 | 0.089284 | 0.0 | 0.64 Other | | 0.01469 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2758e+06 ave 1.2758e+06 max 1.2758e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275800 Ave neighs/atom = 637.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.481958260658, Press = 0.0526018026869367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -7490.5787 -7490.5787 -7556.8727 -7556.8727 256.56488 256.56488 113194.94 113194.94 -164.60714 -164.60714 149000 -7493.6785 -7493.6785 -7558.6799 -7558.6799 251.56221 251.56221 113146.51 113146.51 22.220206 22.220206 Loop time of 19.0306 on 1 procs for 1000 steps with 2000 atoms Performance: 4.540 ns/day, 5.286 hours/ns, 52.547 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.747 | 18.747 | 18.747 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078756 | 0.078756 | 0.078756 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18995 | 0.18995 | 0.18995 | 0.0 | 1.00 Other | | 0.01475 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27653e+06 ave 1.27653e+06 max 1.27653e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276528 Ave neighs/atom = 638.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.464163990873, Press = 0.0052271964208351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -7493.6785 -7493.6785 -7558.6799 -7558.6799 251.56221 251.56221 113146.51 113146.51 22.220206 22.220206 150000 -7489.8868 -7489.8868 -7556.4377 -7556.4377 257.55874 257.55874 113190.3 113190.3 -185.58452 -185.58452 Loop time of 15.512 on 1 procs for 1000 steps with 2000 atoms Performance: 5.570 ns/day, 4.309 hours/ns, 64.466 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.249 | 15.249 | 15.249 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11865 | 0.11865 | 0.11865 | 0.0 | 0.76 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13017 | 0.13017 | 0.13017 | 0.0 | 0.84 Other | | 0.01459 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10673 ave 10673 max 10673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27674e+06 ave 1.27674e+06 max 1.27674e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276742 Ave neighs/atom = 638.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.453989176822, Press = -0.00582066309497803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -7489.8868 -7489.8868 -7556.4377 -7556.4377 257.55874 257.55874 113190.3 113190.3 -185.58452 -185.58452 151000 -7488.2167 -7488.2167 -7554.9572 -7554.9572 258.29258 258.29258 113084.62 113084.62 774.04392 774.04392 Loop time of 14.2756 on 1 procs for 1000 steps with 2000 atoms Performance: 6.052 ns/day, 3.965 hours/ns, 70.050 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.953 | 13.953 | 13.953 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077865 | 0.077865 | 0.077865 | 0.0 | 0.55 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.23004 | 0.23004 | 0.23004 | 0.0 | 1.61 Other | | 0.01459 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10653 ave 10653 max 10653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27645e+06 ave 1.27645e+06 max 1.27645e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276454 Ave neighs/atom = 638.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.453040218493, Press = -0.00457939968208182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -7488.2167 -7488.2167 -7554.9572 -7554.9572 258.29258 258.29258 113084.62 113084.62 774.04392 774.04392 152000 -7492.0755 -7492.0755 -7557.3686 -7557.3686 252.69073 252.69073 113148.44 113148.44 24.210696 24.210696 Loop time of 15.5345 on 1 procs for 1000 steps with 2000 atoms Performance: 5.562 ns/day, 4.315 hours/ns, 64.373 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.291 | 15.291 | 15.291 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0782 | 0.0782 | 0.0782 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.97 Other | | 0.015 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27728e+06 ave 1.27728e+06 max 1.27728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277282 Ave neighs/atom = 638.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.465492212403, Press = 0.0626462524426981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -7492.0755 -7492.0755 -7557.3686 -7557.3686 252.69073 252.69073 113148.44 113148.44 24.210696 24.210696 153000 -7489.488 -7489.488 -7555.781 -7555.781 256.56082 256.56082 113217.52 113217.52 -344.67729 -344.67729 Loop time of 19.452 on 1 procs for 1000 steps with 2000 atoms Performance: 4.442 ns/day, 5.403 hours/ns, 51.408 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.147 | 19.147 | 19.147 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079923 | 0.079923 | 0.079923 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17057 | 0.17057 | 0.17057 | 0.0 | 0.88 Other | | 0.05483 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10681 ave 10681 max 10681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27698e+06 ave 1.27698e+06 max 1.27698e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276976 Ave neighs/atom = 638.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.472917477414, Press = 0.0373250177615333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -7489.488 -7489.488 -7555.781 -7555.781 256.56082 256.56082 113217.52 113217.52 -344.67729 -344.67729 154000 -7492.3297 -7492.3297 -7557.0949 -7557.0949 250.64799 250.64799 113178.54 113178.54 -158.38207 -158.38207 Loop time of 19.6145 on 1 procs for 1000 steps with 2000 atoms Performance: 4.405 ns/day, 5.448 hours/ns, 50.983 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.261 | 19.261 | 19.261 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13874 | 0.13874 | 0.13874 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14977 | 0.14977 | 0.14977 | 0.0 | 0.76 Other | | 0.06492 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10666 ave 10666 max 10666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27617e+06 ave 1.27617e+06 max 1.27617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276174 Ave neighs/atom = 638.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.476287793996, Press = -0.0406344467530053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -7492.3297 -7492.3297 -7557.0949 -7557.0949 250.64799 250.64799 113178.54 113178.54 -158.38207 -158.38207 155000 -7491.0295 -7491.0295 -7556.9405 -7556.9405 255.08249 255.08249 113124.93 113124.93 306.80319 306.80319 Loop time of 16.3412 on 1 procs for 1000 steps with 2000 atoms Performance: 5.287 ns/day, 4.539 hours/ns, 61.195 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.079 | 16.079 | 16.079 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099074 | 0.099074 | 0.099074 | 0.0 | 0.61 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12891 | 0.12891 | 0.12891 | 0.0 | 0.79 Other | | 0.0347 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10669 ave 10669 max 10669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27652e+06 ave 1.27652e+06 max 1.27652e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276516 Ave neighs/atom = 638.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.484466351851, Press = -0.0482399950878044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -7491.0295 -7491.0295 -7556.9405 -7556.9405 255.08249 255.08249 113124.93 113124.93 306.80319 306.80319 156000 -7490.3805 -7490.3805 -7556.8532 -7556.8532 257.25612 257.25612 113051.92 113051.92 870.25553 870.25553 Loop time of 16.304 on 1 procs for 1000 steps with 2000 atoms Performance: 5.299 ns/day, 4.529 hours/ns, 61.334 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.06 | 16.06 | 16.06 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079343 | 0.079343 | 0.079343 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11008 | 0.11008 | 0.11008 | 0.0 | 0.68 Other | | 0.05476 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10669 ave 10669 max 10669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27702e+06 ave 1.27702e+06 max 1.27702e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277018 Ave neighs/atom = 638.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.482920358062, Press = 0.111728836261591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -7490.3805 -7490.3805 -7556.8532 -7556.8532 257.25612 257.25612 113051.92 113051.92 870.25553 870.25553 157000 -7493.1756 -7493.1756 -7557.8888 -7557.8888 250.44698 250.44698 113222.97 113222.97 -500.97459 -500.97459 Loop time of 18.4463 on 1 procs for 1000 steps with 2000 atoms Performance: 4.684 ns/day, 5.124 hours/ns, 54.211 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.203 | 18.203 | 18.203 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059452 | 0.059452 | 0.059452 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16912 | 0.16912 | 0.16912 | 0.0 | 0.92 Other | | 0.01481 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10685 ave 10685 max 10685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27757e+06 ave 1.27757e+06 max 1.27757e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277566 Ave neighs/atom = 638.783 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.476691139935, Press = 0.0850255322535663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -7493.1756 -7493.1756 -7557.8888 -7557.8888 250.44698 250.44698 113222.97 113222.97 -500.97459 -500.97459 158000 -7490.5414 -7490.5414 -7555.9266 -7555.9266 253.04737 253.04737 113232.92 113232.92 -415.52964 -415.52964 Loop time of 16.6309 on 1 procs for 1000 steps with 2000 atoms Performance: 5.195 ns/day, 4.620 hours/ns, 60.129 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.287 | 16.287 | 16.287 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11908 | 0.11908 | 0.11908 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1696 | 0.1696 | 0.1696 | 0.0 | 1.02 Other | | 0.0548 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27595e+06 ave 1.27595e+06 max 1.27595e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275946 Ave neighs/atom = 637.973 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.472413313448, Press = 0.0618853496017407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -7490.5414 -7490.5414 -7555.9266 -7555.9266 253.04737 253.04737 113232.92 113232.92 -415.52964 -415.52964 159000 -7492.3872 -7492.3872 -7557.4615 -7557.4615 251.84434 251.84434 113162.97 113162.97 -67.64279 -67.64279 Loop time of 17.9016 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.861 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.494 | 17.494 | 17.494 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16234 | 0.16234 | 0.16234 | 0.0 | 0.91 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16997 | 0.16997 | 0.16997 | 0.0 | 0.95 Other | | 0.07484 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27584e+06 ave 1.27584e+06 max 1.27584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275836 Ave neighs/atom = 637.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.45151833316, Press = -0.0259585514029542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -7492.3872 -7492.3872 -7557.4615 -7557.4615 251.84434 251.84434 113162.97 113162.97 -67.64279 -67.64279 160000 -7491.726 -7491.726 -7556.311 -7556.311 249.9508 249.9508 113316.74 113316.74 -1130.3779 -1130.3779 Loop time of 16.7902 on 1 procs for 1000 steps with 2000 atoms Performance: 5.146 ns/day, 4.664 hours/ns, 59.558 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.546 | 16.546 | 16.546 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07927 | 0.07927 | 0.07927 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1505 | 0.1505 | 0.1505 | 0.0 | 0.90 Other | | 0.01488 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2765e+06 ave 1.2765e+06 max 1.2765e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276502 Ave neighs/atom = 638.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.450152336857, Press = -0.0967799377519775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -7491.726 -7491.726 -7556.311 -7556.311 249.9508 249.9508 113316.74 113316.74 -1130.3779 -1130.3779 161000 -7490.5502 -7490.5502 -7556.822 -7556.822 256.47885 256.47885 113089.77 113089.77 574.86641 574.86641 Loop time of 18.741 on 1 procs for 1000 steps with 2000 atoms Performance: 4.610 ns/day, 5.206 hours/ns, 53.359 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.475 | 18.475 | 18.475 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12181 | 0.12181 | 0.12181 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12962 | 0.12962 | 0.12962 | 0.0 | 0.69 Other | | 0.01471 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10653 ave 10653 max 10653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27531e+06 ave 1.27531e+06 max 1.27531e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275308 Ave neighs/atom = 637.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.443842668931, Press = -0.0351767096667724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -7490.5502 -7490.5502 -7556.822 -7556.822 256.47885 256.47885 113089.77 113089.77 574.86641 574.86641 162000 -7493.465 -7493.465 -7558.15 -7558.15 250.33751 250.33751 113103.86 113103.86 287.67999 287.67999 Loop time of 18.5423 on 1 procs for 1000 steps with 2000 atoms Performance: 4.660 ns/day, 5.151 hours/ns, 53.931 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.338 | 18.338 | 18.338 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099628 | 0.099628 | 0.099628 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.089465 | 0.089465 | 0.089465 | 0.0 | 0.48 Other | | 0.01482 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27743e+06 ave 1.27743e+06 max 1.27743e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277434 Ave neighs/atom = 638.717 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.42804481421, Press = 0.0753094824034728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -7493.465 -7493.465 -7558.15 -7558.15 250.33751 250.33751 113103.86 113103.86 287.67999 287.67999 163000 -7488.7196 -7488.7196 -7555.61 -7555.61 258.87273 258.87273 113228.44 113228.44 -400.06301 -400.06301 Loop time of 17.4341 on 1 procs for 1000 steps with 2000 atoms Performance: 4.956 ns/day, 4.843 hours/ns, 57.359 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.13 | 17.13 | 17.13 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13889 | 0.13889 | 0.13889 | 0.0 | 0.80 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.15039 | 0.15039 | 0.15039 | 0.0 | 0.86 Other | | 0.01472 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10669 ave 10669 max 10669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2774e+06 ave 1.2774e+06 max 1.2774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277400 Ave neighs/atom = 638.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.429391539483, Press = -0.0313892800017538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -7488.7196 -7488.7196 -7555.61 -7555.61 258.87273 258.87273 113228.44 113228.44 -400.06301 -400.06301 164000 -7491.4029 -7491.4029 -7557.2166 -7557.2166 254.70603 254.70603 113050.75 113050.75 887.70188 887.70188 Loop time of 14.8899 on 1 procs for 1000 steps with 2000 atoms Performance: 5.803 ns/day, 4.136 hours/ns, 67.159 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.666 | 14.666 | 14.666 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078578 | 0.078578 | 0.078578 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13022 | 0.13022 | 0.13022 | 0.0 | 0.87 Other | | 0.01466 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10643 ave 10643 max 10643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27612e+06 ave 1.27612e+06 max 1.27612e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276120 Ave neighs/atom = 638.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.438480931417, Press = -0.0368778245202205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -7491.4029 -7491.4029 -7557.2166 -7557.2166 254.70603 254.70603 113050.75 113050.75 887.70188 887.70188 165000 -7490.7288 -7490.7288 -7556.0248 -7556.0248 252.70232 252.70232 113164.57 113164.57 6.3888075 6.3888075 Loop time of 15.3097 on 1 procs for 1000 steps with 2000 atoms Performance: 5.643 ns/day, 4.253 hours/ns, 65.318 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.02 | 15.02 | 15.02 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12109 | 0.12109 | 0.12109 | 0.0 | 0.79 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13378 | 0.13378 | 0.13378 | 0.0 | 0.87 Other | | 0.03471 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27786e+06 ave 1.27786e+06 max 1.27786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277860 Ave neighs/atom = 638.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.441872844253, Press = 0.0347676500605545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -7490.7288 -7490.7288 -7556.0248 -7556.0248 252.70232 252.70232 113164.57 113164.57 6.3888075 6.3888075 166000 -7494.1931 -7494.1931 -7557.8604 -7557.8604 246.39904 246.39904 113207.94 113207.94 -396.04593 -396.04593 Loop time of 17.403 on 1 procs for 1000 steps with 2000 atoms Performance: 4.965 ns/day, 4.834 hours/ns, 57.461 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.059 | 17.059 | 17.059 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13901 | 0.13901 | 0.13901 | 0.0 | 0.80 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19049 | 0.19049 | 0.19049 | 0.0 | 1.09 Other | | 0.01481 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10665 ave 10665 max 10665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27656e+06 ave 1.27656e+06 max 1.27656e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276564 Ave neighs/atom = 638.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.443092920516, Press = 0.0794611769751535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -7494.1931 -7494.1931 -7557.8604 -7557.8604 246.39904 246.39904 113207.94 113207.94 -396.04593 -396.04593 167000 -7490.434 -7490.434 -7555.308 -7555.308 251.06904 251.06904 113205.66 113205.66 -243.62969 -243.62969 Loop time of 15.9031 on 1 procs for 1000 steps with 2000 atoms Performance: 5.433 ns/day, 4.418 hours/ns, 62.881 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.599 | 15.599 | 15.599 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098782 | 0.098782 | 0.098782 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17059 | 0.17059 | 0.17059 | 0.0 | 1.07 Other | | 0.03468 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27604e+06 ave 1.27604e+06 max 1.27604e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276040 Ave neighs/atom = 638.