# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.6149601638317113*${_u_distance} variable latticeconst_converted equal 3.6149601638317113*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61496016383171 Lattice spacing in x,y,z = 3.61496 3.61496 3.61496 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1496 36.1496 36.1496) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000459909 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_CuTa__MO_950828638160_000 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47240.071628179 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47240.071628179/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47240.071628179/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47240.071628179/(1*1*${_u_distance}) variable V0_metal equal 47240.071628179/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47240.071628179*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47240.071628179 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14018.785 -14018.785 -14159.98 -14159.98 273.15 273.15 47240.072 47240.072 3192.4694 3192.4694 1000 -13858.702 -13858.702 -14003.829 -14003.829 280.75955 280.75955 48577.518 48577.518 -3756.2128 -3756.2128 Loop time of 24.9714 on 1 procs for 1000 steps with 4000 atoms Performance: 3.460 ns/day, 6.936 hours/ns, 40.046 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.575 | 24.575 | 24.575 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07296 | 0.07296 | 0.07296 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30174 | 0.30174 | 0.30174 | 0.0 | 1.21 Other | | 0.02121 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13858.702 -13858.702 -14003.829 -14003.829 280.75955 280.75955 48577.518 48577.518 -3756.2128 -3756.2128 2000 -13874.811 -13874.811 -14012.452 -14012.452 266.27702 266.27702 48353.766 48353.766 471.84087 471.84087 Loop time of 22.9022 on 1 procs for 1000 steps with 4000 atoms Performance: 3.773 ns/day, 6.362 hours/ns, 43.664 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.622 | 22.622 | 22.622 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053513 | 0.053513 | 0.053513 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.20462 | 0.20462 | 0.20462 | 0.0 | 0.89 Other | | 0.02151 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805002 ave 805002 max 805002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805002 Ave neighs/atom = 201.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13874.811 -13874.811 -14012.452 -14012.452 266.27702 266.27702 48353.766 48353.766 471.84087 471.84087 3000 -13865.769 -13865.769 -14007.877 -14007.877 274.91794 274.91794 48441.98 48441.98 -966.59251 -966.59251 Loop time of 20.6219 on 1 procs for 1000 steps with 4000 atoms Performance: 4.190 ns/day, 5.728 hours/ns, 48.492 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.266 | 20.266 | 20.266 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11277 | 0.11277 | 0.11277 | 0.0 | 0.55 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.20222 | 0.20222 | 0.20222 | 0.0 | 0.98 Other | | 0.04125 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807322 ave 807322 max 807322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807322 Ave neighs/atom = 201.831 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13865.769 -13865.769 -14007.877 -14007.877 274.91794 274.91794 48441.98 48441.98 -966.59251 -966.59251 4000 -13870.653 -13870.653 -14010.984 -14010.984 271.4796 271.4796 48447.738 48447.738 -1711.7491 -1711.7491 Loop time of 20.642 on 1 procs for 1000 steps with 4000 atoms Performance: 4.186 ns/day, 5.734 hours/ns, 48.445 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.325 | 20.325 | 20.325 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053186 | 0.053186 | 0.053186 | 0.0 | 0.26 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.24205 | 0.24205 | 0.24205 | 0.0 | 1.17 Other | | 0.02143 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806276 ave 806276 max 806276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806276 Ave neighs/atom = 201.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13870.653 -13870.653 -14010.984 -14010.984 271.4796 271.4796 48447.738 48447.738 -1711.7491 -1711.7491 5000 -13866.681 -13866.681 -14008.566 -14008.566 274.48674 274.48674 48392.937 48392.937 380.09475 380.09475 Loop time of 26.6074 on 1 procs for 1000 steps with 4000 atoms Performance: 3.247 ns/day, 7.391 hours/ns, 37.583 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.219 | 26.219 | 26.219 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08616 | 0.08616 | 0.08616 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26152 | 0.26152 | 0.26152 | 0.0 | 0.98 Other | | 0.0411 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806200 ave 806200 max 806200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806200 Ave neighs/atom = 201.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 275.032982915372, Press = 201.201258667577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13866.681 -13866.681 -14008.566 -14008.566 274.48674 274.48674 48392.937 48392.937 380.09475 380.09475 6000 -13871.133 -13871.133 -14008.228 -14008.228 265.21842 265.21842 48354.689 48354.689 1354.2279 1354.2279 Loop time of 33.8565 on 1 procs for 1000 steps with 4000 atoms Performance: 2.552 ns/day, 9.405 hours/ns, 29.536 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.352 | 33.352 | 33.352 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17518 | 0.17518 | 0.17518 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28789 | 0.28789 | 0.28789 | 0.0 | 0.85 Other | | 0.04133 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806802 ave 806802 max 806802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806802 Ave neighs/atom = 201.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.981435596685, Press = 10.5760134496609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13871.133 -13871.133 -14008.228 -14008.228 265.21842 265.21842 48354.689 48354.689 1354.2279 1354.2279 7000 -13865.578 -13865.578 -14008.613 -14008.613 276.71095 276.71095 48474.625 48474.625 -1884.0822 -1884.0822 Loop time of 33.7609 on 1 procs for 1000 steps with 4000 atoms Performance: 2.559 ns/day, 9.378 hours/ns, 29.620 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.279 | 33.279 | 33.279 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11276 | 0.11276 | 0.11276 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32782 | 0.32782 | 0.32782 | 0.0 | 0.97 Other | | 0.0414 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807082 ave 807082 max 807082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807082 Ave neighs/atom = 201.