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.435012350727, Press = -0.00418802330378621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -7490.434 -7490.434 -7555.308 -7555.308 251.06904 251.06904 113205.66 113205.66 -243.62969 -243.62969 168000 -7490.6665 -7490.6665 -7555.9832 -7555.9832 252.7825 252.7825 113158.56 113158.56 60.302389 60.302389 Loop time of 14.9112 on 1 procs for 1000 steps with 2000 atoms Performance: 5.794 ns/day, 4.142 hours/ns, 67.064 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.689 | 14.689 | 14.689 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078193 | 0.078193 | 0.078193 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12966 | 0.12966 | 0.12966 | 0.0 | 0.87 Other | | 0.01458 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10652 ave 10652 max 10652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27637e+06 ave 1.27637e+06 max 1.27637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276374 Ave neighs/atom = 638.187 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.424404465544, Press = -0.0254305953557598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -7490.6665 -7490.6665 -7555.9832 -7555.9832 252.7825 252.7825 113158.56 113158.56 60.302389 60.302389 169000 -7491.8192 -7491.8192 -7557.3319 -7557.3319 253.5411 253.5411 113114.88 113114.88 318.41188 318.41188 Loop time of 14.4395 on 1 procs for 1000 steps with 2000 atoms Performance: 5.984 ns/day, 4.011 hours/ns, 69.254 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.252 | 14.252 | 14.252 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059679 | 0.059679 | 0.059679 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.092647 | 0.092647 | 0.092647 | 0.0 | 0.64 Other | | 0.03475 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27691e+06 ave 1.27691e+06 max 1.27691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276914 Ave neighs/atom = 638.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.435295432429, Press = -0.00117851885667907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -7491.8192 -7491.8192 -7557.3319 -7557.3319 253.5411 253.5411 113114.88 113114.88 318.41188 318.41188 170000 -7488.1038 -7488.1038 -7554.6477 -7554.6477 257.53197 257.53197 113240.48 113240.48 -480.92374 -480.92374 Loop time of 14.3571 on 1 procs for 1000 steps with 2000 atoms Performance: 6.018 ns/day, 3.988 hours/ns, 69.652 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.113 | 14.113 | 14.113 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078279 | 0.078279 | 0.078279 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15096 | 0.15096 | 0.15096 | 0.0 | 1.05 Other | | 0.0152 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10686 ave 10686 max 10686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27724e+06 ave 1.27724e+06 max 1.27724e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277236 Ave neighs/atom = 638.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.4383126708, Press = 0.0366500292000289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -7488.1038 -7488.1038 -7554.6477 -7554.6477 257.53197 257.53197 113240.48 113240.48 -480.92374 -480.92374 171000 -7492.1696 -7492.1696 -7556.5879 -7556.5879 249.3054 249.3054 113243.91 113243.91 -586.24328 -586.24328 Loop time of 13.073 on 1 procs for 1000 steps with 2000 atoms Performance: 6.609 ns/day, 3.631 hours/ns, 76.493 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.828 | 12.828 | 12.828 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079504 | 0.079504 | 0.079504 | 0.0 | 0.61 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1107 | 0.1107 | 0.1107 | 0.0 | 0.85 Other | | 0.05492 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27543e+06 ave 1.27543e+06 max 1.27543e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275426 Ave neighs/atom = 637.713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.449428557178, Press = -0.0487215279131354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -7492.1696 -7492.1696 -7556.5879 -7556.5879 249.3054 249.3054 113243.91 113243.91 -586.24328 -586.24328 172000 -7491.4949 -7491.4949 -7558.2586 -7558.2586 258.38238 258.38238 113039.29 113039.29 850.80376 850.80376 Loop time of 15.6882 on 1 procs for 1000 steps with 2000 atoms Performance: 5.507 ns/day, 4.358 hours/ns, 63.742 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.414 | 15.414 | 15.414 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10849 | 0.10849 | 0.10849 | 0.0 | 0.69 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15053 | 0.15053 | 0.15053 | 0.0 | 0.96 Other | | 0.0147 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27623e+06 ave 1.27623e+06 max 1.27623e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276226 Ave neighs/atom = 638.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.455992470642, Press = -0.0445572264116553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -7491.4949 -7491.4949 -7558.2586 -7558.2586 258.38238 258.38238 113039.29 113039.29 850.80376 850.80376 173000 -7488.1685 -7488.1685 -7555.0232 -7555.0232 258.73462 258.73462 113209.93 113209.93 -200.061 -200.061 Loop time of 15.3481 on 1 procs for 1000 steps with 2000 atoms Performance: 5.629 ns/day, 4.263 hours/ns, 65.155 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.125 | 15.125 | 15.125 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07825 | 0.07825 | 0.07825 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13015 | 0.13015 | 0.13015 | 0.0 | 0.85 Other | | 0.01449 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10665 ave 10665 max 10665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27776e+06 ave 1.27776e+06 max 1.27776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277758 Ave neighs/atom = 638.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.466049894578, Press = 0.0315556337137788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -7488.1685 -7488.1685 -7555.0232 -7555.0232 258.73462 258.73462 113209.93 113209.93 -200.061 -200.061 174000 -7490.1164 -7490.1164 -7557.5242 -7557.5242 260.87546 260.87546 113166.71 113166.71 -43.321401 -43.321401 Loop time of 15.8765 on 1 procs for 1000 steps with 2000 atoms Performance: 5.442 ns/day, 4.410 hours/ns, 62.986 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.553 | 15.553 | 15.553 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058574 | 0.058574 | 0.058574 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2303 | 0.2303 | 0.2303 | 0.0 | 1.45 Other | | 0.03474 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10673 ave 10673 max 10673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27589e+06 ave 1.27589e+06 max 1.27589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275888 Ave neighs/atom = 637.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.467592031322, Press = -0.0318832809060181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -7490.1164 -7490.1164 -7557.5242 -7557.5242 260.87546 260.87546 113166.71 113166.71 -43.321401 -43.321401 175000 -7494.2322 -7494.2322 -7558.9061 -7558.9061 250.29472 250.29472 113137.72 113137.72 -9.5566545 -9.5566545 Loop time of 15.8384 on 1 procs for 1000 steps with 2000 atoms Performance: 5.455 ns/day, 4.400 hours/ns, 63.138 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.554 | 15.554 | 15.554 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099064 | 0.099064 | 0.099064 | 0.0 | 0.63 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15074 | 0.15074 | 0.15074 | 0.0 | 0.95 Other | | 0.0347 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27666e+06 ave 1.27666e+06 max 1.27666e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276658 Ave neighs/atom = 638.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.459939304033, Press = -0.0162305950647871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -7494.2322 -7494.2322 -7558.9061 -7558.9061 250.29472 250.29472 113137.72 113137.72 -9.5566545 -9.5566545 176000 -7491.4765 -7491.4765 -7557.3143 -7557.3143 254.79935 254.79935 113104.11 113104.11 375.66845 375.66845 Loop time of 15.6706 on 1 procs for 1000 steps with 2000 atoms Performance: 5.514 ns/day, 4.353 hours/ns, 63.814 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.389 | 15.389 | 15.389 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078611 | 0.078611 | 0.078611 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18814 | 0.18814 | 0.18814 | 0.0 | 1.20 Other | | 0.01463 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10653 ave 10653 max 10653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27687e+06 ave 1.27687e+06 max 1.27687e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276874 Ave neighs/atom = 638.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.439171120258, Press = 0.0651092348665789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -7491.4765 -7491.4765 -7557.3143 -7557.3143 254.79935 254.79935 113104.11 113104.11 375.66845 375.66845 177000 -7492.7134 -7492.7134 -7556.7083 -7556.7083 247.66668 247.66668 113224.62 113224.62 -483.58988 -483.58988 Loop time of 16.7511 on 1 procs for 1000 steps with 2000 atoms Performance: 5.158 ns/day, 4.653 hours/ns, 59.698 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.548 | 16.548 | 16.548 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078553 | 0.078553 | 0.078553 | 0.0 | 0.47 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.10976 | 0.10976 | 0.10976 | 0.0 | 0.66 Other | | 0.01468 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27718e+06 ave 1.27718e+06 max 1.27718e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277180 Ave neighs/atom = 638.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.435125236319, Press = 0.175220018840577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -7492.7134 -7492.7134 -7556.7083 -7556.7083 247.66668 247.66668 113224.62 113224.62 -483.58988 -483.58988 178000 -7489.9413 -7489.9413 -7555.1551 -7555.1551 252.3842 252.3842 113216.49 113216.49 -264.18849 -264.18849 Loop time of 15.2733 on 1 procs for 1000 steps with 2000 atoms Performance: 5.657 ns/day, 4.243 hours/ns, 65.474 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.952 | 14.952 | 14.952 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11809 | 0.11809 | 0.11809 | 0.0 | 0.77 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.169 | 0.169 | 0.169 | 0.0 | 1.11 Other | | 0.0346 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10634 ave 10634 max 10634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27603e+06 ave 1.27603e+06 max 1.27603e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276034 Ave neighs/atom = 638.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.428494340212, Press = 0.00829473681973312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -7489.9413 -7489.9413 -7555.1551 -7555.1551 252.3842 252.3842 113216.49 113216.49 -264.18849 -264.18849 179000 -7491.6532 -7491.6532 -7557.4496 -7557.4496 254.63908 254.63908 113136.11 113136.11 137.18059 137.18059 Loop time of 15.804 on 1 procs for 1000 steps with 2000 atoms Performance: 5.467 ns/day, 4.390 hours/ns, 63.275 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.621 | 15.621 | 15.621 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057922 | 0.057922 | 0.057922 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.11056 | 0.11056 | 0.11056 | 0.0 | 0.70 Other | | 0.01458 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10657 ave 10657 max 10657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27608e+06 ave 1.27608e+06 max 1.27608e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276080 Ave neighs/atom = 638.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.429778496976, Press = -0.0414392570712604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -7491.6532 -7491.6532 -7557.4496 -7557.4496 254.63908 254.63908 113136.11 113136.11 137.18059 137.18059 180000 -7487.941 -7487.941 -7555.7224 -7555.7224 262.32113 262.32113 113134.09 113134.09 346.14472 346.14472 Loop time of 14.9421 on 1 procs for 1000 steps with 2000 atoms Performance: 5.782 ns/day, 4.151 hours/ns, 66.925 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.691 | 14.691 | 14.691 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11613 | 0.11613 | 0.11613 | 0.0 | 0.78 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12026 | 0.12026 | 0.12026 | 0.0 | 0.80 Other | | 0.01446 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27694e+06 ave 1.27694e+06 max 1.27694e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276938 Ave neighs/atom = 638.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.438237726942, Press = 0.0530163642629754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -7487.941 -7487.941 -7555.7224 -7555.7224 262.32113 262.32113 113134.09 113134.09 346.14472 346.14472 181000 -7490.5414 -7490.5414 -7556.7995 -7556.7995 256.42564 256.42564 113249.08 113249.08 -583.83462 -583.83462 Loop time of 14.3082 on 1 procs for 1000 steps with 2000 atoms Performance: 6.038 ns/day, 3.975 hours/ns, 69.890 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.044 | 14.044 | 14.044 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098258 | 0.098258 | 0.098258 | 0.0 | 0.69 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15084 | 0.15084 | 0.15084 | 0.0 | 1.05 Other | | 0.01466 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10665 ave 10665 max 10665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27711e+06 ave 1.27711e+06 max 1.27711e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277110 Ave neighs/atom = 638.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.436852011932, Press = -0.00766391419256088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -7490.5414 -7490.5414 -7556.7995 -7556.7995 256.42564 256.42564 113249.08 113249.08 -583.83462 -583.83462 182000 -7490.7389 -7490.7389 -7556.1595 -7556.1595 253.18461 253.18461 113146.76 113146.76 204.41808 204.41808 Loop time of 12.6707 on 1 procs for 1000 steps with 2000 atoms Performance: 6.819 ns/day, 3.520 hours/ns, 78.922 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.43 | 12.43 | 12.43 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075533 | 0.075533 | 0.075533 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1511 | 0.1511 | 0.1511 | 0.0 | 1.19 Other | | 0.01448 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10648 ave 10648 max 10648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27608e+06 ave 1.27608e+06 max 1.27608e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276078 Ave neighs/atom = 638.039 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.436246540786, Press = -0.115470794070417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -7490.7389 -7490.7389 -7556.1595 -7556.1595 253.18461 253.18461 113146.76 113146.76 204.41808 204.41808 183000 -7489.816 -7489.816 -7556.3149 -7556.3149 257.35743 257.35743 113079.22 113079.22 670.45263 670.45263 Loop time of 14.8116 on 1 procs for 1000 steps with 2000 atoms Performance: 5.833 ns/day, 4.114 hours/ns, 67.515 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.559 | 14.559 | 14.559 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077556 | 0.077556 | 0.077556 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12069 | 0.12069 | 0.12069 | 0.0 | 0.81 Other | | 0.05444 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10657 ave 10657 max 10657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27673e+06 ave 1.27673e+06 max 1.27673e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276732 Ave neighs/atom = 638.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.432443621744, Press = 0.0420504818918195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -7489.816 -7489.816 -7556.3149 -7556.3149 257.35743 257.35743 113079.22 113079.22 670.45263 670.45263 184000 -7491.8226 -7491.8226 -7557.2303 -7557.2303 253.13431 253.13431 113190.55 113190.55 -224.01677 -224.01677 Loop time of 13.691 on 1 procs for 1000 steps with 2000 atoms Performance: 6.311 ns/day, 3.803 hours/ns, 73.041 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.448 | 13.448 | 13.448 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057842 | 0.057842 | 0.057842 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17065 | 0.17065 | 0.17065 | 0.0 | 1.25 Other | | 0.01467 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2772e+06 ave 1.2772e+06 max 1.2772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277196 Ave neighs/atom = 638.598 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.435298028321, Press = 0.0473242749227909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -7491.8226 -7491.8226 -7557.2303 -7557.2303 253.13431 253.13431 113190.55 113190.55 -224.01677 -224.01677 185000 -7493.855 -7493.855 -7556.3732 -7556.3732 241.9518 241.9518 113224.31 113224.31 -436.50007 -436.50007 Loop time of 14.7447 on 1 procs for 1000 steps with 2000 atoms Performance: 5.860 ns/day, 4.096 hours/ns, 67.821 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.506 | 14.506 | 14.506 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09812 | 0.09812 | 0.09812 | 0.0 | 0.67 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.12532 | 0.12532 | 0.12532 | 0.0 | 0.85 Other | | 0.01474 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10660 ave 10660 max 10660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27633e+06 ave 1.27633e+06 max 1.27633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276332 Ave neighs/atom = 638.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.439656891469, Press = -0.0333635709579967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -7493.855 -7493.855 -7556.3732 -7556.3732 241.9518 241.9518 113224.31 113224.31 -436.50007 -436.50007 186000 -7491.9047 -7491.9047 -7556.0972 -7556.0972 248.43171 248.43171 113050.27 113050.27 879.36758 879.36758 Loop time of 14.3429 on 1 procs for 1000 steps with 2000 atoms Performance: 6.024 ns/day, 3.984 hours/ns, 69.721 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.14 | 14.14 | 14.14 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077678 | 0.077678 | 0.077678 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090349 | 0.090349 | 0.090349 | 0.0 | 0.63 Other | | 0.03452 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10652 ave 10652 max 10652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27621e+06 ave 1.27621e+06 max 1.27621e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276206 Ave neighs/atom = 638.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.439646029728, Press = 0.0205433734472515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -7491.9047 -7491.9047 -7556.0972 -7556.0972 248.43171 248.43171 113050.27 113050.27 879.36758 879.36758 187000 -7491.9277 -7491.9277 -7557.9109 -7557.9109 255.36203 255.36203 113181.34 113181.34 -259.0411 -259.0411 Loop time of 16.4993 on 1 procs for 1000 steps with 2000 atoms Performance: 5.237 ns/day, 4.583 hours/ns, 60.609 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.245 | 16.245 | 16.245 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10855 | 0.10855 | 0.10855 | 0.0 | 0.66 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13145 | 0.13145 | 0.13145 | 0.0 | 0.80 Other | | 0.01454 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27767e+06 ave 1.27767e+06 max 1.27767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277666 Ave neighs/atom = 638.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.428102329762, Press = 0.028273457470126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -7491.9277 -7491.9277 -7557.9109 -7557.9109 255.36203 255.36203 113181.34 113181.34 -259.0411 -259.0411 188000 -7492.2229 -7492.2229 -7556.4612 -7556.4612 248.60876 248.60876 113106.28 113106.28 439.05928 439.05928 Loop time of 13.3297 on 1 procs for 1000 steps with 2000 atoms Performance: 6.482 ns/day, 3.703 hours/ns, 75.020 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.137 | 13.137 | 13.137 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087614 | 0.087614 | 0.087614 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090089 | 0.090089 | 0.090089 | 0.0 | 0.68 Other | | 0.01461 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10662 ave 10662 max 10662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27626e+06 ave 1.27626e+06 max 1.27626e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276260 Ave neighs/atom = 638.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.422476781849, Press = 0.044990075963924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -7492.2229 -7492.2229 -7556.4612 -7556.4612 248.60876 248.60876 113106.28 113106.28 439.05928 439.05928 189000 -7489.9185 -7489.9185 -7555.5242 -7555.5242 253.9008 253.9008 113231.19 113231.19 -447.5232 -447.5232 Loop time of 14.9975 on 1 procs for 1000 steps with 2000 atoms Performance: 5.761 ns/day, 4.166 hours/ns, 66.678 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.794 | 14.794 | 14.794 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097993 | 0.097993 | 0.097993 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.090721 | 0.090721 | 0.090721 | 0.0 | 0.60 Other | | 0.01456 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27744e+06 ave 1.27744e+06 max 1.27744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277444 Ave neighs/atom = 638.722 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.420157414103, Press = -0.0401905965907865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -7489.9185 -7489.9185 -7555.5242 -7555.5242 253.9008 253.9008 113231.19 113231.19 -447.5232 -447.5232 190000 -7492.686 -7492.686 -7557.2535 -7557.2535 249.88264 249.88264 113209.43 113209.43 -371.24843 -371.24843 Loop time of 16.4814 on 1 procs for 1000 steps with 2000 atoms Performance: 5.242 ns/day, 4.578 hours/ns, 60.674 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.237 | 16.237 | 16.237 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098212 | 0.098212 | 0.098212 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13184 | 0.13184 | 0.13184 | 0.0 | 0.80 Other | | 0.01471 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.276e+06 ave 1.276e+06 max 1.276e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275998 Ave neighs/atom = 637.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.428536527774, Press = -0.0878091849223366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -7492.686 -7492.686 -7557.2535 -7557.2535 249.88264 249.88264 113209.43 113209.43 -371.24843 -371.24843 191000 -7491.7913 -7491.7913 -7556.4716 -7556.4716 250.31938 250.31938 113116.2 113116.2 360.56914 360.56914 Loop time of 14.0753 on 1 procs for 1000 steps with 2000 atoms Performance: 6.138 ns/day, 3.910 hours/ns, 71.047 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.883 | 13.883 | 13.883 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068227 | 0.068227 | 0.068227 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10975 | 0.10975 | 0.10975 | 0.0 | 0.78 Other | | 0.01454 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10638 ave 10638 max 10638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27665e+06 ave 1.27665e+06 max 1.27665e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276650 Ave neighs/atom = 638.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.431629615447, Press = -0.0246483677935866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -7491.7913 -7491.7913 -7556.4716 -7556.4716 250.31938 250.31938 113116.2 113116.2 360.56914 360.56914 192000 -7492.9535 -7492.9535 -7556.9604 -7556.9604 247.71343 247.71343 113139.86 113139.86 155.18397 155.18397 Loop time of 16.0479 on 1 procs for 1000 steps with 2000 atoms Performance: 5.384 ns/day, 4.458 hours/ns, 62.314 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.824 | 15.824 | 15.824 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05763 | 0.05763 | 0.05763 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15141 | 0.15141 | 0.15141 | 0.0 | 0.94 Other | | 0.01485 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27663e+06 ave 1.27663e+06 max 1.27663e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276628 Ave neighs/atom = 638.314 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.438743603055, Press = 0.0438185299557276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -7492.9535 -7492.9535 -7556.9604 -7556.9604 247.71343 247.71343 113139.86 113139.86 155.18397 155.18397 193000 -7490.3256 -7490.3256 -7558.5567 -7558.5567 264.06131 264.06131 113178.5 113178.5 -241.76387 -241.76387 Loop time of 14.1029 on 1 procs for 1000 steps with 2000 atoms Performance: 6.126 ns/day, 3.917 hours/ns, 70.907 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.86 | 13.86 | 13.86 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097937 | 0.097937 | 0.097937 | 0.0 | 0.69 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13071 | 0.13071 | 0.13071 | 0.0 | 0.93 Other | | 0.01454 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10673 ave 10673 max 10673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.277e+06 ave 1.277e+06 max 1.277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277000 Ave neighs/atom = 638.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.435996509741, Press = 0.0171101759734344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -7490.3256 -7490.3256 -7558.5567 -7558.5567 264.06131 264.06131 113178.5 113178.5 -241.76387 -241.76387 194000 -7492.3685 -7492.3685 -7557.2624 -7557.2624 251.14581 251.14581 113204.44 113204.44 -389.21994 -389.21994 Loop time of 12.2863 on 1 procs for 1000 steps with 2000 atoms Performance: 7.032 ns/day, 3.413 hours/ns, 81.392 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.124 | 12.124 | 12.124 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057609 | 0.057609 | 0.057609 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.090165 | 0.090165 | 0.090165 | 0.0 | 0.73 Other | | 0.01458 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10645 ave 10645 max 10645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27678e+06 ave 1.27678e+06 max 1.27678e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276776 Ave neighs/atom = 638.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.423511930064, Press = 0.0185569218610257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -7492.3685 -7492.3685 -7557.2624 -7557.2624 251.14581 251.14581 113204.44 113204.44 -389.21994 -389.21994 195000 -7487.3524 -7487.3524 -7554.7572 -7554.7572 260.86369 260.86369 113215.72 113215.72 -237.85615 -237.85615 Loop time of 15.4594 on 1 procs for 1000 steps with 2000 atoms Performance: 5.589 ns/day, 4.294 hours/ns, 64.686 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.095 | 15.095 | 15.095 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13838 | 0.13838 | 0.13838 | 0.0 | 0.90 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19105 | 0.19105 | 0.19105 | 0.0 | 1.24 Other | | 0.03464 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10646 ave 10646 max 10646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27626e+06 ave 1.27626e+06 max 1.27626e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276258 Ave neighs/atom = 638.129 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.43064421255, Press = -0.00481831645629292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -7487.3524 -7487.3524 -7554.7572 -7554.7572 260.86369 260.86369 113215.72 113215.72 -237.85615 -237.85615 196000 -7491.2351 -7491.2351 -7557.0112 -7557.0112 254.56026 254.56026 113219.03 113219.03 -402.94587 -402.94587 Loop time of 14.1752 on 1 procs for 1000 steps with 2000 atoms Performance: 6.095 ns/day, 3.938 hours/ns, 70.546 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.993 | 13.993 | 13.993 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057506 | 0.057506 | 0.057506 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11041 | 0.11041 | 0.11041 | 0.0 | 0.78 Other | | 0.01453 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10657 ave 10657 max 10657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27588e+06 ave 1.27588e+06 max 1.27588e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275880 Ave neighs/atom = 637.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.436338704827, Press = 0.0145111839679027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -7491.2351 -7491.2351 -7557.0112 -7557.0112 254.56026 254.56026 113219.03 113219.03 -402.94587 -402.94587 197000 -7489.6531 -7489.6531 -7555.1942 -7555.1942 253.65076 253.65076 113184.92 113184.92 -74.301563 -74.301563 Loop time of 16.349 on 1 procs for 1000 steps with 2000 atoms Performance: 5.285 ns/day, 4.541 hours/ns, 61.166 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.126 | 16.126 | 16.126 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098041 | 0.098041 | 0.098041 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11047 | 0.11047 | 0.11047 | 0.0 | 0.68 Other | | 0.01456 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10664 ave 10664 max 10664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27588e+06 ave 1.27588e+06 max 1.27588e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275880 Ave neighs/atom = 637.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.438101971799, Press = -0.00270285710177514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -7489.6531 -7489.6531 -7555.1942 -7555.1942 253.65076 253.65076 113184.92 113184.92 -74.301563 -74.301563 198000 -7491.7381 -7491.7381 -7558.0801 -7558.0801 256.75025 256.75025 113007.61 113007.61 1056.9015 1056.9015 Loop time of 13.6857 on 1 procs for 1000 steps with 2000 atoms Performance: 6.313 ns/day, 3.802 hours/ns, 73.069 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.462 | 13.462 | 13.462 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098269 | 0.098269 | 0.098269 | 0.0 | 0.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11027 | 0.11027 | 0.11027 | 0.0 | 0.81 Other | | 0.0147 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27638e+06 ave 1.27638e+06 max 1.27638e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276384 Ave neighs/atom = 638.192 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.439644654616, Press = 0.0679270285267262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -7491.7381 -7491.7381 -7558.0801 -7558.0801 256.75025 256.75025 113007.61 113007.61 1056.9015 1056.9015 199000 -7491.0695 -7491.0695 -7555.9601 -7555.9601 251.13337 251.13337 113207.97 113207.97 -260.66772 -260.66772 Loop time of 14.2434 on 1 procs for 1000 steps with 2000 atoms Performance: 6.066 ns/day, 3.956 hours/ns, 70.208 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.019 | 14.019 | 14.019 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10017 | 0.10017 | 0.10017 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10992 | 0.10992 | 0.10992 | 0.0 | 0.77 Other | | 0.01451 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10676 ave 10676 max 10676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27825e+06 ave 1.27825e+06 max 1.27825e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278246 Ave neighs/atom = 639.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.435082830868, Press = 0.0720071575186672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -7491.0695 -7491.0695 -7555.9601 -7555.9601 251.13337 251.13337 113207.97 113207.97 -260.66772 -260.66772 200000 -7493.5813 -7493.5813 -7557.0931 -7557.0931 245.79705 245.79705 113118.32 113118.32 263.37598 263.37598 Loop time of 14.8538 on 1 procs for 1000 steps with 2000 atoms Performance: 5.817 ns/day, 4.126 hours/ns, 67.323 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.61 | 14.61 | 14.61 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079105 | 0.079105 | 0.079105 | 0.0 | 0.53 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15026 | 0.15026 | 0.15026 | 0.0 | 1.01 Other | | 0.01449 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27632e+06 ave 1.27632e+06 max 1.27632e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276316 Ave neighs/atom = 638.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.425707824254, Press = 0.0193029963336561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -7493.5813 -7493.5813 -7557.0931 -7557.0931 245.79705 245.79705 113118.32 113118.32 263.37598 263.37598 201000 -7487.4558 -7487.4558 -7553.8166 -7553.8166 256.8233 256.8233 113190.18 113190.18 22.601643 22.601643 Loop time of 15.391 on 1 procs for 1000 steps with 2000 atoms Performance: 5.614 ns/day, 4.275 hours/ns, 64.973 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.167 | 15.167 | 15.167 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097923 | 0.097923 | 0.097923 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11106 | 0.11106 | 0.11106 | 0.0 | 0.72 Other | | 0.01458 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10672 ave 10672 max 10672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2772e+06 ave 1.2772e+06 max 1.2772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277204 Ave neighs/atom = 638.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.429247275161, Press = 0.0107446965178323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -7487.4558 -7487.4558 -7553.8166 -7553.8166 256.8233 256.8233 113190.18 113190.18 22.601643 22.601643 202000 -7492.2831 -7492.2831 -7557.7487 -7557.7487 253.35872 253.35872 113135.64 113135.64 174.93115 174.93115 Loop time of 14.2885 on 1 procs for 1000 steps with 2000 atoms Performance: 6.047 ns/day, 3.969 hours/ns, 69.986 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.076 | 14.076 | 14.076 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067143 | 0.067143 | 0.067143 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13106 | 0.13106 | 0.13106 | 0.0 | 0.92 Other | | 0.01455 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10643 ave 10643 max 10643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27618e+06 ave 1.27618e+06 max 1.27618e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276178 Ave neighs/atom = 638.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.433715441774, Press = 0.0335478682836159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -7492.2831 -7492.2831 -7557.7487 -7557.7487 253.35872 253.35872 113135.64 113135.64 174.93115 174.93115 203000 -7487.4424 -7487.4424 -7554.0891 -7554.0891 257.92969 257.92969 113225.43 113225.43 -277.5831 -277.5831 Loop time of 15.8927 on 1 procs for 1000 steps with 2000 atoms Performance: 5.436 ns/day, 4.415 hours/ns, 62.922 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.551 | 15.551 | 15.551 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12772 | 0.12772 | 0.12772 | 0.0 | 0.80 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16828 | 0.16828 | 0.16828 | 0.0 | 1.06 Other | | 0.04591 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10658 ave 10658 max 10658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27734e+06 ave 1.27734e+06 max 1.27734e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277338 Ave neighs/atom = 638.669 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.44522938697, Press = 0.0113530192103783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -7487.4424 -7487.4424 -7554.0891 -7554.0891 257.92969 257.92969 113225.43 113225.43 -277.5831 -277.5831 204000 -7489.9742 -7489.9742 -7555.692 -7555.692 254.33458 254.33458 113195.72 113195.72 -130.99632 -130.99632 Loop time of 17.4259 on 1 procs for 1000 steps with 2000 atoms Performance: 4.958 ns/day, 4.841 hours/ns, 57.386 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.183 | 17.183 | 17.183 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09942 | 0.09942 | 0.09942 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12915 | 0.12915 | 0.12915 | 0.0 | 0.74 Other | | 0.01466 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10642 ave 10642 max 10642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27548e+06 ave 1.27548e+06 max 1.27548e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275476 Ave neighs/atom = 637.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.445130950804, Press = 0.0198673514895946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -7489.9742 -7489.9742 -7555.692 -7555.692 254.33458 254.33458 113195.72 113195.72 -130.99632 -130.99632 205000 -7492.8503 -7492.8503 -7557.7835 -7557.7835 251.29817 251.29817 113236.11 113236.11 -613.5727 -613.5727 Loop time of 19.2465 on 1 procs for 1000 steps with 2000 atoms Performance: 4.489 ns/day, 5.346 hours/ns, 51.957 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.902 | 18.902 | 18.902 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13772 | 0.13772 | 0.13772 | 0.0 | 0.72 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17143 | 0.17143 | 0.17143 | 0.0 | 0.89 Other | | 0.03488 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27669e+06 ave 1.27669e+06 max 1.27669e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276692 Ave neighs/atom = 638.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.442133962741, Press = -0.0468514801954762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -7492.8503 -7492.8503 -7557.7835 -7557.7835 251.29817 251.29817 113236.11 113236.11 -613.5727 -613.5727 206000 -7489.9997 -7489.9997 -7555.5743 -7555.5743 253.78035 253.78035 113046.39 113046.39 938.53694 938.53694 Loop time of 19.3734 on 1 procs for 1000 steps with 2000 atoms Performance: 4.460 ns/day, 5.381 hours/ns, 51.617 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.016 | 19.016 | 19.016 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14736 | 0.14736 | 0.14736 | 0.0 | 0.76 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18554 | 0.18554 | 0.18554 | 0.0 | 0.96 Other | | 0.02475 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10638 ave 10638 max 10638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27595e+06 ave 1.27595e+06 max 1.27595e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275946 Ave neighs/atom = 637.973 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.441676993842, Press = 0.00636724056213271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -7489.9997 -7489.9997 -7555.5743 -7555.5743 253.78035 253.78035 113046.39 113046.39 938.53694 938.53694 207000 -7489.9333 -7489.9333 -7556.2865 -7556.2865 256.79363 256.79363 113157.42 113157.42 104.68507 104.68507 Loop time of 17.4174 on 1 procs for 1000 steps with 2000 atoms Performance: 4.961 ns/day, 4.838 hours/ns, 57.414 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.112 | 17.112 | 17.112 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10137 | 0.10137 | 0.10137 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18934 | 0.18934 | 0.18934 | 0.0 | 1.09 Other | | 0.01467 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27791e+06 ave 1.27791e+06 max 1.27791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277912 Ave neighs/atom = 638.