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.262784879264, Press = 6.37109066141133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13865.578 -13865.578 -14008.613 -14008.613 276.71095 276.71095 48474.625 48474.625 -1884.0822 -1884.0822 8000 -13872.596 -13872.596 -14009.919 -14009.919 265.65945 265.65945 48380.703 48380.703 375.56441 375.56441 Loop time of 33.7125 on 1 procs for 1000 steps with 4000 atoms Performance: 2.563 ns/day, 9.365 hours/ns, 29.663 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.121 | 33.121 | 33.121 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15252 | 0.15252 | 0.15252 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39812 | 0.39812 | 0.39812 | 0.0 | 1.18 Other | | 0.0412 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806142 ave 806142 max 806142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806142 Ave neighs/atom = 201.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.105992279845, Press = -9.84379889139587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13872.596 -13872.596 -14009.919 -14009.919 265.65945 265.65945 48380.703 48380.703 375.56441 375.56441 9000 -13866.604 -13866.604 -14009.775 -14009.775 276.97386 276.97386 48416.538 48416.538 -480.39403 -480.39403 Loop time of 32.4233 on 1 procs for 1000 steps with 4000 atoms Performance: 2.665 ns/day, 9.006 hours/ns, 30.842 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.96 | 31.96 | 31.96 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1533 | 0.1533 | 0.1533 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2684 | 0.2684 | 0.2684 | 0.0 | 0.83 Other | | 0.04129 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806964 ave 806964 max 806964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806964 Ave neighs/atom = 201.741 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.097118754446, Press = -7.32032585606027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13866.604 -13866.604 -14009.775 -14009.775 276.97386 276.97386 48416.538 48416.538 -480.39403 -480.39403 10000 -13873.07 -13873.07 -14011.501 -14011.501 267.80465 267.80465 48366.439 48366.439 304.47621 304.47621 Loop time of 32.3239 on 1 procs for 1000 steps with 4000 atoms Performance: 2.673 ns/day, 8.979 hours/ns, 30.937 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.863 | 31.863 | 31.863 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1532 | 0.1532 | 0.1532 | 0.0 | 0.47 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.28671 | 0.28671 | 0.28671 | 0.0 | 0.89 Other | | 0.02139 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806534 ave 806534 max 806534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806534 Ave neighs/atom = 201.633 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.141591480098, Press = -1.86839489902324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13873.07 -13873.07 -14011.501 -14011.501 267.80465 267.80465 48366.439 48366.439 304.47621 304.47621 11000 -13868.247 -13868.247 -14009.525 -14009.525 273.31158 273.31158 48412.681 48412.681 -367.78666 -367.78666 Loop time of 32.4893 on 1 procs for 1000 steps with 4000 atoms Performance: 2.659 ns/day, 9.025 hours/ns, 30.779 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.945 | 31.945 | 31.945 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13286 | 0.13286 | 0.13286 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38935 | 0.38935 | 0.38935 | 0.0 | 1.20 Other | | 0.02161 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806948 ave 806948 max 806948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806948 Ave neighs/atom = 201.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.932984951691, Press = 10.1126710549459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13868.247 -13868.247 -14009.525 -14009.525 273.31158 273.31158 48412.681 48412.681 -367.78666 -367.78666 12000 -13871.946 -13871.946 -14012.755 -14012.755 272.40593 272.40593 48426.284 48426.284 -1357.7824 -1357.7824 Loop time of 32.2725 on 1 procs for 1000 steps with 4000 atoms Performance: 2.677 ns/day, 8.965 hours/ns, 30.986 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.721 | 31.721 | 31.721 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16251 | 0.16251 | 0.16251 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34722 | 0.34722 | 0.34722 | 0.0 | 1.08 Other | | 0.04141 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806620 ave 806620 max 806620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806620 Ave neighs/atom = 201.655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.767551170641, Press = -4.64970299902937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13871.946 -13871.946 -14012.755 -14012.755 272.40593 272.40593 48426.284 48426.284 -1357.7824 -1357.7824 13000 -13867.396 -13867.396 -14009.9 -14009.9 275.68459 275.68459 48384.055 48384.055 223.18636 223.18636 Loop time of 32.3508 on 1 procs for 1000 steps with 4000 atoms Performance: 2.671 ns/day, 8.986 hours/ns, 30.911 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.768 | 31.768 | 31.768 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11317 | 0.11317 | 0.11317 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42788 | 0.42788 | 0.42788 | 0.0 | 1.32 Other | | 0.04158 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806248 ave 806248 max 806248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806248 Ave neighs/atom = 201.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.738587361554, Press = 9.8044465520514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13867.396 -13867.396 -14009.9 -14009.9 275.68459 275.68459 48384.055 48384.055 223.18636 223.18636 14000 -13868.55 -13868.55 -14008.875 -14008.875 271.46765 271.46765 48399.018 48399.018 202.10696 202.10696 Loop time of 32.3567 on 1 procs for 1000 steps with 4000 atoms Performance: 2.670 ns/day, 8.988 hours/ns, 30.905 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.845 | 31.845 | 31.845 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072768 | 0.072768 | 0.072768 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3779 | 0.3779 | 0.3779 | 0.0 | 1.17 Other | | 0.06136 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806826 ave 806826 max 806826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806826 Ave neighs/atom = 201.707 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.6584314257, Press = -0.100312040586233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13868.55 -13868.55 -14008.875 -14008.875 271.46765 271.46765 48399.018 48399.018 202.10696 202.10696 15000 -13868.822 -13868.822 -14011.26 -14011.26 275.55643 275.55643 48394.185 48394.185 -134.69845 -134.69845 Loop time of 38.935 on 1 procs for 1000 steps with 4000 atoms Performance: 2.219 ns/day, 10.815 hours/ns, 25.684 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.311 | 38.311 | 38.311 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17323 | 0.17323 | 0.17323 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42926 | 0.42926 | 0.42926 | 0.0 | 1.10 Other | | 0.02153 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807036 ave 807036 max 807036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807036 Ave neighs/atom = 201.759 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.718332995831, Press = 0.133127599174007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13868.822 -13868.822 -14011.26 -14011.26 275.55643 275.55643 48394.185 48394.185 -134.69845 -134.69845 16000 -13869.437 -13869.437 -14008.54 -14008.54 269.10353 269.10353 48430.519 48430.519 -760.61768 -760.61768 Loop time of 41.1304 on 1 procs for 1000 steps with 4000 atoms Performance: 2.101 ns/day, 11.425 hours/ns, 24.313 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.291 | 40.291 | 40.291 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21554 | 0.21554 | 0.21554 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54249 | 0.54249 | 0.54249 | 0.0 | 1.32 Other | | 0.08157 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806738 ave 806738 max 806738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806738 Ave neighs/atom = 201.685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.550511791936, Press = 0.659284852313506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13869.437 -13869.437 -14008.54 -14008.54 269.10353 269.10353 48430.519 48430.519 -760.61768 -760.61768 17000 -13868.227 -13868.227 -14009.237 -14009.237 272.79448 272.79448 48408.104 48408.104 -313.09764 -313.09764 Loop time of 45.755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.888 ns/day, 12.710 hours/ns, 21.856 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.065 | 45.065 | 45.065 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13312 | 0.13312 | 0.13312 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.53586 | 0.53586 | 0.53586 | 0.0 | 1.17 Other | | 0.02139 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806264 ave 806264 max 806264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806264 Ave neighs/atom = 201.566 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.668055833056, Press = -1.84859644964592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13868.227 -13868.227 -14009.237 -14009.237 272.79448 272.79448 48408.104 48408.104 -313.09764 -313.09764 18000 -13868.401 -13868.401 -14010.771 -14010.771 275.4232 275.4232 48429.194 48429.194 -1216.1903 -1216.1903 Loop time of 45.3079 on 1 procs for 1000 steps with 4000 atoms Performance: 1.907 ns/day, 12.586 hours/ns, 22.071 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.518 | 44.518 | 44.518 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093697 | 0.093697 | 0.093697 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.6369 | 0.6369 | 0.6369 | 0.0 | 1.41 Other | | 0.05886 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806512 ave 806512 max 806512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806512 Ave neighs/atom = 201.628 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.654907366737, Press = -3.18289941550592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13868.401 -13868.401 -14010.771 -14010.771 275.4232 275.4232 48429.194 48429.194 -1216.1903 -1216.1903 19000 -13867.838 -13867.838 -14009.978 -14009.978 274.98104 274.98104 48319.804 48319.804 1904.4224 1904.4224 Loop time of 43.0384 on 1 procs for 1000 steps with 4000 atoms Performance: 2.008 ns/day, 11.955 hours/ns, 23.235 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.248 | 42.248 | 42.248 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19343 | 0.19343 | 0.19343 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.536 | 0.536 | 0.536 | 0.0 | 1.25 Other | | 0.06136 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806232 ave 806232 max 806232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806232 Ave neighs/atom = 201.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.728662742622, Press = 3.16318221641213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13867.838 -13867.838 -14009.978 -14009.978 274.98104 274.98104 48319.804 48319.804 1904.4224 1904.4224 20000 -13866.855 -13866.855 -14007.902 -14007.902 272.86476 272.86476 48459.92 48459.92 -1634.1681 -1634.1681 Loop time of 37.4121 on 1 procs for 1000 steps with 4000 atoms Performance: 2.309 ns/day, 10.392 hours/ns, 26.729 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.792 | 36.792 | 36.792 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13322 | 0.13322 | 0.13322 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4449 | 0.4449 | 0.4449 | 0.0 | 1.19 Other | | 0.0415 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807286 ave 807286 max 807286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807286 Ave neighs/atom = 201.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.679426505713, Press = -1.42058018599543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13866.855 -13866.855 -14007.902 -14007.902 272.86476 272.86476 48459.92 48459.92 -1634.1681 -1634.1681 21000 -13869.7 -13869.7 -14009.762 -14009.762 270.95963 270.95963 48394.029 48394.029 17.008766 17.008766 Loop time of 39.3126 on 1 procs for 1000 steps with 4000 atoms Performance: 2.198 ns/day, 10.920 hours/ns, 25.437 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.73 | 38.73 | 38.73 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12654 | 0.12654 | 0.12654 | 0.0 | 0.32 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.00 Modify | 0.39437 | 0.39437 | 0.39437 | 0.0 | 1.00 Other | | 0.06123 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806230 ave 806230 max 806230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806230 Ave neighs/atom = 201.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.647373610884, Press = 1.73045084750327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13869.7 -13869.7 -14009.762 -14009.762 270.95963 270.95963 48394.029 48394.029 17.008766 17.008766 22000 -13869.625 -13869.625 -14008.988 -14008.988 269.60664 269.60664 48431.336 48431.336 -845.61545 -845.61545 Loop time of 38.1039 on 1 procs for 1000 steps with 4000 atoms Performance: 2.267 ns/day, 10.584 hours/ns, 26.244 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.474 | 37.474 | 37.474 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1635 | 0.1635 | 0.1635 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4051 | 0.4051 | 0.4051 | 0.0 | 1.06 Other | | 0.06147 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806764 ave 806764 max 806764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806764 Ave neighs/atom = 201.