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.445130243691, Press = 0.0205615105313575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -7489.9333 -7489.9333 -7556.2865 -7556.2865 256.79363 256.79363 113157.42 113157.42 104.68507 104.68507 208000 -7491.9201 -7491.9201 -7556.5549 -7556.5549 250.14331 250.14331 113202.56 113202.56 -315.32364 -315.32364 Loop time of 18.2077 on 1 procs for 1000 steps with 2000 atoms Performance: 4.745 ns/day, 5.058 hours/ns, 54.922 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.863 | 17.863 | 17.863 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099583 | 0.099583 | 0.099583 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23026 | 0.23026 | 0.23026 | 0.0 | 1.26 Other | | 0.01487 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27693e+06 ave 1.27693e+06 max 1.27693e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276932 Ave neighs/atom = 638.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.445294438403, Press = -0.0253448641449536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -7491.9201 -7491.9201 -7556.5549 -7556.5549 250.14331 250.14331 113202.56 113202.56 -315.32364 -315.32364 209000 -7491.0344 -7491.0344 -7556.7644 -7556.7644 254.38187 254.38187 113206.64 113206.64 -323.2555 -323.2555 Loop time of 18.0371 on 1 procs for 1000 steps with 2000 atoms Performance: 4.790 ns/day, 5.010 hours/ns, 55.441 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.789 | 17.789 | 17.789 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083513 | 0.083513 | 0.083513 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14932 | 0.14932 | 0.14932 | 0.0 | 0.83 Other | | 0.01473 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10662 ave 10662 max 10662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27629e+06 ave 1.27629e+06 max 1.27629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276294 Ave neighs/atom = 638.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.453822935194, Press = 0.0358837334775663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -7491.0344 -7491.0344 -7556.7644 -7556.7644 254.38187 254.38187 113206.64 113206.64 -323.2555 -323.2555 210000 -7493.0443 -7493.0443 -7556.4064 -7556.4064 245.21774 245.21774 113194.87 113194.87 -276.77172 -276.77172 Loop time of 15.1875 on 1 procs for 1000 steps with 2000 atoms Performance: 5.689 ns/day, 4.219 hours/ns, 65.843 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.931 | 14.931 | 14.931 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099154 | 0.099154 | 0.099154 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14273 | 0.14273 | 0.14273 | 0.0 | 0.94 Other | | 0.01476 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10640 ave 10640 max 10640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27644e+06 ave 1.27644e+06 max 1.27644e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276444 Ave neighs/atom = 638.222 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.461006681981, Press = 0.0380103368528421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -7493.0443 -7493.0443 -7556.4064 -7556.4064 245.21774 245.21774 113194.87 113194.87 -276.77172 -276.77172 211000 -7491.4382 -7491.4382 -7556.4111 -7556.4111 251.45169 251.45169 113285.13 113285.13 -916.82839 -916.82839 Loop time of 16.5465 on 1 procs for 1000 steps with 2000 atoms Performance: 5.222 ns/day, 4.596 hours/ns, 60.436 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.283 | 16.283 | 16.283 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078932 | 0.078932 | 0.078932 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16989 | 0.16989 | 0.16989 | 0.0 | 1.03 Other | | 0.01468 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10665 ave 10665 max 10665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27646e+06 ave 1.27646e+06 max 1.27646e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276462 Ave neighs/atom = 638.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.446216768933, Press = -0.00100232829119671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -7491.4382 -7491.4382 -7556.4111 -7556.4111 251.45169 251.45169 113285.13 113285.13 -916.82839 -916.82839 212000 -7490.2796 -7490.2796 -7556.5671 -7556.5671 256.5395 256.5395 113106.17 113106.17 444.1048 444.1048 Loop time of 16.1424 on 1 procs for 1000 steps with 2000 atoms Performance: 5.352 ns/day, 4.484 hours/ns, 61.949 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.864 | 15.864 | 15.864 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079092 | 0.079092 | 0.079092 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1645 | 0.1645 | 0.1645 | 0.0 | 1.02 Other | | 0.03451 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27561e+06 ave 1.27561e+06 max 1.27561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275614 Ave neighs/atom = 637.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.44325015421, Press = -0.0110440078338778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -7490.2796 -7490.2796 -7556.5671 -7556.5671 256.5395 256.5395 113106.17 113106.17 444.1048 444.1048 213000 -7492.3798 -7492.3798 -7556.782 -7556.782 249.24311 249.24311 113059.93 113059.93 797.46105 797.46105 Loop time of 16.7896 on 1 procs for 1000 steps with 2000 atoms Performance: 5.146 ns/day, 4.664 hours/ns, 59.561 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.485 | 16.485 | 16.485 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079525 | 0.079525 | 0.079525 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19 | 0.19 | 0.19 | 0.0 | 1.13 Other | | 0.03468 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27739e+06 ave 1.27739e+06 max 1.27739e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277392 Ave neighs/atom = 638.696 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.440998278762, Press = 0.0135271955530798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -7492.3798 -7492.3798 -7556.782 -7556.782 249.24311 249.24311 113059.93 113059.93 797.46105 797.46105 214000 -7489.8126 -7489.8126 -7556.5687 -7556.5687 258.353 258.353 113197.51 113197.51 -293.89536 -293.89536 Loop time of 15.0575 on 1 procs for 1000 steps with 2000 atoms Performance: 5.738 ns/day, 4.183 hours/ns, 66.412 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.792 | 14.792 | 14.792 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099312 | 0.099312 | 0.099312 | 0.0 | 0.66 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13122 | 0.13122 | 0.13122 | 0.0 | 0.87 Other | | 0.03479 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10676 ave 10676 max 10676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2777e+06 ave 1.2777e+06 max 1.2777e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277700 Ave neighs/atom = 638.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.43022559698, Press = -0.0066105024474855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -7489.8126 -7489.8126 -7556.5687 -7556.5687 258.353 258.353 113197.51 113197.51 -293.89536 -293.89536 215000 -7492.562 -7492.562 -7555.7272 -7555.7272 244.45596 244.45596 113258.42 113258.42 -626.79179 -626.79179 Loop time of 18.0974 on 1 procs for 1000 steps with 2000 atoms Performance: 4.774 ns/day, 5.027 hours/ns, 55.256 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.815 | 17.815 | 17.815 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11902 | 0.11902 | 0.11902 | 0.0 | 0.66 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1488 | 0.1488 | 0.1488 | 0.0 | 0.82 Other | | 0.01446 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27646e+06 ave 1.27646e+06 max 1.27646e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276464 Ave neighs/atom = 638.232 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.43005702551, Press = 0.00794712836285295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -7492.562 -7492.562 -7555.7272 -7555.7272 244.45596 244.45596 113258.42 113258.42 -626.79179 -626.79179 216000 -7491.6487 -7491.6487 -7558.4439 -7558.4439 258.5044 258.5044 113063.62 113063.62 640.4585 640.4585 Loop time of 16.469 on 1 procs for 1000 steps with 2000 atoms Performance: 5.246 ns/day, 4.575 hours/ns, 60.720 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.065 | 16.065 | 16.065 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15851 | 0.15851 | 0.15851 | 0.0 | 0.96 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2306 | 0.2306 | 0.2306 | 0.0 | 1.40 Other | | 0.01444 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10652 ave 10652 max 10652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27573e+06 ave 1.27573e+06 max 1.27573e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275728 Ave neighs/atom = 637.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.427476940424, Press = -0.0306529804959676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -7491.6487 -7491.6487 -7558.4439 -7558.4439 258.5044 258.5044 113063.62 113063.62 640.4585 640.4585 217000 -7490.7618 -7490.7618 -7555.6507 -7555.6507 251.12668 251.12668 113149.84 113149.84 172.57298 172.57298 Loop time of 15.8527 on 1 procs for 1000 steps with 2000 atoms Performance: 5.450 ns/day, 4.404 hours/ns, 63.081 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.571 | 15.571 | 15.571 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098324 | 0.098324 | 0.098324 | 0.0 | 0.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16932 | 0.16932 | 0.16932 | 0.0 | 1.07 Other | | 0.01455 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10665 ave 10665 max 10665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27782e+06 ave 1.27782e+06 max 1.27782e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277824 Ave neighs/atom = 638.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.427194439619, Press = 0.0508852951523781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -7490.7618 -7490.7618 -7555.6507 -7555.6507 251.12668 251.12668 113149.84 113149.84 172.57298 172.57298 218000 -7490.4616 -7490.4616 -7556.375 -7556.375 255.09181 255.09181 113222.27 113222.27 -392.40718 -392.40718 Loop time of 16.7205 on 1 procs for 1000 steps with 2000 atoms Performance: 5.167 ns/day, 4.645 hours/ns, 59.807 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.391 | 16.391 | 16.391 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058445 | 0.058445 | 0.058445 | 0.0 | 0.35 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.23631 | 0.23631 | 0.23631 | 0.0 | 1.41 Other | | 0.03459 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27674e+06 ave 1.27674e+06 max 1.27674e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276740 Ave neighs/atom = 638.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.434655705612, Press = 0.00486099492022385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -7490.4616 -7490.4616 -7556.375 -7556.375 255.09181 255.09181 113222.27 113222.27 -392.40718 -392.40718 219000 -7493.2111 -7493.2111 -7557.7029 -7557.7029 249.58972 249.58972 113162.39 113162.39 -113.16684 -113.16684 Loop time of 13.8813 on 1 procs for 1000 steps with 2000 atoms Performance: 6.224 ns/day, 3.856 hours/ns, 72.039 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.696 | 13.696 | 13.696 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064541 | 0.064541 | 0.064541 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.10606 | 0.10606 | 0.10606 | 0.0 | 0.76 Other | | 0.01444 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27593e+06 ave 1.27593e+06 max 1.27593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275926 Ave neighs/atom = 637.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.427502023168, Press = 0.0356001034915929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -7493.2111 -7493.2111 -7557.7029 -7557.7029 249.58972 249.58972 113162.39 113162.39 -113.16684 -113.16684 220000 -7490.5158 -7490.5158 -7554.7846 -7554.7846 248.72687 248.72687 113179.43 113179.43 47.11792 47.11792 Loop time of 16.6034 on 1 procs for 1000 steps with 2000 atoms Performance: 5.204 ns/day, 4.612 hours/ns, 60.229 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.3 | 16.3 | 16.3 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11888 | 0.11888 | 0.11888 | 0.0 | 0.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16982 | 0.16982 | 0.16982 | 0.0 | 1.02 Other | | 0.01466 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27696e+06 ave 1.27696e+06 max 1.27696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276956 Ave neighs/atom = 638.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.422052970559, Press = 0.0425371553685152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -7490.5158 -7490.5158 -7554.7846 -7554.7846 248.72687 248.72687 113179.43 113179.43 47.11792 47.11792 221000 -7491.6626 -7491.6626 -7556.962 -7556.962 252.7155 252.7155 113225.82 113225.82 -522.7893 -522.7893 Loop time of 14.9981 on 1 procs for 1000 steps with 2000 atoms Performance: 5.761 ns/day, 4.166 hours/ns, 66.675 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.722 | 14.722 | 14.722 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08164 | 0.08164 | 0.08164 | 0.0 | 0.54 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15963 | 0.15963 | 0.15963 | 0.0 | 1.06 Other | | 0.03471 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10660 ave 10660 max 10660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27658e+06 ave 1.27658e+06 max 1.27658e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276576 Ave neighs/atom = 638.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.421598554419, Press = -0.0368867278109987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -7491.6626 -7491.6626 -7556.962 -7556.962 252.7155 252.7155 113225.82 113225.82 -522.7893 -522.7893 222000 -7491.0927 -7491.0927 -7556.6047 -7556.6047 253.53841 253.53841 113142.72 113142.72 166.47752 166.47752 Loop time of 14.4955 on 1 procs for 1000 steps with 2000 atoms Performance: 5.960 ns/day, 4.027 hours/ns, 68.987 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.203 | 14.203 | 14.203 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098745 | 0.098745 | 0.098745 | 0.0 | 0.68 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13952 | 0.13952 | 0.13952 | 0.0 | 0.96 Other | | 0.05464 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10669 ave 10669 max 10669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27619e+06 ave 1.27619e+06 max 1.27619e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276188 Ave neighs/atom = 638.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.416874838919, Press = -0.0638661718851111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -7491.0927 -7491.0927 -7556.6047 -7556.6047 253.53841 253.53841 113142.72 113142.72 166.47752 166.47752 223000 -7491.4551 -7491.4551 -7557.4506 -7557.4506 255.40919 255.40919 113060.2 113060.2 716.62111 716.62111 Loop time of 14.9122 on 1 procs for 1000 steps with 2000 atoms Performance: 5.794 ns/day, 4.142 hours/ns, 67.059 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.727 | 14.727 | 14.727 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059915 | 0.059915 | 0.059915 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11046 | 0.11046 | 0.11046 | 0.0 | 0.74 Other | | 0.01479 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2766e+06 ave 1.2766e+06 max 1.2766e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276598 Ave neighs/atom = 638.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.415491991641, Press = 0.0516447304095863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -7491.4551 -7491.4551 -7557.4506 -7557.4506 255.40919 255.40919 113060.2 113060.2 716.62111 716.62111 224000 -7490.7109 -7490.7109 -7555.8847 -7555.8847 252.22933 252.22933 113201.1 113201.1 -196.91367 -196.91367 Loop time of 15.3559 on 1 procs for 1000 steps with 2000 atoms Performance: 5.627 ns/day, 4.266 hours/ns, 65.122 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.094 | 15.094 | 15.094 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078704 | 0.078704 | 0.078704 | 0.0 | 0.51 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14897 | 0.14897 | 0.14897 | 0.0 | 0.97 Other | | 0.03461 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27763e+06 ave 1.27763e+06 max 1.27763e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277626 Ave neighs/atom = 638.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.409897134033, Press = 0.0650084832838865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -7490.7109 -7490.7109 -7555.8847 -7555.8847 252.22933 252.22933 113201.1 113201.1 -196.91367 -196.91367 225000 -7491.4478 -7491.4478 -7556.5562 -7556.5562 251.97606 251.97606 113244.5 113244.5 -590.96841 -590.96841 Loop time of 13.3125 on 1 procs for 1000 steps with 2000 atoms Performance: 6.490 ns/day, 3.698 hours/ns, 75.117 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.11 | 13.11 | 13.11 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058314 | 0.058314 | 0.058314 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12913 | 0.12913 | 0.12913 | 0.0 | 0.97 Other | | 0.01459 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10634 ave 10634 max 10634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27626e+06 ave 1.27626e+06 max 1.27626e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276264 Ave neighs/atom = 638.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.400105080213, Press = -0.00965233979375247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -7491.4478 -7491.4478 -7556.5562 -7556.5562 251.97606 251.97606 113244.5 113244.5 -590.96841 -590.96841 226000 -7493.3131 -7493.3131 -7556.7736 -7556.7736 245.59867 245.59867 113148.46 113148.46 137.47947 137.47947 Loop time of 17.1814 on 1 procs for 1000 steps with 2000 atoms Performance: 5.029 ns/day, 4.773 hours/ns, 58.202 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.817 | 16.817 | 16.817 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060118 | 0.060118 | 0.060118 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29007 | 0.29007 | 0.29007 | 0.0 | 1.69 Other | | 0.01469 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10642 ave 10642 max 10642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27585e+06 ave 1.27585e+06 max 1.27585e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275850 Ave neighs/atom = 637.