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.556539173654, Press = -2.30077665804404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13869.625 -13869.625 -14008.988 -14008.988 269.60664 269.60664 48431.336 48431.336 -845.61545 -845.61545 23000 -13870.312 -13870.312 -14012.248 -14012.248 274.58645 274.58645 48427.912 48427.912 -1398.2955 -1398.2955 Loop time of 36.195 on 1 procs for 1000 steps with 4000 atoms Performance: 2.387 ns/day, 10.054 hours/ns, 27.628 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.671 | 35.671 | 35.671 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17402 | 0.17402 | 0.17402 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32821 | 0.32821 | 0.32821 | 0.0 | 0.91 Other | | 0.02148 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806516 ave 806516 max 806516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806516 Ave neighs/atom = 201.629 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.607892826698, Press = 0.358437217197557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13870.312 -13870.312 -14012.248 -14012.248 274.58645 274.58645 48427.912 48427.912 -1398.2955 -1398.2955 24000 -13867.793 -13867.793 -14009.512 -14009.512 274.16453 274.16453 48394.992 48394.992 -58.054732 -58.054732 Loop time of 33.1663 on 1 procs for 1000 steps with 4000 atoms Performance: 2.605 ns/day, 9.213 hours/ns, 30.151 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.647 | 32.647 | 32.647 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13306 | 0.13306 | 0.13306 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34546 | 0.34546 | 0.34546 | 0.0 | 1.04 Other | | 0.04125 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806224 ave 806224 max 806224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806224 Ave neighs/atom = 201.556 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.687398592017, Press = 2.09324413979902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13867.793 -13867.793 -14009.512 -14009.512 274.16453 274.16453 48394.992 48394.992 -58.054732 -58.054732 25000 -13872.866 -13872.866 -14011.143 -14011.143 267.50671 267.50671 48339.537 48339.537 1004.5621 1004.5621 Loop time of 32.6184 on 1 procs for 1000 steps with 4000 atoms Performance: 2.649 ns/day, 9.061 hours/ns, 30.658 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.107 | 32.107 | 32.107 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15343 | 0.15343 | 0.15343 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3362 | 0.3362 | 0.3362 | 0.0 | 1.03 Other | | 0.02141 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806774 ave 806774 max 806774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806774 Ave neighs/atom = 201.694 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.723706874404, Press = 0.264358332030624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13872.866 -13872.866 -14011.143 -14011.143 267.50671 267.50671 48339.537 48339.537 1004.5621 1004.5621 26000 -13868.822 -13868.822 -14009.879 -14009.879 272.88432 272.88432 48467.741 48467.741 -2210.8752 -2210.8752 Loop time of 29.8167 on 1 procs for 1000 steps with 4000 atoms Performance: 2.898 ns/day, 8.282 hours/ns, 33.538 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.367 | 29.367 | 29.367 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093275 | 0.093275 | 0.093275 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29456 | 0.29456 | 0.29456 | 0.0 | 0.99 Other | | 0.0615 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807200 ave 807200 max 807200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807200 Ave neighs/atom = 201.8 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.716822871244, Press = 0.995609636095241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13868.822 -13868.822 -14009.879 -14009.879 272.88432 272.88432 48467.741 48467.741 -2210.8752 -2210.8752 27000 -13871.679 -13871.679 -14011.325 -14011.325 270.1549 270.1549 48307.598 48307.598 1787.0012 1787.0012 Loop time of 26.466 on 1 procs for 1000 steps with 4000 atoms Performance: 3.265 ns/day, 7.352 hours/ns, 37.784 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.028 | 26.028 | 26.028 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073853 | 0.073853 | 0.073853 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32248 | 0.32248 | 0.32248 | 0.0 | 1.22 Other | | 0.0416 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805796 ave 805796 max 805796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805796 Ave neighs/atom = 201.449 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.733987151039, Press = -1.14826396848715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13871.679 -13871.679 -14011.325 -14011.325 270.1549 270.1549 48307.598 48307.598 1787.0012 1787.0012 28000 -13866.029 -13866.029 -14008.208 -14008.208 275.05625 275.05625 48387.888 48387.888 402.28812 402.28812 Loop time of 28.5836 on 1 procs for 1000 steps with 4000 atoms Performance: 3.023 ns/day, 7.940 hours/ns, 34.985 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.173 | 28.173 | 28.173 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093867 | 0.093867 | 0.093867 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27564 | 0.27564 | 0.27564 | 0.0 | 0.96 Other | | 0.04142 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807532 ave 807532 max 807532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807532 Ave neighs/atom = 201.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.735371149142, Press = -0.332803757424736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13866.029 -13866.029 -14008.208 -14008.208 275.05625 275.05625 48387.888 48387.888 402.28812 402.28812 29000 -13871.288 -13871.288 -14011.798 -14011.798 271.82679 271.82679 48400.439 48400.439 -556.51856 -556.51856 Loop time of 27.7671 on 1 procs for 1000 steps with 4000 atoms Performance: 3.112 ns/day, 7.713 hours/ns, 36.014 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.368 | 27.368 | 27.368 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093166 | 0.093166 | 0.093166 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2845 | 0.2845 | 0.2845 | 0.0 | 1.02 Other | | 0.02143 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806878 ave 806878 max 806878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806878 Ave neighs/atom = 201.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.719381830683, Press = 1.89018660631701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13871.288 -13871.288 -14011.798 -14011.798 271.82679 271.82679 48400.439 48400.439 -556.51856 -556.51856 30000 -13868.79 -13868.79 -14009.617 -14009.617 272.44081 272.44081 48438.201 48438.201 -1040.1141 -1040.1141 Loop time of 32.0798 on 1 procs for 1000 steps with 4000 atoms Performance: 2.693 ns/day, 8.911 hours/ns, 31.172 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.607 | 31.607 | 31.607 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17235 | 0.17235 | 0.17235 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27925 | 0.27925 | 0.27925 | 0.0 | 0.87 Other | | 0.02103 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806274 ave 806274 max 806274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806274 Ave neighs/atom = 201.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.750444227733, Press = 0.574614035007052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13868.79 -13868.79 -14009.617 -14009.617 272.44081 272.44081 48438.201 48438.201 -1040.1141 -1040.1141 31000 -13869.315 -13869.315 -14011.239 -14011.239 274.56234 274.56234 48368.894 48368.894 367.91645 367.91645 Loop time of 31.812 on 1 procs for 1000 steps with 4000 atoms Performance: 2.716 ns/day, 8.837 hours/ns, 31.435 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.356 | 31.356 | 31.356 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092487 | 0.092487 | 0.092487 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34209 | 0.34209 | 0.34209 | 0.0 | 1.08 Other | | 0.02111 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806336 ave 806336 max 806336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806336 Ave neighs/atom = 201.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.753192316478, Press = -2.04383874220446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13869.315 -13869.315 -14011.239 -14011.239 274.56234 274.56234 48368.894 48368.894 367.91645 367.91645 32000 -13864.855 -13864.855 -14009.555 -14009.555 279.9318 279.9318 48414.366 48414.366 -532.78966 -532.78966 Loop time of 32.068 on 1 procs for 1000 steps with 4000 atoms Performance: 2.694 ns/day, 8.908 hours/ns, 31.184 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.562 | 31.562 | 31.562 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09257 | 0.09257 | 0.09257 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35247 | 0.35247 | 0.35247 | 0.0 | 1.10 Other | | 0.06119 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806652 ave 806652 max 806652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806652 Ave neighs/atom = 201.663 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.801224660239, Press = 0.30582485689387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13864.855 -13864.855 -14009.555 -14009.555 279.9318 279.9318 48414.366 48414.366 -532.78966 -532.78966 33000 -13872.622 -13872.622 -14011.896 -14011.896 269.4346 269.4346 48387.039 48387.039 -146.93421 -146.93421 Loop time of 32.0591 on 1 procs for 1000 steps with 4000 atoms Performance: 2.695 ns/day, 8.905 hours/ns, 31.192 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.533 | 31.533 | 31.533 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16263 | 0.16263 | 0.16263 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3218 | 0.3218 | 0.3218 | 0.0 | 1.00 Other | | 0.04116 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806472 ave 806472 max 806472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806472 Ave neighs/atom = 201.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.77996562403, Press = 0.252694957207295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13872.622 -13872.622 -14011.896 -14011.896 269.4346 269.4346 48387.039 48387.039 -146.93421 -146.93421 34000 -13867.513 -13867.513 -14008.266 -14008.266 272.29469 272.29469 48399.687 48399.687 74.016505 74.016505 Loop time of 31.9072 on 1 procs for 1000 steps with 4000 atoms Performance: 2.708 ns/day, 8.863 hours/ns, 31.341 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.421 | 31.421 | 31.421 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13264 | 0.13264 | 0.13264 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33218 | 0.33218 | 0.33218 | 0.0 | 1.04 Other | | 0.02096 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806854 ave 806854 max 806854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806854 Ave neighs/atom = 201.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.752754735652, Press = 1.21962997218598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13867.513 -13867.513 -14008.266 -14008.266 272.29469 272.29469 48399.687 48399.687 74.016505 74.016505 35000 -13870.293 -13870.293 -14011.538 -14011.538 273.24895 273.24895 48428.192 48428.192 -1433.5966 -1433.5966 Loop time of 31.4759 on 1 procs for 1000 steps with 4000 atoms Performance: 2.745 ns/day, 8.743 hours/ns, 31.770 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.929 | 30.929 | 30.929 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072624 | 0.072624 | 0.072624 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3927 | 0.3927 | 0.3927 | 0.0 | 1.25 Other | | 0.08106 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806664 ave 806664 max 806664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806664 Ave neighs/atom = 201.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.733839483411, Press = -0.636986697964858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13870.293 -13870.293 -14011.538 -14011.538 273.24895 273.24895 48428.192 48428.192 -1433.5966 -1433.5966 36000 -13866.489 -13866.489 -14009.452 -14009.452 276.57223 276.57223 48376.867 48376.867 583.76031 583.76031 Loop time of 24.1335 on 1 procs for 1000 steps with 4000 atoms Performance: 3.580 ns/day, 6.704 hours/ns, 41.436 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.769 | 23.769 | 23.769 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092204 | 0.092204 | 0.092204 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25165 | 0.25165 | 0.25165 | 0.0 | 1.04 Other | | 0.02097 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806462 ave 806462 max 806462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806462 Ave neighs/atom = 201.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.748708366103, Press = 0.128976942855142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13866.489 -13866.489 -14009.452 -14009.452 276.57223 276.57223 48376.867 48376.867 583.76031 583.76031 37000 -13871.646 -13871.646 -14009.981 -14009.981 267.61884 267.61884 48392.009 48392.009 -180.07409 -180.07409 Loop time of 25.4718 on 1 procs for 1000 steps with 4000 atoms Performance: 3.392 ns/day, 7.076 hours/ns, 39.259 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.135 | 25.135 | 25.135 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072322 | 0.072322 | 0.072322 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22214 | 0.22214 | 0.22214 | 0.0 | 0.87 Other | | 0.04224 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806948 ave 806948 max 806948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806948 Ave neighs/atom = 201.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.746196294999, Press = 0.608591233266379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13871.646 -13871.646 -14009.981 -14009.981 267.61884 267.61884 48392.009 48392.009 -180.07409 -180.07409 38000 -13867.915 -13867.915 -14010.17 -14010.17 275.20186 275.20186 48323.601 48323.601 1895.5018 1895.5018 Loop time of 26.2564 on 1 procs for 1000 steps with 4000 atoms Performance: 3.291 ns/day, 7.293 hours/ns, 38.086 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.83 | 25.83 | 25.83 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072565 | 0.072565 | 0.072565 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31318 | 0.31318 | 0.31318 | 0.0 | 1.19 Other | | 0.04057 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806620 ave 806620 max 806620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806620 Ave neighs/atom = 201.655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.793995704373, Press = -0.570759592027486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13867.915 -13867.915 -14010.17 -14010.17 275.20186 275.20186 48323.601 48323.601 1895.5018 1895.5018 39000 -13868.137 -13868.137 -14009.758 -14009.758 273.97645 273.97645 48420.752 48420.752 -657.89327 -657.89327 Loop time of 31.6824 on 1 procs for 1000 steps with 4000 atoms Performance: 2.727 ns/day, 8.801 hours/ns, 31.563 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.147 | 31.147 | 31.147 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1337 | 0.1337 | 0.1337 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38098 | 0.38098 | 0.38098 | 0.0 | 1.20 Other | | 0.02107 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807670 ave 807670 max 807670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807670 Ave neighs/atom = 201.