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.40161009697, Press = -0.00934982916150029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -7493.3131 -7493.3131 -7556.7736 -7556.7736 245.59867 245.59867 113148.46 113148.46 137.47947 137.47947 227000 -7489.413 -7489.413 -7555.1699 -7555.1699 254.48601 254.48601 113205.96 113205.96 -206.60565 -206.60565 Loop time of 15.0885 on 1 procs for 1000 steps with 2000 atoms Performance: 5.726 ns/day, 4.191 hours/ns, 66.276 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.826 | 14.826 | 14.826 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11867 | 0.11867 | 0.11867 | 0.0 | 0.79 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12967 | 0.12967 | 0.12967 | 0.0 | 0.86 Other | | 0.01442 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2771e+06 ave 1.2771e+06 max 1.2771e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277102 Ave neighs/atom = 638.551 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.398494570901, Press = -0.0133217954925307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -7489.413 -7489.413 -7555.1699 -7555.1699 254.48601 254.48601 113205.96 113205.96 -206.60565 -206.60565 228000 -7495.3002 -7495.3002 -7557.6296 -7557.6296 241.22144 241.22144 113151.35 113151.35 4.1579019 4.1579019 Loop time of 12.3132 on 1 procs for 1000 steps with 2000 atoms Performance: 7.017 ns/day, 3.420 hours/ns, 81.214 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.112 | 12.112 | 12.112 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058367 | 0.058367 | 0.058367 | 0.0 | 0.47 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12829 | 0.12829 | 0.12829 | 0.0 | 1.04 Other | | 0.01468 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27613e+06 ave 1.27613e+06 max 1.27613e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276130 Ave neighs/atom = 638.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.390174868583, Press = 0.017768202847495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -7495.3002 -7495.3002 -7557.6296 -7557.6296 241.22144 241.22144 113151.35 113151.35 4.1579019 4.1579019 229000 -7490.7061 -7490.7061 -7556.0472 -7556.0472 252.87687 252.87687 113158.6 113158.6 59.441925 59.441925 Loop time of 12.097 on 1 procs for 1000 steps with 2000 atoms Performance: 7.142 ns/day, 3.360 hours/ns, 82.665 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.917 | 11.917 | 11.917 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057455 | 0.057455 | 0.057455 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.08794 | 0.08794 | 0.08794 | 0.0 | 0.73 Other | | 0.03425 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10657 ave 10657 max 10657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27693e+06 ave 1.27693e+06 max 1.27693e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276926 Ave neighs/atom = 638.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.387978145292, Press = -0.00725987716771526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -7490.7061 -7490.7061 -7556.0472 -7556.0472 252.87687 252.87687 113158.6 113158.6 59.441925 59.441925 230000 -7492.2884 -7492.2884 -7556.9848 -7556.9848 250.38177 250.38177 113065.63 113065.63 702.25297 702.25297 Loop time of 11.7057 on 1 procs for 1000 steps with 2000 atoms Performance: 7.381 ns/day, 3.252 hours/ns, 85.428 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.506 | 11.506 | 11.506 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076772 | 0.076772 | 0.076772 | 0.0 | 0.66 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.10883 | 0.10883 | 0.10883 | 0.0 | 0.93 Other | | 0.01422 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27663e+06 ave 1.27663e+06 max 1.27663e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276630 Ave neighs/atom = 638.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.381519281306, Press = 0.0523080201370285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -7492.2884 -7492.2884 -7556.9848 -7556.9848 250.38177 250.38177 113065.63 113065.63 702.25297 702.25297 231000 -7487.3491 -7487.3491 -7553.4416 -7553.4416 255.78476 255.78476 113239.13 113239.13 -335.29893 -335.29893 Loop time of 11.7282 on 1 procs for 1000 steps with 2000 atoms Performance: 7.367 ns/day, 3.258 hours/ns, 85.265 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.527 | 11.527 | 11.527 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077891 | 0.077891 | 0.077891 | 0.0 | 0.66 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10909 | 0.10909 | 0.10909 | 0.0 | 0.93 Other | | 0.01431 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27767e+06 ave 1.27767e+06 max 1.27767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277674 Ave neighs/atom = 638.837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.385332366712, Press = 0.0623043040733805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -7487.3491 -7487.3491 -7553.4416 -7553.4416 255.78476 255.78476 113239.13 113239.13 -335.29893 -335.29893 232000 -7491.9436 -7491.9436 -7556.8704 -7556.8704 251.27338 251.27338 113253.03 113253.03 -714.23896 -714.23896 Loop time of 12.2049 on 1 procs for 1000 steps with 2000 atoms Performance: 7.079 ns/day, 3.390 hours/ns, 81.935 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.043 | 12.043 | 12.043 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057811 | 0.057811 | 0.057811 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.089767 | 0.089767 | 0.089767 | 0.0 | 0.74 Other | | 0.01451 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10646 ave 10646 max 10646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27576e+06 ave 1.27576e+06 max 1.27576e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275756 Ave neighs/atom = 637.878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.392656702306, Press = -0.0251207613654762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -7491.9436 -7491.9436 -7556.8704 -7556.8704 251.27338 251.27338 113253.03 113253.03 -714.23896 -714.23896 233000 -7489.0135 -7489.0135 -7556.6572 -7556.6572 261.78799 261.78799 113157.35 113157.35 87.388858 87.388858 Loop time of 13.1277 on 1 procs for 1000 steps with 2000 atoms Performance: 6.582 ns/day, 3.647 hours/ns, 76.175 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.847 | 12.847 | 12.847 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13767 | 0.13767 | 0.13767 | 0.0 | 1.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12893 | 0.12893 | 0.12893 | 0.0 | 0.98 Other | | 0.01443 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10658 ave 10658 max 10658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27563e+06 ave 1.27563e+06 max 1.27563e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275634 Ave neighs/atom = 637.817 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.399828256011, Press = -0.0012286943583347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -7489.0135 -7489.0135 -7556.6572 -7556.6572 261.78799 261.78799 113157.35 113157.35 87.388858 87.388858 234000 -7491.618 -7491.618 -7557.9827 -7557.9827 256.83837 256.83837 113127.87 113127.87 156.85023 156.85023 Loop time of 11.8199 on 1 procs for 1000 steps with 2000 atoms Performance: 7.310 ns/day, 3.283 hours/ns, 84.603 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.659 | 11.659 | 11.659 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056868 | 0.056868 | 0.056868 | 0.0 | 0.48 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.089293 | 0.089293 | 0.089293 | 0.0 | 0.76 Other | | 0.01431 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27709e+06 ave 1.27709e+06 max 1.27709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277094 Ave neighs/atom = 638.547 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.409106779056, Press = -0.00676198186249267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -7491.618 -7491.618 -7557.9827 -7557.9827 256.83837 256.83837 113127.87 113127.87 156.85023 156.85023 235000 -7487.4997 -7487.4997 -7555.1968 -7555.1968 261.99471 261.99471 113082.59 113082.59 718.04328 718.04328 Loop time of 11.9521 on 1 procs for 1000 steps with 2000 atoms Performance: 7.229 ns/day, 3.320 hours/ns, 83.667 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.711 | 11.711 | 11.711 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057484 | 0.057484 | 0.057484 | 0.0 | 0.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1288 | 0.1288 | 0.1288 | 0.0 | 1.08 Other | | 0.05434 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27709e+06 ave 1.27709e+06 max 1.27709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277092 Ave neighs/atom = 638.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.411215162378, Press = 0.0565382593399959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -7487.4997 -7487.4997 -7555.1968 -7555.1968 261.99471 261.99471 113082.59 113082.59 718.04328 718.04328 236000 -7491.696 -7491.696 -7556.2294 -7556.2294 249.75078 249.75078 113249.52 113249.52 -582.75367 -582.75367 Loop time of 12.6816 on 1 procs for 1000 steps with 2000 atoms Performance: 6.813 ns/day, 3.523 hours/ns, 78.854 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.48 | 12.48 | 12.48 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077325 | 0.077325 | 0.077325 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11016 | 0.11016 | 0.11016 | 0.0 | 0.87 Other | | 0.01434 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10665 ave 10665 max 10665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27722e+06 ave 1.27722e+06 max 1.27722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277220 Ave neighs/atom = 638.61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.419687085836, Press = 0.0274857546547022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -7491.696 -7491.696 -7556.2294 -7556.2294 249.75078 249.75078 113249.52 113249.52 -582.75367 -582.75367 237000 -7490.1389 -7490.1389 -7554.8344 -7554.8344 250.37818 250.37818 113382.82 113382.82 -1568.525 -1568.525 Loop time of 13.0296 on 1 procs for 1000 steps with 2000 atoms Performance: 6.631 ns/day, 3.619 hours/ns, 76.748 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.828 | 12.828 | 12.828 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077674 | 0.077674 | 0.077674 | 0.0 | 0.60 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10917 | 0.10917 | 0.10917 | 0.0 | 0.84 Other | | 0.01434 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10653 ave 10653 max 10653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27589e+06 ave 1.27589e+06 max 1.27589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275894 Ave neighs/atom = 637.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.41637584921, Press = -0.040227802522529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -7490.1389 -7490.1389 -7554.8344 -7554.8344 250.37818 250.37818 113382.82 113382.82 -1568.525 -1568.525 238000 -7489.8264 -7489.8264 -7556.1756 -7556.1756 256.77858 256.77858 113151.21 113151.21 127.08833 127.08833 Loop time of 12.5059 on 1 procs for 1000 steps with 2000 atoms Performance: 6.909 ns/day, 3.474 hours/ns, 79.962 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.264 | 12.264 | 12.264 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077509 | 0.077509 | 0.077509 | 0.0 | 0.62 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.14961 | 0.14961 | 0.14961 | 0.0 | 1.20 Other | | 0.01444 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27425e+06 ave 1.27425e+06 max 1.27425e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274246 Ave neighs/atom = 637.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.421062024188, Press = -0.0653305795445135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -7489.8264 -7489.8264 -7556.1756 -7556.1756 256.77858 256.77858 113151.21 113151.21 127.08833 127.08833 239000 -7490.9443 -7490.9443 -7556.4069 -7556.4069 253.34705 253.34705 113088.05 113088.05 619.84889 619.84889 Loop time of 12.211 on 1 procs for 1000 steps with 2000 atoms Performance: 7.076 ns/day, 3.392 hours/ns, 81.893 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.011 | 12.011 | 12.011 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097114 | 0.097114 | 0.097114 | 0.0 | 0.80 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.089044 | 0.089044 | 0.089044 | 0.0 | 0.73 Other | | 0.01433 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10652 ave 10652 max 10652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27646e+06 ave 1.27646e+06 max 1.27646e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276458 Ave neighs/atom = 638.229 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.415761572834, Press = 0.0303732682718281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -7490.9443 -7490.9443 -7556.4069 -7556.4069 253.34705 253.34705 113088.05 113088.05 619.84889 619.84889 240000 -7490.1841 -7490.1841 -7555.7578 -7555.7578 253.77702 253.77702 113270.4 113270.4 -710.10198 -710.10198 Loop time of 12.4609 on 1 procs for 1000 steps with 2000 atoms Performance: 6.934 ns/day, 3.461 hours/ns, 80.251 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.299 | 12.299 | 12.299 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057862 | 0.057862 | 0.057862 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.089941 | 0.089941 | 0.089941 | 0.0 | 0.72 Other | | 0.01454 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2773e+06 ave 1.2773e+06 max 1.2773e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277296 Ave neighs/atom = 638.648 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.425276534995, Press = -0.00306445015130995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -7490.1841 -7490.1841 -7555.7578 -7555.7578 253.77702 253.77702 113270.4 113270.4 -710.10198 -710.10198 241000 -7491.5609 -7491.5609 -7556.697 -7556.697 252.08344 252.08344 113179.49 113179.49 -139.51172 -139.51172 Loop time of 12.7427 on 1 procs for 1000 steps with 2000 atoms Performance: 6.780 ns/day, 3.540 hours/ns, 78.476 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.492 | 12.492 | 12.492 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077484 | 0.077484 | 0.077484 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15903 | 0.15903 | 0.15903 | 0.0 | 1.25 Other | | 0.01447 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10670 ave 10670 max 10670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27532e+06 ave 1.27532e+06 max 1.27532e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275320 Ave neighs/atom = 637.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.426658795111, Press = 0.0130616022095044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -7491.5609 -7491.5609 -7556.697 -7556.697 252.08344 252.08344 113179.49 113179.49 -139.51172 -139.51172 242000 -7490.0549 -7490.0549 -7554.948 -7554.948 251.14327 251.14327 113285.99 113285.99 -793.61092 -793.61092 Loop time of 12.9165 on 1 procs for 1000 steps with 2000 atoms Performance: 6.689 ns/day, 3.588 hours/ns, 77.421 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.706 | 12.706 | 12.706 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077006 | 0.077006 | 0.077006 | 0.0 | 0.60 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.089116 | 0.089116 | 0.089116 | 0.0 | 0.69 Other | | 0.04446 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27664e+06 ave 1.27664e+06 max 1.27664e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276644 Ave neighs/atom = 638.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.437094661624, Press = -0.00564888094512801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -7490.0549 -7490.0549 -7554.948 -7554.948 251.14327 251.14327 113285.99 113285.99 -793.61092 -793.61092 243000 -7491.1212 -7491.1212 -7556.8318 -7556.8318 254.30693 254.30693 113099.57 113099.57 480.20836 480.20836 Loop time of 12.6758 on 1 procs for 1000 steps with 2000 atoms Performance: 6.816 ns/day, 3.521 hours/ns, 78.890 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.48 | 12.48 | 12.48 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077316 | 0.077316 | 0.077316 | 0.0 | 0.61 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10396 | 0.10396 | 0.10396 | 0.0 | 0.82 Other | | 0.01428 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10643 ave 10643 max 10643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27562e+06 ave 1.27562e+06 max 1.27562e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275620 Ave neighs/atom = 637.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.437850989786, Press = 0.0210458686889169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -7491.1212 -7491.1212 -7556.8318 -7556.8318 254.30693 254.30693 113099.57 113099.57 480.20836 480.20836 244000 -7493.4486 -7493.4486 -7557.8563 -7557.8563 249.26428 249.26428 113039.06 113039.06 858.12825 858.12825 Loop time of 12.8876 on 1 procs for 1000 steps with 2000 atoms Performance: 6.704 ns/day, 3.580 hours/ns, 77.594 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.638 | 12.638 | 12.638 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078007 | 0.078007 | 0.078007 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13704 | 0.13704 | 0.13704 | 0.0 | 1.06 Other | | 0.03453 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10674 ave 10674 max 10674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27752e+06 ave 1.27752e+06 max 1.27752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277520 Ave neighs/atom = 638.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.4406752062, Press = 0.0352365182777534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -7493.4486 -7493.4486 -7557.8563 -7557.8563 249.26428 249.26428 113039.06 113039.06 858.12825 858.12825 245000 -7489.9567 -7489.9567 -7555.8024 -7555.8024 254.82976 254.82976 113143.8 113143.8 230.53086 230.53086 Loop time of 16.4184 on 1 procs for 1000 steps with 2000 atoms Performance: 5.262 ns/day, 4.561 hours/ns, 60.907 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.196 | 16.196 | 16.196 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078826 | 0.078826 | 0.078826 | 0.0 | 0.48 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12855 | 0.12855 | 0.12855 | 0.0 | 0.78 Other | | 0.01469 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27773e+06 ave 1.27773e+06 max 1.27773e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277730 Ave neighs/atom = 638.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.433420190486, Press = 0.0366541940303184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -7489.9567 -7489.9567 -7555.8024 -7555.8024 254.82976 254.82976 113143.8 113143.8 230.53086 230.53086 246000 -7492.0063 -7492.0063 -7557.8674 -7557.8674 254.88915 254.88915 113181.05 113181.05 -241.80389 -241.80389 Loop time of 19.5662 on 1 procs for 1000 steps with 2000 atoms Performance: 4.416 ns/day, 5.435 hours/ns, 51.109 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.246 | 19.246 | 19.246 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13787 | 0.13787 | 0.13787 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16763 | 0.16763 | 0.16763 | 0.0 | 0.86 Other | | 0.01469 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27667e+06 ave 1.27667e+06 max 1.27667e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276674 Ave neighs/atom = 638.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.424466276864, Press = 0.050023946302321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -7492.0063 -7492.0063 -7557.8674 -7557.8674 254.88915 254.88915 113181.05 113181.05 -241.80389 -241.80389 247000 -7489.8381 -7489.8381 -7554.9734 -7554.9734 252.08067 252.08067 113170.34 113170.34 62.064323 62.064323 Loop time of 20.9593 on 1 procs for 1000 steps with 2000 atoms Performance: 4.122 ns/day, 5.822 hours/ns, 47.712 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.674 | 20.674 | 20.674 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12063 | 0.12063 | 0.12063 | 0.0 | 0.58 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12996 | 0.12996 | 0.12996 | 0.0 | 0.62 Other | | 0.03489 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10653 ave 10653 max 10653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27648e+06 ave 1.27648e+06 max 1.27648e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276478 Ave neighs/atom = 638.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.416314060242, Press = -0.0184489029154677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -7489.8381 -7489.8381 -7554.9734 -7554.9734 252.08067 252.08067 113170.34 113170.34 62.064323 62.064323 248000 -7492.3684 -7492.3684 -7556.6346 -7556.6346 248.71687 248.71687 113152.62 113152.62 119.98621 119.98621 Loop time of 21.2465 on 1 procs for 1000 steps with 2000 atoms Performance: 4.067 ns/day, 5.902 hours/ns, 47.067 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.012 | 21.012 | 21.012 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089937 | 0.089937 | 0.089937 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10987 | 0.10987 | 0.10987 | 0.0 | 0.52 Other | | 0.03482 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2764e+06 ave 1.2764e+06 max 1.2764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276404 Ave neighs/atom = 638.202 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.421908202866, Press = -0.0131412398602741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -7492.3684 -7492.3684 -7556.6346 -7556.6346 248.71687 248.71687 113152.62 113152.62 119.98621 119.98621 249000 -7488.9518 -7488.9518 -7554.1327 -7554.1327 252.25715 252.25715 113114.44 113114.44 548.65164 548.65164 Loop time of 20.4879 on 1 procs for 1000 steps with 2000 atoms Performance: 4.217 ns/day, 5.691 hours/ns, 48.809 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.062 | 20.062 | 20.062 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20176 | 0.20176 | 0.20176 | 0.0 | 0.98 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2088 | 0.2088 | 0.2088 | 0.0 | 1.02 Other | | 0.01489 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27705e+06 ave 1.27705e+06 max 1.27705e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277054 Ave neighs/atom = 638.527 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.425663258306, Press = -0.00414475798303184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -7488.9518 -7488.9518 -7554.1327 -7554.1327 252.25715 252.25715 113114.44 113114.44 548.65164 548.65164 250000 -7492.661 -7492.661 -7557.8267 -7557.8267 252.19811 252.19811 113173.94 113173.94 -151.84885 -151.84885 Loop time of 20.1847 on 1 procs for 1000 steps with 2000 atoms Performance: 4.280 ns/day, 5.607 hours/ns, 49.542 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.829 | 19.829 | 19.829 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14088 | 0.14088 | 0.14088 | 0.0 | 0.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17977 | 0.17977 | 0.17977 | 0.0 | 0.89 Other | | 0.03519 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27724e+06 ave 1.27724e+06 max 1.27724e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277236 Ave neighs/atom = 638.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.423476049415, Press = 0.0399993683833965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -7492.661 -7492.661 -7557.8267 -7557.8267 252.19811 252.19811 113173.94 113173.94 -151.84885 -151.84885 251000 -7490.5115 -7490.5115 -7556.2974 -7556.2974 254.59819 254.59819 113149.35 113149.35 124.46059 124.46059 Loop time of 20.0805 on 1 procs for 1000 steps with 2000 atoms Performance: 4.303 ns/day, 5.578 hours/ns, 49.800 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.815 | 19.815 | 19.815 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.60 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.10891 | 0.10891 | 0.10891 | 0.0 | 0.54 Other | | 0.03503 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27638e+06 ave 1.27638e+06 max 1.27638e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276376 Ave neighs/atom = 638.188 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.418862197079, Press = -0.0295181404151507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -7490.5115 -7490.5115 -7556.2974 -7556.2974 254.59819 254.59819 113149.35 113149.35 124.46059 124.46059 252000 -7491.001 -7491.001 -7557.6494 -7557.6494 257.93642 257.93642 113091.9 113091.9 454.02486 454.02486 Loop time of 19.0087 on 1 procs for 1000 steps with 2000 atoms Performance: 4.545 ns/day, 5.280 hours/ns, 52.608 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.764 | 18.764 | 18.764 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0797 | 0.0797 | 0.0797 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15014 | 0.15014 | 0.15014 | 0.0 | 0.79 Other | | 0.01502 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10675 ave 10675 max 10675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27682e+06 ave 1.27682e+06 max 1.27682e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276816 Ave neighs/atom = 638.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.41476982513, Press = -0.0441246910490208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -7491.001 -7491.001 -7557.6494 -7557.6494 257.93642 257.93642 113091.9 113091.9 454.02486 454.02486 253000 -7490.5475 -7490.5475 -7556.6046 -7556.6046 255.6478 255.6478 113054.77 113054.77 799.75222 799.75222 Loop time of 19.3545 on 1 procs for 1000 steps with 2000 atoms Performance: 4.464 ns/day, 5.376 hours/ns, 51.668 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.971 | 18.971 | 18.971 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13976 | 0.13976 | 0.13976 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20854 | 0.20854 | 0.20854 | 0.0 | 1.08 Other | | 0.03475 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10677 ave 10677 max 10677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27767e+06 ave 1.27767e+06 max 1.27767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277668 Ave neighs/atom = 638.834 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.411955040817, Press = 0.00893101649450511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -7490.5475 -7490.5475 -7556.6046 -7556.6046 255.6478 255.6478 113054.77 113054.77 799.75222 799.75222 254000 -7493.8681 -7493.8681 -7559.2034 -7559.2034 252.85452 252.85452 113088.18 113088.18 366.94834 366.94834 Loop time of 19.7913 on 1 procs for 1000 steps with 2000 atoms Performance: 4.366 ns/day, 5.498 hours/ns, 50.527 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.587 | 19.587 | 19.587 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080521 | 0.080521 | 0.080521 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10932 | 0.10932 | 0.10932 | 0.0 | 0.55 Other | | 0.01476 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27782e+06 ave 1.27782e+06 max 1.27782e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277824 Ave neighs/atom = 638.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.406872184004, Press = 0.0574063059645987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -7493.8681 -7493.8681 -7559.2034 -7559.2034 252.85452 252.85452 113088.18 113088.18 366.94834 366.94834 255000 -7489.9888 -7489.9888 -7556.7051 -7556.7051 258.19901 258.19901 113196.95 113196.95 -215.16652 -215.16652 Loop time of 19.9517 on 1 procs for 1000 steps with 2000 atoms Performance: 4.330 ns/day, 5.542 hours/ns, 50.121 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.448 | 19.448 | 19.448 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15938 | 0.15938 | 0.15938 | 0.0 | 0.80 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.3291 | 0.3291 | 0.3291 | 0.0 | 1.65 Other | | 0.01496 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27751e+06 ave 1.27751e+06 max 1.27751e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277508 Ave neighs/atom = 638.754 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.397546791008, Press = 0.0233016097281721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -7489.9888 -7489.9888 -7556.7051 -7556.7051 258.19901 258.19901 113196.95 113196.95 -215.16652 -215.16652 256000 -7492.4218 -7492.4218 -7556.1641 -7556.1641 246.68913 246.68913 113219.72 113219.72 -391.82643 -391.82643 Loop time of 19.5 on 1 procs for 1000 steps with 2000 atoms Performance: 4.431 ns/day, 5.417 hours/ns, 51.282 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.197 | 19.197 | 19.197 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11925 | 0.11925 | 0.11925 | 0.0 | 0.61 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16889 | 0.16889 | 0.16889 | 0.0 | 0.87 Other | | 0.01473 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10646 ave 10646 max 10646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27645e+06 ave 1.27645e+06 max 1.27645e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276450 Ave neighs/atom = 638.225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.394325966736, Press = 0.00286501726776105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -7492.4218 -7492.4218 -7556.1641 -7556.1641 246.68913 246.68913 113219.72 113219.72 -391.82643 -391.82643 257000 -7491.8958 -7491.8958 -7556.7213 -7556.7213 250.88112 250.88112 113201.55 113201.55 -287.77107 -287.77107 Loop time of 18.6509 on 1 procs for 1000 steps with 2000 atoms Performance: 4.632 ns/day, 5.181 hours/ns, 53.617 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.408 | 18.408 | 18.408 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079982 | 0.079982 | 0.079982 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14841 | 0.14841 | 0.14841 | 0.0 | 0.80 Other | | 0.01474 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10674 ave 10674 max 10674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27612e+06 ave 1.27612e+06 max 1.27612e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276120 Ave neighs/atom = 638.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.400952606716, Press = 0.00920322744994534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -7491.8958 -7491.8958 -7556.7213 -7556.7213 250.88112 250.88112 113201.55 113201.55 -287.77107 -287.77107 258000 -7488.8567 -7488.8567 -7555.173 -7555.173 256.6506 256.6506 113177.1 113177.1 35.380289 35.380289 Loop time of 19.5089 on 1 procs for 1000 steps with 2000 atoms Performance: 4.429 ns/day, 5.419 hours/ns, 51.259 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.273 | 19.273 | 19.273 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097573 | 0.097573 | 0.097573 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10412 | 0.10412 | 0.10412 | 0.0 | 0.53 Other | | 0.03465 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27616e+06 ave 1.27616e+06 max 1.27616e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276158 Ave neighs/atom = 638.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.401492734458, Press = -0.0192088379970897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -7488.8567 -7488.8567 -7555.173 -7555.173 256.6506 256.6506 113177.1 113177.1 35.380289 35.380289 259000 -7491.4273 -7491.4273 -7557.6112 -7557.6112 256.1384 256.1384 113090.04 113090.04 489.58583 489.58583 Loop time of 19.4278 on 1 procs for 1000 steps with 2000 atoms Performance: 4.447 ns/day, 5.397 hours/ns, 51.473 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.184 | 19.184 | 19.184 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079851 | 0.079851 | 0.079851 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12935 | 0.12935 | 0.12935 | 0.0 | 0.67 Other | | 0.0348 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27661e+06 ave 1.27661e+06 max 1.27661e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276606 Ave neighs/atom = 638.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.411314948568, Press = -0.0162075041756627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -7491.4273 -7491.4273 -7557.6112 -7557.6112 256.1384 256.1384 113090.04 113090.04 489.58583 489.58583 260000 -7489.8002 -7489.8002 -7555.5275 -7555.5275 254.37154 254.37154 113218.22 113218.22 -360.45948 -360.45948 Loop time of 18.8943 on 1 procs for 1000 steps with 2000 atoms Performance: 4.573 ns/day, 5.248 hours/ns, 52.926 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.619 | 18.619 | 18.619 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081211 | 0.081211 | 0.081211 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17934 | 0.17934 | 0.17934 | 0.0 | 0.95 Other | | 0.01486 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10642 ave 10642 max 10642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27717e+06 ave 1.27717e+06 max 1.27717e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277172 Ave neighs/atom = 638.586 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.415867716252, Press = 0.0396348318299891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -7489.8002 -7489.8002 -7555.5275 -7555.5275 254.37154 254.37154 113218.22 113218.22 -360.45948 -360.45948 261000 -7493.0227 -7493.0227 -7557.7758 -7557.7758 250.60092 250.60092 113107.36 113107.36 392.94999 392.94999 Loop time of 19.3695 on 1 procs for 1000 steps with 2000 atoms Performance: 4.461 ns/day, 5.380 hours/ns, 51.627 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.006 | 19.006 | 19.006 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11973 | 0.11973 | 0.11973 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22921 | 0.22921 | 0.22921 | 0.0 | 1.18 Other | | 0.01468 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10648 ave 10648 max 10648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27593e+06 ave 1.27593e+06 max 1.27593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275926 Ave neighs/atom = 637.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.418700281614, Press = 0.00508161072900932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -7493.0227 -7493.0227 -7557.7758 -7557.7758 250.60092 250.60092 113107.36 113107.36 392.94999 392.94999 262000 -7490.0645 -7490.0645 -7555.9073 -7555.9073 254.81874 254.81874 113027.97 113027.97 1066.6887 1066.6887 Loop time of 18.932 on 1 procs for 1000 steps with 2000 atoms Performance: 4.564 ns/day, 5.259 hours/ns, 52.821 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.587 | 18.587 | 18.587 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11957 | 0.11957 | 0.11957 | 0.0 | 0.63 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19009 | 0.19009 | 0.19009 | 0.0 | 1.00 Other | | 0.03487 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10662 ave 10662 max 10662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2772e+06 ave 1.2772e+06 max 1.2772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277196 Ave neighs/atom = 638.598 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.411967832929, Press = 0.072670628924669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -7490.0645 -7490.0645 -7555.9073 -7555.9073 254.81874 254.81874 113027.97 113027.97 1066.6887 1066.6887 263000 -7491.9694 -7491.9694 -7557.5789 -7557.5789 253.91579 253.91579 113225.7 113225.7 -471.60556 -471.60556 Loop time of 15.3174 on 1 procs for 1000 steps with 2000 atoms Performance: 5.641 ns/day, 4.255 hours/ns, 65.285 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.154 | 15.154 | 15.154 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059268 | 0.059268 | 0.059268 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.089336 | 0.089336 | 0.089336 | 0.0 | 0.58 Other | | 0.01515 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27803e+06 ave 1.27803e+06 max 1.27803e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278032 Ave neighs/atom = 639.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.410286518866, Press = 0.0306118526690338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -7491.9694 -7491.9694 -7557.5789 -7557.5789 253.91579 253.91579 113225.7 113225.7 -471.60556 -471.60556 264000 -7493.0667 -7493.0667 -7560.7154 -7560.7154 261.80764 261.80764 113181.05 113181.05 -403.50491 -403.50491 Loop time of 17.424 on 1 procs for 1000 steps with 2000 atoms Performance: 4.959 ns/day, 4.840 hours/ns, 57.392 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.1 | 17.1 | 17.1 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11911 | 0.11911 | 0.11911 | 0.0 | 0.68 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19013 | 0.19013 | 0.19013 | 0.0 | 1.09 Other | | 0.01487 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10669 ave 10669 max 10669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27584e+06 ave 1.27584e+06 max 1.27584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275844 Ave neighs/atom = 637.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.414543211929, Press = 0.00238395634678584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 264000 -7493.0667 -7493.0667 -7560.7154 -7560.7154 261.80764 261.80764 113181.05 113181.05 -403.50491 -403.50491 265000 -7490.0254 -7490.0254 -7556.7563 -7556.7563 258.25557 258.25557 113103.04 113103.04 454.3265 454.3265 Loop time of 18.4137 on 1 procs for 1000 steps with 2000 atoms Performance: 4.692 ns/day, 5.115 hours/ns, 54.307 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.091 | 18.091 | 18.091 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15883 | 0.15883 | 0.15883 | 0.0 | 0.86 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14898 | 0.14898 | 0.14898 | 0.0 | 0.81 Other | | 0.01452 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10675 ave 10675 max 10675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27601e+06 ave 1.27601e+06 max 1.27601e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276006 Ave neighs/atom = 638.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.41016540227, Press = 0.0243913877052318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 265000 -7490.0254 -7490.0254 -7556.7563 -7556.7563 258.25557 258.25557 113103.04 113103.04 454.3265 454.3265 266000 -7491.7258 -7491.7258 -7556.4105 -7556.4105 250.33678 250.33678 113181.41 113181.41 -76.91956 -76.91956 Loop time of 17.143 on 1 procs for 1000 steps with 2000 atoms Performance: 5.040 ns/day, 4.762 hours/ns, 58.333 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.909 | 16.909 | 16.909 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088962 | 0.088962 | 0.088962 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11062 | 0.11062 | 0.11062 | 0.0 | 0.65 Other | | 0.03483 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27718e+06 ave 1.27718e+06 max 1.27718e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277184 Ave neighs/atom = 638.592 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.408060641619, Press = 0.0385896687799623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 266000 -7491.7258 -7491.7258 -7556.4105 -7556.4105 250.33678 250.33678 113181.41 113181.41 -76.91956 -76.91956 267000 -7494.3158 -7494.3158 -7557.6791 -7557.6791 245.22255 245.22255 113178.11 113178.11 -285.00235 -285.00235 Loop time of 16.8458 on 1 procs for 1000 steps with 2000 atoms Performance: 5.129 ns/day, 4.679 hours/ns, 59.362 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.603 | 16.603 | 16.603 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059155 | 0.059155 | 0.059155 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14948 | 0.14948 | 0.14948 | 0.0 | 0.89 Other | | 0.03463 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10679 ave 10679 max 10679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27669e+06 ave 1.27669e+06 max 1.27669e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276692 Ave neighs/atom = 638.