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.829788935651, Press = 1.48113850692573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13868.137 -13868.137 -14009.758 -14009.758 273.97645 273.97645 48420.752 48420.752 -657.89327 -657.89327 40000 -13868.808 -13868.808 -14011.119 -14011.119 275.30979 275.30979 48355.969 48355.969 823.51412 823.51412 Loop time of 31.9603 on 1 procs for 1000 steps with 4000 atoms Performance: 2.703 ns/day, 8.878 hours/ns, 31.289 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.567 | 31.567 | 31.567 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11167 | 0.11167 | 0.11167 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26098 | 0.26098 | 0.26098 | 0.0 | 0.82 Other | | 0.02105 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806686 ave 806686 max 806686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806686 Ave neighs/atom = 201.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.829602851996, Press = 0.416370756603105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13868.808 -13868.808 -14011.119 -14011.119 275.30979 275.30979 48355.969 48355.969 823.51412 823.51412 41000 -13865.541 -13865.541 -14009.41 -14009.41 278.32492 278.32492 48329.186 48329.186 2038.375 2038.375 Loop time of 31.9069 on 1 procs for 1000 steps with 4000 atoms Performance: 2.708 ns/day, 8.863 hours/ns, 31.341 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.412 | 31.412 | 31.412 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091764 | 0.091764 | 0.091764 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38201 | 0.38201 | 0.38201 | 0.0 | 1.20 Other | | 0.02078 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807226 ave 807226 max 807226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807226 Ave neighs/atom = 201.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.809777537732, Press = 0.824097877860555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13865.541 -13865.541 -14009.41 -14009.41 278.32492 278.32492 48329.186 48329.186 2038.375 2038.375 42000 -13869.228 -13869.228 -14008.088 -14008.088 268.63511 268.63511 48454.987 48454.987 -1341.9919 -1341.9919 Loop time of 31.9816 on 1 procs for 1000 steps with 4000 atoms Performance: 2.702 ns/day, 8.884 hours/ns, 31.268 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.447 | 31.447 | 31.447 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1321 | 0.1321 | 0.1321 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38115 | 0.38115 | 0.38115 | 0.0 | 1.19 Other | | 0.02094 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807458 ave 807458 max 807458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807458 Ave neighs/atom = 201.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.859535232031, Press = -0.449116952427244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13869.228 -13869.228 -14008.088 -14008.088 268.63511 268.63511 48454.987 48454.987 -1341.9919 -1341.9919 43000 -13864.869 -13864.869 -14006.87 -14006.87 274.70975 274.70975 48375.868 48375.868 1104.5355 1104.5355 Loop time of 31.7359 on 1 procs for 1000 steps with 4000 atoms Performance: 2.722 ns/day, 8.816 hours/ns, 31.510 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.18 | 31.18 | 31.18 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092553 | 0.092553 | 0.092553 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42213 | 0.42213 | 0.42213 | 0.0 | 1.33 Other | | 0.04091 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806158 ave 806158 max 806158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806158 Ave neighs/atom = 201.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.874961889555, Press = 0.661745780217757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13864.869 -13864.869 -14006.87 -14006.87 274.70975 274.70975 48375.868 48375.868 1104.5355 1104.5355 44000 -13870.596 -13870.596 -14010.542 -14010.542 270.73426 270.73426 48430.733 48430.733 -1055.7936 -1055.7936 Loop time of 31.6343 on 1 procs for 1000 steps with 4000 atoms Performance: 2.731 ns/day, 8.787 hours/ns, 31.611 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.101 | 31.101 | 31.101 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11166 | 0.11166 | 0.11166 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40065 | 0.40065 | 0.40065 | 0.0 | 1.27 Other | | 0.02084 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807222 ave 807222 max 807222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807222 Ave neighs/atom = 201.805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.893842971263, Press = 0.809151543053739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13870.596 -13870.596 -14010.542 -14010.542 270.73426 270.73426 48430.733 48430.733 -1055.7936 -1055.7936 45000 -13871.107 -13871.107 -14009.529 -14009.529 267.78608 267.78608 48402.724 48402.724 -203.81825 -203.81825 Loop time of 31.4357 on 1 procs for 1000 steps with 4000 atoms Performance: 2.748 ns/day, 8.732 hours/ns, 31.811 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.953 | 30.953 | 30.953 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091546 | 0.091546 | 0.091546 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37038 | 0.37038 | 0.37038 | 0.0 | 1.18 Other | | 0.02078 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806728 ave 806728 max 806728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806728 Ave neighs/atom = 201.682 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.901571949421, Press = -0.783155505051215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13871.107 -13871.107 -14009.529 -14009.529 267.78608 267.78608 48402.724 48402.724 -203.81825 -203.81825 46000 -13864.879 -13864.879 -14009.134 -14009.134 279.07231 279.07231 48424.997 48424.997 -779.47152 -779.47152 Loop time of 31.732 on 1 procs for 1000 steps with 4000 atoms Performance: 2.723 ns/day, 8.814 hours/ns, 31.514 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.219 | 31.219 | 31.219 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07148 | 0.07148 | 0.07148 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42044 | 0.42044 | 0.42044 | 0.0 | 1.32 Other | | 0.02093 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806928 ave 806928 max 806928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806928 Ave neighs/atom = 201.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.893400510259, Press = 0.579870215470356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13864.879 -13864.879 -14009.134 -14009.134 279.07231 279.07231 48424.997 48424.997 -779.47152 -779.47152 47000 -13869.947 -13869.947 -14012.858 -14012.858 276.47268 276.47268 48378.546 48378.546 -64.493324 -64.493324 Loop time of 31.7366 on 1 procs for 1000 steps with 4000 atoms Performance: 2.722 ns/day, 8.816 hours/ns, 31.509 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.223 | 31.223 | 31.223 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091819 | 0.091819 | 0.091819 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38122 | 0.38122 | 0.38122 | 0.0 | 1.20 Other | | 0.04084 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806336 ave 806336 max 806336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806336 Ave neighs/atom = 201.