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.401977733302, Press = -0.0181611831475133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 267000 -7494.3158 -7494.3158 -7557.6791 -7557.6791 245.22255 245.22255 113178.11 113178.11 -285.00235 -285.00235 268000 -7490.1095 -7490.1095 -7556.393 -7556.393 256.52377 256.52377 113087.84 113087.84 681.2195 681.2195 Loop time of 13.4594 on 1 procs for 1000 steps with 2000 atoms Performance: 6.419 ns/day, 3.739 hours/ns, 74.298 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.177 | 13.177 | 13.177 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078046 | 0.078046 | 0.078046 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16951 | 0.16951 | 0.16951 | 0.0 | 1.26 Other | | 0.03454 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27625e+06 ave 1.27625e+06 max 1.27625e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276250 Ave neighs/atom = 638.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.394214938538, Press = 0.0586594320164774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 268000 -7490.1095 -7490.1095 -7556.393 -7556.393 256.52377 256.52377 113087.84 113087.84 681.2195 681.2195 269000 -7492.918 -7492.918 -7557.3106 -7557.3106 249.20613 249.20613 113197.15 113197.15 -381.48281 -381.48281 Loop time of 12.0746 on 1 procs for 1000 steps with 2000 atoms Performance: 7.156 ns/day, 3.354 hours/ns, 82.819 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.894 | 11.894 | 11.894 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076552 | 0.076552 | 0.076552 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.089755 | 0.089755 | 0.089755 | 0.0 | 0.74 Other | | 0.0141 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27761e+06 ave 1.27761e+06 max 1.27761e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277608 Ave neighs/atom = 638.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.388659338636, Press = 0.0203623840530361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 269000 -7492.918 -7492.918 -7557.3106 -7557.3106 249.20613 249.20613 113197.15 113197.15 -381.48281 -381.48281 270000 -7491.1485 -7491.1485 -7556.0043 -7556.0043 250.99853 250.99853 113190.03 113190.03 -140.58457 -140.58457 Loop time of 12.4759 on 1 procs for 1000 steps with 2000 atoms Performance: 6.925 ns/day, 3.466 hours/ns, 80.155 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.255 | 12.255 | 12.255 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076946 | 0.076946 | 0.076946 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10905 | 0.10905 | 0.10905 | 0.0 | 0.87 Other | | 0.03444 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10670 ave 10670 max 10670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27593e+06 ave 1.27593e+06 max 1.27593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275926 Ave neighs/atom = 637.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.384204133198, Press = -0.0468304850384014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 270000 -7491.1485 -7491.1485 -7556.0043 -7556.0043 250.99853 250.99853 113190.03 113190.03 -140.58457 -140.58457 271000 -7495.2719 -7495.2719 -7559.143 -7559.143 247.18793 247.18793 112989.12 112989.12 1106.7187 1106.7187 Loop time of 11.8423 on 1 procs for 1000 steps with 2000 atoms Performance: 7.296 ns/day, 3.290 hours/ns, 84.443 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.64 | 11.64 | 11.64 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05872 | 0.05872 | 0.05872 | 0.0 | 0.50 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12936 | 0.12936 | 0.12936 | 0.0 | 1.09 Other | | 0.0143 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10669 ave 10669 max 10669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27644e+06 ave 1.27644e+06 max 1.27644e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276438 Ave neighs/atom = 638.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.378039312752, Press = 0.0119250284485567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 271000 -7495.2719 -7495.2719 -7559.143 -7559.143 247.18793 247.18793 112989.12 112989.12 1106.7187 1106.7187 272000 -7489.9205 -7489.9205 -7557.4464 -7557.4464 261.3321 261.3321 113092.69 113092.69 487.07994 487.07994 Loop time of 17.6116 on 1 procs for 1000 steps with 2000 atoms Performance: 4.906 ns/day, 4.892 hours/ns, 56.781 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.357 | 17.357 | 17.357 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059189 | 0.059189 | 0.059189 | 0.0 | 0.34 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16024 | 0.16024 | 0.16024 | 0.0 | 0.91 Other | | 0.03502 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10678 ave 10678 max 10678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27846e+06 ave 1.27846e+06 max 1.27846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278462 Ave neighs/atom = 639.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.369659010757, Press = 0.0340190270284014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 272000 -7489.9205 -7489.9205 -7557.4464 -7557.4464 261.3321 261.3321 113092.69 113092.69 487.07994 487.07994 273000 -7491.6051 -7491.6051 -7557.1618 -7557.1618 253.71118 253.71118 113124.68 113124.68 305.35881 305.35881 Loop time of 20.6596 on 1 procs for 1000 steps with 2000 atoms Performance: 4.182 ns/day, 5.739 hours/ns, 48.404 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.241 | 20.241 | 20.241 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13919 | 0.13919 | 0.13919 | 0.0 | 0.67 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.26474 | 0.26474 | 0.26474 | 0.0 | 1.28 Other | | 0.01477 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10668 ave 10668 max 10668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27713e+06 ave 1.27713e+06 max 1.27713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277132 Ave neighs/atom = 638.566 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.376088717518, Press = 0.0224642224669359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 273000 -7491.6051 -7491.6051 -7557.1618 -7557.1618 253.71118 253.71118 113124.68 113124.68 305.35881 305.35881 274000 -7489.9255 -7489.9255 -7555.2288 -7555.2288 252.73064 252.73064 113191.02 113191.02 -135.92894 -135.92894 Loop time of 21.3063 on 1 procs for 1000 steps with 2000 atoms Performance: 4.055 ns/day, 5.918 hours/ns, 46.934 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.993 | 20.993 | 20.993 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10074 | 0.10074 | 0.10074 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1678 | 0.1678 | 0.1678 | 0.0 | 0.79 Other | | 0.04469 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27735e+06 ave 1.27735e+06 max 1.27735e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277354 Ave neighs/atom = 638.677 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.37764420526, Press = 0.02746423421514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 274000 -7489.9255 -7489.9255 -7555.2288 -7555.2288 252.73064 252.73064 113191.02 113191.02 -135.92894 -135.92894 275000 -7494.0821 -7494.0821 -7559.7742 -7559.7742 254.23499 254.23499 113221.26 113221.26 -633.41605 -633.41605 Loop time of 22.0044 on 1 procs for 1000 steps with 2000 atoms Performance: 3.926 ns/day, 6.112 hours/ns, 45.445 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.642 | 21.642 | 21.642 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16032 | 0.16032 | 0.16032 | 0.0 | 0.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16691 | 0.16691 | 0.16691 | 0.0 | 0.76 Other | | 0.03471 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10653 ave 10653 max 10653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27623e+06 ave 1.27623e+06 max 1.27623e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276226 Ave neighs/atom = 638.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.374198865145, Press = -0.0152921760835598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 275000 -7494.0821 -7494.0821 -7559.7742 -7559.7742 254.23499 254.23499 113221.26 113221.26 -633.41605 -633.41605 276000 -7489.9878 -7489.9878 -7555.2567 -7555.2567 252.59741 252.59741 113159.16 113159.16 96.766151 96.766151 Loop time of 20.8568 on 1 procs for 1000 steps with 2000 atoms Performance: 4.143 ns/day, 5.794 hours/ns, 47.946 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.596 | 20.596 | 20.596 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099421 | 0.099421 | 0.099421 | 0.0 | 0.48 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14657 | 0.14657 | 0.14657 | 0.0 | 0.70 Other | | 0.01462 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27628e+06 ave 1.27628e+06 max 1.27628e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276282 Ave neighs/atom = 638.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.366293398475, Press = -0.0252018935333813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 276000 -7489.9878 -7489.9878 -7555.2567 -7555.2567 252.59741 252.59741 113159.16 113159.16 96.766151 96.766151 277000 -7492.4013 -7492.4013 -7557.3046 -7557.3046 251.18256 251.18256 113193.96 113193.96 -269.86181 -269.86181 Loop time of 19.9894 on 1 procs for 1000 steps with 2000 atoms Performance: 4.322 ns/day, 5.553 hours/ns, 50.027 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.587 | 19.587 | 19.587 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079639 | 0.079639 | 0.079639 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30798 | 0.30798 | 0.30798 | 0.0 | 1.54 Other | | 0.01484 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10652 ave 10652 max 10652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27676e+06 ave 1.27676e+06 max 1.27676e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276758 Ave neighs/atom = 638.379 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.364492269691, Press = -0.012972942125326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 277000 -7492.4013 -7492.4013 -7557.3046 -7557.3046 251.18256 251.18256 113193.96 113193.96 -269.86181 -269.86181 278000 -7491.3199 -7491.3199 -7556.1545 -7556.1545 250.91666 250.91666 112962.75 112962.75 1556.4236 1556.4236 Loop time of 19.966 on 1 procs for 1000 steps with 2000 atoms Performance: 4.327 ns/day, 5.546 hours/ns, 50.085 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.683 | 19.683 | 19.683 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099855 | 0.099855 | 0.099855 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14866 | 0.14866 | 0.14866 | 0.0 | 0.74 Other | | 0.03471 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10648 ave 10648 max 10648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2763e+06 ave 1.2763e+06 max 1.2763e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276302 Ave neighs/atom = 638.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.363559367279, Press = -0.0164076495360643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 278000 -7491.3199 -7491.3199 -7556.1545 -7556.1545 250.91666 250.91666 112962.75 112962.75 1556.4236 1556.4236 279000 -7492.1022 -7492.1022 -7557.6163 -7557.6163 253.5464 253.5464 113072.25 113072.25 638.80892 638.80892 Loop time of 19.9265 on 1 procs for 1000 steps with 2000 atoms Performance: 4.336 ns/day, 5.535 hours/ns, 50.185 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.626 | 19.626 | 19.626 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079353 | 0.079353 | 0.079353 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18678 | 0.18678 | 0.18678 | 0.0 | 0.94 Other | | 0.03454 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10665 ave 10665 max 10665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2788e+06 ave 1.2788e+06 max 1.2788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278796 Ave neighs/atom = 639.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.367232333703, Press = 0.0601745866463756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 279000 -7492.1022 -7492.1022 -7557.6163 -7557.6163 253.5464 253.5464 113072.25 113072.25 638.80892 638.80892 280000 -7491.6746 -7491.6746 -7556.1981 -7556.1981 249.71262 249.71262 113220.95 113220.95 -401.89571 -401.89571 Loop time of 19.6857 on 1 procs for 1000 steps with 2000 atoms Performance: 4.389 ns/day, 5.468 hours/ns, 50.798 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.323 | 19.323 | 19.323 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12011 | 0.12011 | 0.12011 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18777 | 0.18777 | 0.18777 | 0.0 | 0.95 Other | | 0.05487 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10668 ave 10668 max 10668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27735e+06 ave 1.27735e+06 max 1.27735e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277352 Ave neighs/atom = 638.676 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.37043128598, Press = -0.015272035695284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 280000 -7491.6746 -7491.6746 -7556.1981 -7556.1981 249.71262 249.71262 113220.95 113220.95 -401.89571 -401.89571 281000 -7493.7815 -7493.7815 -7556.7486 -7556.7486 243.68898 243.68898 113150.14 113150.14 40.215753 40.215753 Loop time of 16.5884 on 1 procs for 1000 steps with 2000 atoms Performance: 5.208 ns/day, 4.608 hours/ns, 60.283 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.288 | 16.288 | 16.288 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079399 | 0.079399 | 0.079399 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16539 | 0.16539 | 0.16539 | 0.0 | 1.00 Other | | 0.05516 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10666 ave 10666 max 10666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27618e+06 ave 1.27618e+06 max 1.27618e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276178 Ave neighs/atom = 638.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.362427745654, Press = 0.0159783651901535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 281000 -7493.7815 -7493.7815 -7556.7486 -7556.7486 243.68898 243.68898 113150.14 113150.14 40.215753 40.215753 282000 -7489.7415 -7489.7415 -7557.3091 -7557.3091 261.49342 261.49342 113056.47 113056.47 816.75479 816.75479 Loop time of 17.696 on 1 procs for 1000 steps with 2000 atoms Performance: 4.882 ns/day, 4.916 hours/ns, 56.510 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.416 | 17.416 | 17.416 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17939 | 0.17939 | 0.17939 | 0.0 | 1.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086514 | 0.086514 | 0.086514 | 0.0 | 0.49 Other | | 0.01439 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10664 ave 10664 max 10664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27683e+06 ave 1.27683e+06 max 1.27683e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276834 Ave neighs/atom = 638.417 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.361668493356, Press = -0.0316421192995593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 282000 -7489.7415 -7489.7415 -7557.3091 -7557.3091 261.49342 261.49342 113056.47 113056.47 816.75479 816.75479 283000 -7492.2993 -7492.2993 -7557.3827 -7557.3827 251.87942 251.87942 113060.15 113060.15 702.70935 702.70935 Loop time of 18.0575 on 1 procs for 1000 steps with 2000 atoms Performance: 4.785 ns/day, 5.016 hours/ns, 55.379 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.856 | 17.856 | 17.856 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059263 | 0.059263 | 0.059263 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12717 | 0.12717 | 0.12717 | 0.0 | 0.70 Other | | 0.01463 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10657 ave 10657 max 10657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27776e+06 ave 1.27776e+06 max 1.27776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277758 Ave neighs/atom = 638.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.366949252861, Press = 0.0415664944571418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 283000 -7492.2993 -7492.2993 -7557.3827 -7557.3827 251.87942 251.87942 113060.15 113060.15 702.70935 702.70935 284000 -7487.2317 -7487.2317 -7553.2333 -7553.2333 255.43305 255.43305 113179.53 113179.53 211.05462 211.05462 Loop time of 16.9425 on 1 procs for 1000 steps with 2000 atoms Performance: 5.100 ns/day, 4.706 hours/ns, 59.023 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.582 | 16.582 | 16.582 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11963 | 0.11963 | 0.11963 | 0.0 | 0.71 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18617 | 0.18617 | 0.18617 | 0.0 | 1.10 Other | | 0.05464 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10671 ave 10671 max 10671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27747e+06 ave 1.27747e+06 max 1.27747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277472 Ave neighs/atom = 638.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.3707087966, Press = 0.0182082169294008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 284000 -7487.2317 -7487.2317 -7553.2333 -7553.2333 255.43305 255.43305 113179.53 113179.53 211.05462 211.05462 285000 -7492.9873 -7492.9873 -7556.6849 -7556.6849 246.51646 246.51646 113248.57 113248.57 -661.58304 -661.58304 Loop time of 16.463 on 1 procs for 1000 steps with 2000 atoms Performance: 5.248 ns/day, 4.573 hours/ns, 60.742 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.301 | 16.301 | 16.301 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059416 | 0.059416 | 0.059416 | 0.0 | 0.36 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.087635 | 0.087635 | 0.087635 | 0.0 | 0.53 Other | | 0.01459 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10665 ave 10665 max 10665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27665e+06 ave 1.27665e+06 max 1.27665e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276650 Ave neighs/atom = 638.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.373840632269, Press = -0.00403209770421287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 285000 -7492.9873 -7492.9873 -7556.6849 -7556.6849 246.51646 246.51646 113248.57 113248.57 -661.58304 -661.58304 286000 -7488.2274 -7488.2274 -7554.541 -7554.541 256.64024 256.64024 113123.7 113123.7 515.42084 515.42084 Loop time of 15.5393 on 1 procs for 1000 steps with 2000 atoms Performance: 5.560 ns/day, 4.316 hours/ns, 64.353 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.298 | 15.298 | 15.298 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099073 | 0.099073 | 0.099073 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.128 | 0.128 | 0.128 | 0.0 | 0.82 Other | | 0.01451 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27549e+06 ave 1.27549e+06 max 1.27549e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275490 Ave neighs/atom = 637.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.379403357573, Press = 0.00290745705402731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 286000 -7488.2274 -7488.2274 -7554.541 -7554.541 256.64024 256.64024 113123.7 113123.7 515.42084 515.42084 287000 -7491.8603 -7491.8603 -7557.0047 -7557.0047 252.11561 252.11561 113222.18 113222.18 -426.72197 -426.72197 Loop time of 14.412 on 1 procs for 1000 steps with 2000 atoms Performance: 5.995 ns/day, 4.003 hours/ns, 69.386 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.171 | 14.171 | 14.171 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098581 | 0.098581 | 0.098581 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10763 | 0.10763 | 0.10763 | 0.0 | 0.75 Other | | 0.03466 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10672 ave 10672 max 10672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27676e+06 ave 1.27676e+06 max 1.27676e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276758 Ave neighs/atom = 638.379 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.385629440836, Press = 0.0318346796268062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 287000 -7491.8603 -7491.8603 -7557.0047 -7557.0047 252.11561 252.11561 113222.18 113222.18 -426.72197 -426.72197 288000 -7488.8922 -7488.8922 -7554.3957 -7554.3957 253.50535 253.50535 113246.62 113246.62 -479.57219 -479.57219 Loop time of 13.285 on 1 procs for 1000 steps with 2000 atoms Performance: 6.504 ns/day, 3.690 hours/ns, 75.273 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.063 | 13.063 | 13.063 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059338 | 0.059338 | 0.059338 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14837 | 0.14837 | 0.14837 | 0.0 | 1.12 Other | | 0.01447 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10652 ave 10652 max 10652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27609e+06 ave 1.27609e+06 max 1.27609e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276088 Ave neighs/atom = 638.044 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.386400755198, Press = -0.059190322448916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 288000 -7488.8922 -7488.8922 -7554.3957 -7554.3957 253.50535 253.50535 113246.62 113246.62 -479.57219 -479.57219 289000 -7490.955 -7490.955 -7556.03 -7556.03 251.84702 251.84702 113161.13 113161.13 38.844722 38.844722 Loop time of 16.4978 on 1 procs for 1000 steps with 2000 atoms Performance: 5.237 ns/day, 4.583 hours/ns, 60.614 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.293 | 16.293 | 16.293 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060446 | 0.060446 | 0.060446 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12954 | 0.12954 | 0.12954 | 0.0 | 0.79 Other | | 0.0146 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27573e+06 ave 1.27573e+06 max 1.27573e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275730 Ave neighs/atom = 637.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.394790420057, Press = -0.00540661330045372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 289000 -7490.955 -7490.955 -7556.03 -7556.03 251.84702 251.84702 113161.13 113161.13 38.844722 38.844722 290000 -7490.1009 -7490.1009 -7555.0777 -7555.0777 251.46711 251.46711 113168.73 113168.73 102.24897 102.24897 Loop time of 19.2097 on 1 procs for 1000 steps with 2000 atoms Performance: 4.498 ns/day, 5.336 hours/ns, 52.057 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.903 | 18.903 | 18.903 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11961 | 0.11961 | 0.11961 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17174 | 0.17174 | 0.17174 | 0.0 | 0.89 Other | | 0.01501 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10677 ave 10677 max 10677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27686e+06 ave 1.27686e+06 max 1.27686e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276858 Ave neighs/atom = 638.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.39418986281, Press = 0.017547702878324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 290000 -7490.1009 -7490.1009 -7555.0777 -7555.0777 251.46711 251.46711 113168.73 113168.73 102.24897 102.24897 291000 -7492.3569 -7492.3569 -7556.5541 -7556.5541 248.44969 248.44969 113177.27 113177.27 -92.243293 -92.243293 Loop time of 17.0462 on 1 procs for 1000 steps with 2000 atoms Performance: 5.069 ns/day, 4.735 hours/ns, 58.664 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.651 | 16.651 | 16.651 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1291 | 0.1291 | 0.1291 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23087 | 0.23087 | 0.23087 | 0.0 | 1.35 Other | | 0.0347 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27656e+06 ave 1.27656e+06 max 1.27656e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276564 Ave neighs/atom = 638.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.397504840942, Press = -0.0504662114881329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 291000 -7492.3569 -7492.3569 -7556.5541 -7556.5541 248.44969 248.44969 113177.27 113177.27 -92.243293 -92.243293 292000 -7488.5806 -7488.5806 -7553.9518 -7553.9518 252.99328 252.99328 113145.26 113145.26 353.60704 353.60704 Loop time of 17.2142 on 1 procs for 1000 steps with 2000 atoms Performance: 5.019 ns/day, 4.782 hours/ns, 58.092 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.926 | 16.926 | 16.926 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13901 | 0.13901 | 0.13901 | 0.0 | 0.81 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13445 | 0.13445 | 0.13445 | 0.0 | 0.78 Other | | 0.01496 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27685e+06 ave 1.27685e+06 max 1.27685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276848 Ave neighs/atom = 638.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.404512275079, Press = 0.00149813340993186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 292000 -7488.5806 -7488.5806 -7553.9518 -7553.9518 252.99328 252.99328 113145.26 113145.26 353.60704 353.60704 293000 -7489.4662 -7489.4662 -7557.153 -7557.153 261.95487 261.95487 113250.38 113250.38 -648.69254 -648.69254 Loop time of 18.6198 on 1 procs for 1000 steps with 2000 atoms Performance: 4.640 ns/day, 5.172 hours/ns, 53.706 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.374 | 18.374 | 18.374 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079172 | 0.079172 | 0.079172 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15168 | 0.15168 | 0.15168 | 0.0 | 0.81 Other | | 0.01471 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27689e+06 ave 1.27689e+06 max 1.27689e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276892 Ave neighs/atom = 638.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.402639530338, Press = 0.00850216239035025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 293000 -7489.4662 -7489.4662 -7557.153 -7557.153 261.95487 261.95487 113250.38 113250.38 -648.69254 -648.69254 294000 -7492.5197 -7492.5197 -7559.0658 -7559.0658 257.54044 257.54044 113224.05 113224.05 -632.16923 -632.16923 Loop time of 21.4864 on 1 procs for 1000 steps with 2000 atoms Performance: 4.021 ns/day, 5.968 hours/ns, 46.541 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.176 | 21.176 | 21.176 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14227 | 0.14227 | 0.14227 | 0.0 | 0.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11263 | 0.11263 | 0.11263 | 0.0 | 0.52 Other | | 0.05498 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10648 ave 10648 max 10648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27606e+06 ave 1.27606e+06 max 1.27606e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276064 Ave neighs/atom = 638.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.401886823696, Press = 0.000768568349425459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 294000 -7492.5197 -7492.5197 -7559.0658 -7559.0658 257.54044 257.54044 113224.05 113224.05 -632.16923 -632.16923 295000 -7490.551 -7490.551 -7555.3376 -7555.3376 250.73078 250.73078 113076.28 113076.28 796.62879 796.62879 Loop time of 21.6165 on 1 procs for 1000 steps with 2000 atoms Performance: 3.997 ns/day, 6.005 hours/ns, 46.261 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.288 | 21.288 | 21.288 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16089 | 0.16089 | 0.16089 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13286 | 0.13286 | 0.13286 | 0.0 | 0.61 Other | | 0.03517 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27583e+06 ave 1.27583e+06 max 1.27583e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275834 Ave neighs/atom = 637.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.39666607609, Press = -0.0228385458555776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 295000 -7490.551 -7490.551 -7555.3376 -7555.3376 250.73078 250.73078 113076.28 113076.28 796.62879 796.62879 296000 -7493.8875 -7493.8875 -7558.8071 -7558.8071 251.24568 251.24568 113149.85 113149.85 -50.505299 -50.505299 Loop time of 19.4874 on 1 procs for 1000 steps with 2000 atoms Performance: 4.434 ns/day, 5.413 hours/ns, 51.315 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.22 | 19.22 | 19.22 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078758 | 0.078758 | 0.078758 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1537 | 0.1537 | 0.1537 | 0.0 | 0.79 Other | | 0.03527 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.277e+06 ave 1.277e+06 max 1.277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276996 Ave neighs/atom = 638.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.388668290906, Press = 0.0487388486514625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 296000 -7493.8875 -7493.8875 -7558.8071 -7558.8071 251.24568 251.24568 113149.85 113149.85 -50.505299 -50.505299 297000 -7492.557 -7492.557 -7557.4282 -7557.4282 251.05813 251.05813 113250.53 113250.53 -735.90433 -735.90433 Loop time of 25.0939 on 1 procs for 1000 steps with 2000 atoms Performance: 3.443 ns/day, 6.971 hours/ns, 39.850 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.691 | 24.691 | 24.691 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13432 | 0.13432 | 0.13432 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25299 | 0.25299 | 0.25299 | 0.0 | 1.01 Other | | 0.01523 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10664 ave 10664 max 10664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27675e+06 ave 1.27675e+06 max 1.27675e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276750 Ave neighs/atom = 638.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.386020174462, Press = -0.0401950046359931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 297000 -7492.557 -7492.557 -7557.4282 -7557.4282 251.05813 251.05813 113250.53 113250.53 -735.90433 -735.90433 298000 -7490.7533 -7490.7533 -7556.5816 -7556.5816 254.76239 254.76239 113101.62 113101.62 497.00069 497.00069 Loop time of 25.0403 on 1 procs for 1000 steps with 2000 atoms Performance: 3.450 ns/day, 6.956 hours/ns, 39.936 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.65 | 24.65 | 24.65 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081056 | 0.081056 | 0.081056 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27361 | 0.27361 | 0.27361 | 0.0 | 1.09 Other | | 0.03534 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10660 ave 10660 max 10660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27527e+06 ave 1.27527e+06 max 1.27527e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275274 Ave neighs/atom = 637.637 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.380087801127, Press = -0.0165083787367776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 298000 -7490.7533 -7490.7533 -7556.5816 -7556.5816 254.76239 254.76239 113101.62 113101.62 497.00069 497.00069 299000 -7491.4156 -7491.4156 -7556.9514 -7556.9514 253.63043 253.63043 113127.91 113127.91 251.3754 251.3754 Loop time of 24.5364 on 1 procs for 1000 steps with 2000 atoms Performance: 3.521 ns/day, 6.816 hours/ns, 40.756 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.035 | 24.035 | 24.035 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17158 | 0.17158 | 0.17158 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19426 | 0.19426 | 0.19426 | 0.0 | 0.79 Other | | 0.1354 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10668 ave 10668 max 10668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27706e+06 ave 1.27706e+06 max 1.27706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277060 Ave neighs/atom = 638.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.376459966325, Press = -0.0162526990240382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 299000 -7491.4156 -7491.4156 -7556.9514 -7556.9514 253.63043 253.63043 113127.91 113127.91 251.3754 251.3754 300000 -7490.8462 -7490.8462 -7557.3027 -7557.3027 257.1934 257.1934 113163.72 113163.72 -27.043972 -27.043972 Loop time of 23.3011 on 1 procs for 1000 steps with 2000 atoms Performance: 3.708 ns/day, 6.473 hours/ns, 42.916 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.91 | 22.91 | 22.91 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14136 | 0.14136 | 0.14136 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23401 | 0.23401 | 0.23401 | 0.0 | 1.00 Other | | 0.01526 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10671 ave 10671 max 10671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27722e+06 ave 1.27722e+06 max 1.27722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277216 Ave neighs/atom = 638.608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.368504695556, Press = 0.0345787316112379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 300000 -7490.8462 -7490.8462 -7557.3027 -7557.3027 257.1934 257.1934 113163.72 113163.72 -27.043972 -27.043972 301000 -7492.7743 -7492.7743 -7556.7494 -7556.7494 247.59056 247.59056 113177.42 113177.42 -133.15394 -133.15394 Loop time of 22.7266 on 1 procs for 1000 steps with 2000 atoms Performance: 3.802 ns/day, 6.313 hours/ns, 44.001 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.355 | 22.355 | 22.355 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10111 | 0.10111 | 0.10111 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23536 | 0.23536 | 0.23536 | 0.0 | 1.04 Other | | 0.03547 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10675 ave 10675 max 10675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27697e+06 ave 1.27697e+06 max 1.27697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276974 Ave neighs/atom = 638.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.367930973511, Press = 0.0151029113162509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 301000 -7492.7743 -7492.7743 -7556.7494 -7556.7494 247.59056 247.59056 113177.42 113177.42 -133.15394 -133.15394 302000 -7489.393 -7489.393 -7555.4296 -7555.4296 255.56851 255.56851 113166.89 113166.89 18.594352 18.594352 Loop time of 23.6551 on 1 procs for 1000 steps with 2000 atoms Performance: 3.652 ns/day, 6.571 hours/ns, 42.274 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.146 | 23.146 | 23.146 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15903 | 0.15903 | 0.15903 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29415 | 0.29415 | 0.29415 | 0.0 | 1.24 Other | | 0.05553 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10643 ave 10643 max 10643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27639e+06 ave 1.27639e+06 max 1.27639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276394 Ave neighs/atom = 638.197 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.364303569594, Press = -0.0447759653103989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 302000 -7489.393 -7489.393 -7555.4296 -7555.4296 255.56851 255.56851 113166.89 113166.89 18.594352 18.594352 303000 -7494.5516 -7494.5516 -7560.0664 -7560.0664 253.54889 253.54889 113095.6 113095.6 302.12765 302.12765 Loop time of 23.3917 on 1 procs for 1000 steps with 2000 atoms Performance: 3.694 ns/day, 6.498 hours/ns, 42.750 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.962 | 22.962 | 22.962 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17082 | 0.17082 | 0.17082 | 0.0 | 0.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22367 | 0.22367 | 0.22367 | 0.0 | 0.96 Other | | 0.03517 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27654e+06 ave 1.27654e+06 max 1.27654e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276538 Ave neighs/atom = 638.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.362542055113, Press = 0.0470862994269548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 303000 -7494.5516 -7494.5516 -7560.0664 -7560.0664 253.54889 253.54889 113095.6 113095.6 302.12765 302.12765 304000 -7491.1645 -7491.1645 -7557.253 -7557.253 255.76947 255.76947 113226.39 113226.39 -548.90245 -548.90245 Loop time of 23.9363 on 1 procs for 1000 steps with 2000 atoms Performance: 3.610 ns/day, 6.649 hours/ns, 41.778 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.434 | 23.434 | 23.434 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23324 | 0.23324 | 0.23324 | 0.0 | 0.97 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23399 | 0.23399 | 0.23399 | 0.0 | 0.98 Other | | 0.03525 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10668 ave 10668 max 10668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27722e+06 ave 1.27722e+06 max 1.27722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277222 Ave neighs/atom = 638.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.353036409802, Press = 0.0221192396764095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 304000 -7491.1645 -7491.1645 -7557.253 -7557.253 255.76947 255.76947 113226.39 113226.39 -548.90245 -548.90245 305000 -7494.189 -7494.189 -7558.5361 -7558.5361 249.02973 249.02973 113124.96 113124.96 169.86603 169.86603 Loop time of 24.7776 on 1 procs for 1000 steps with 2000 atoms Performance: 3.487 ns/day, 6.883 hours/ns, 40.359 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.424 | 24.424 | 24.424 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10198 | 0.10198 | 0.10198 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19601 | 0.19601 | 0.19601 | 0.0 | 0.79 Other | | 0.05541 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.276e+06 ave 1.276e+06 max 1.276e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275998 Ave neighs/atom = 637.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 113165.378187725 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0