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.921441764392, Press = 0.791975206468438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13869.947 -13869.947 -14012.858 -14012.858 276.47268 276.47268 48378.546 48378.546 -64.493324 -64.493324 48000 -13867.548 -13867.548 -14009.283 -14009.283 274.19516 274.19516 48395.545 48395.545 83.955361 83.955361 Loop time of 31.5807 on 1 procs for 1000 steps with 4000 atoms Performance: 2.736 ns/day, 8.772 hours/ns, 31.665 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.107 | 31.107 | 31.107 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13126 | 0.13126 | 0.13126 | 0.0 | 0.42 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28097 | 0.28097 | 0.28097 | 0.0 | 0.89 Other | | 0.06097 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806838 ave 806838 max 806838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806838 Ave neighs/atom = 201.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.903273753932, Press = -0.425980742524151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13867.548 -13867.548 -14009.283 -14009.283 274.19516 274.19516 48395.545 48395.545 83.955361 83.955361 49000 -13874.37 -13874.37 -14012.386 -14012.386 267.00049 267.00049 48381.248 48381.248 -186.87507 -186.87507 Loop time of 31.189 on 1 procs for 1000 steps with 4000 atoms Performance: 2.770 ns/day, 8.664 hours/ns, 32.063 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.715 | 30.715 | 30.715 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1115 | 0.1115 | 0.1115 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28155 | 0.28155 | 0.28155 | 0.0 | 0.90 Other | | 0.08112 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806906 ave 806906 max 806906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806906 Ave neighs/atom = 201.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.89991376375, Press = 0.247640667153782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13874.37 -13874.37 -14012.386 -14012.386 267.00049 267.00049 48381.248 48381.248 -186.87507 -186.87507 50000 -13867.658 -13867.658 -14009.478 -14009.478 274.36101 274.36101 48395.293 48395.293 33.413483 33.413483 Loop time of 30.9435 on 1 procs for 1000 steps with 4000 atoms Performance: 2.792 ns/day, 8.595 hours/ns, 32.317 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.46 | 30.46 | 30.46 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13185 | 0.13185 | 0.13185 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33092 | 0.33092 | 0.33092 | 0.0 | 1.07 Other | | 0.02076 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807036 ave 807036 max 807036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807036 Ave neighs/atom = 201.759 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.863380168635, Press = 0.026144407449926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13867.658 -13867.658 -14009.478 -14009.478 274.36101 274.36101 48395.293 48395.293 33.413483 33.413483 51000 -13869.181 -13869.181 -14009.99 -14009.99 272.40502 272.40502 48375.693 48375.693 410.91084 410.91084 Loop time of 30.7783 on 1 procs for 1000 steps with 4000 atoms Performance: 2.807 ns/day, 8.550 hours/ns, 32.490 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.305 | 30.305 | 30.305 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11184 | 0.11184 | 0.11184 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3404 | 0.3404 | 0.3404 | 0.0 | 1.11 Other | | 0.02079 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806720 ave 806720 max 806720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806720 Ave neighs/atom = 201.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.871750456864, Press = -0.591891233821587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13869.181 -13869.181 -14009.99 -14009.99 272.40502 272.40502 48375.693 48375.693 410.91084 410.91084 52000 -13870.38 -13870.38 -14013.009 -14013.009 275.9247 275.9247 48424.33 48424.33 -1390.3557 -1390.3557 Loop time of 28.9911 on 1 procs for 1000 steps with 4000 atoms Performance: 2.980 ns/day, 8.053 hours/ns, 34.493 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.649 | 28.649 | 28.649 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071487 | 0.071487 | 0.071487 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2492 | 0.2492 | 0.2492 | 0.0 | 0.86 Other | | 0.0211 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806744 ave 806744 max 806744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806744 Ave neighs/atom = 201.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.833943869364, Press = 0.0367631236942833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13870.38 -13870.38 -14013.009 -14013.009 275.9247 275.9247 48424.33 48424.33 -1390.3557 -1390.3557 53000 -13871.052 -13871.052 -14012.288 -14012.288 273.2307 273.2307 48381.228 48381.228 -100.53253 -100.53253 Loop time of 34.0649 on 1 procs for 1000 steps with 4000 atoms Performance: 2.536 ns/day, 9.462 hours/ns, 29.356 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.425 | 33.425 | 33.425 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16087 | 0.16087 | 0.16087 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45868 | 0.45868 | 0.45868 | 0.0 | 1.35 Other | | 0.02071 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806138 ave 806138 max 806138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806138 Ave neighs/atom = 201.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.834346232731, Press = 1.40573895149871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13871.052 -13871.052 -14012.288 -14012.288 273.2307 273.2307 48381.228 48381.228 -100.53253 -100.53253 54000 -13864.593 -13864.593 -14006.497 -14006.497 274.52245 274.52245 48399.616 48399.616 612.60899 612.60899 Loop time of 34.6544 on 1 procs for 1000 steps with 4000 atoms Performance: 2.493 ns/day, 9.626 hours/ns, 28.856 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.073 | 34.073 | 34.073 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15142 | 0.15142 | 0.15142 | 0.0 | 0.44 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.34884 | 0.34884 | 0.34884 | 0.0 | 1.01 Other | | 0.08075 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806946 ave 806946 max 806946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806946 Ave neighs/atom = 201.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.861649114531, Press = -1.22600679265672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13864.593 -13864.593 -14006.497 -14006.497 274.52245 274.52245 48399.616 48399.616 612.60899 612.60899 55000 -13870.975 -13870.975 -14011.569 -14011.569 271.98931 271.98931 48435.386 48435.386 -1372.7148 -1372.7148 Loop time of 34.301 on 1 procs for 1000 steps with 4000 atoms Performance: 2.519 ns/day, 9.528 hours/ns, 29.154 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.831 | 33.831 | 33.831 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070915 | 0.070915 | 0.070915 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35855 | 0.35855 | 0.35855 | 0.0 | 1.05 Other | | 0.0408 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806922 ave 806922 max 806922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806922 Ave neighs/atom = 201.731 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.88886070858, Press = 0.859755646780051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13870.975 -13870.975 -14011.569 -14011.569 271.98931 271.98931 48435.386 48435.386 -1372.7148 -1372.7148 56000 -13864.87 -13864.87 -14006.663 -14006.663 274.30752 274.30752 48392.582 48392.582 610.62086 610.62086 Loop time of 33.0352 on 1 procs for 1000 steps with 4000 atoms Performance: 2.615 ns/day, 9.176 hours/ns, 30.271 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.499 | 32.499 | 32.499 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.46 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.3645 | 0.3645 | 0.3645 | 0.0 | 1.10 Other | | 0.02069 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806342 ave 806342 max 806342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806342 Ave neighs/atom = 201.585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.911342744629, Press = -0.288648604121586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13864.87 -13864.87 -14006.663 -14006.663 274.30752 274.30752 48392.582 48392.582 610.62086 610.62086 57000 -13869.249 -13869.249 -14011.267 -14011.267 274.7425 274.7425 48392.601 48392.601 -137.21587 -137.21587 Loop time of 33.1262 on 1 procs for 1000 steps with 4000 atoms Performance: 2.608 ns/day, 9.202 hours/ns, 30.188 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.606 | 32.606 | 32.606 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33807 | 0.33807 | 0.33807 | 0.0 | 1.02 Other | | 0.06066 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806964 ave 806964 max 806964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806964 Ave neighs/atom = 201.741 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.923692617885, Press = -0.447006407112857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13869.249 -13869.249 -14011.267 -14011.267 274.7425 274.7425 48392.601 48392.601 -137.21587 -137.21587 58000 -13872.276 -13872.276 -14010.19 -14010.19 266.80367 266.80367 48396.946 48396.946 -272.5699 -272.5699 Loop time of 33.4461 on 1 procs for 1000 steps with 4000 atoms Performance: 2.583 ns/day, 9.291 hours/ns, 29.899 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.943 | 32.943 | 32.943 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15129 | 0.15129 | 0.15129 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29062 | 0.29062 | 0.29062 | 0.0 | 0.87 Other | | 0.06077 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806844 ave 806844 max 806844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806844 Ave neighs/atom = 201.711 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.934171639275, Press = 0.107594681726725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13872.276 -13872.276 -14010.19 -14010.19 266.80367 266.80367 48396.946 48396.946 -272.5699 -272.5699 59000 -13867.15 -13867.15 -14009.407 -14009.407 275.20664 275.20664 48386.939 48386.939 339.7212 339.7212 Loop time of 35.4713 on 1 procs for 1000 steps with 4000 atoms Performance: 2.436 ns/day, 9.853 hours/ns, 28.192 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.944 | 34.944 | 34.944 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14704 | 0.14704 | 0.14704 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29932 | 0.29932 | 0.29932 | 0.0 | 0.84 Other | | 0.08079 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806530 ave 806530 max 806530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806530 Ave neighs/atom = 201.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.909344302391, Press = -0.519649102845724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13867.15 -13867.15 -14009.407 -14009.407 275.20664 275.20664 48386.939 48386.939 339.7212 339.7212 60000 -13871.591 -13871.591 -14011.883 -14011.883 271.40319 271.40319 48420.823 48420.823 -1021.5614 -1021.5614 Loop time of 37.5854 on 1 procs for 1000 steps with 4000 atoms Performance: 2.299 ns/day, 10.440 hours/ns, 26.606 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.076 | 37.076 | 37.076 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11147 | 0.11147 | 0.11147 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31836 | 0.31836 | 0.31836 | 0.0 | 0.85 Other | | 0.07913 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806918 ave 806918 max 806918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806918 Ave neighs/atom = 201.73 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.893174672954, Press = -0.742053420157491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13871.591 -13871.591 -14011.883 -14011.883 271.40319 271.40319 48420.823 48420.823 -1021.5614 -1021.5614 61000 -13866.32 -13866.32 -14008.774 -14008.774 275.58665 275.58665 48459.617 48459.617 -1541.0778 -1541.0778 Loop time of 40.568 on 1 procs for 1000 steps with 4000 atoms Performance: 2.130 ns/day, 11.269 hours/ns, 24.650 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.176 | 40.176 | 40.176 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090794 | 0.090794 | 0.090794 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25963 | 0.25963 | 0.25963 | 0.0 | 0.64 Other | | 0.04127 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806448 ave 806448 max 806448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806448 Ave neighs/atom = 201.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.895274063893, Press = 0.595566485496455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13866.32 -13866.32 -14008.774 -14008.774 275.58665 275.58665 48459.617 48459.617 -1541.0778 -1541.0778 62000 -13871.692 -13871.692 -14011.57 -14011.57 270.60314 270.60314 48338.114 48338.114 1227.4503 1227.4503 Loop time of 40.1283 on 1 procs for 1000 steps with 4000 atoms Performance: 2.153 ns/day, 11.147 hours/ns, 24.920 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.576 | 39.576 | 39.576 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31993 | 0.31993 | 0.31993 | 0.0 | 0.80 Other | | 0.08082 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806000 ave 806000 max 806000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806000 Ave neighs/atom = 201.5 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.886139253914, Press = -0.111059741971943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13871.692 -13871.692 -14011.57 -14011.57 270.60314 270.60314 48338.114 48338.114 1227.4503 1227.4503 63000 -13867.712 -13867.712 -14009.884 -14009.884 275.04081 275.04081 48403.152 48403.152 -190.90121 -190.90121 Loop time of 40.8457 on 1 procs for 1000 steps with 4000 atoms Performance: 2.115 ns/day, 11.346 hours/ns, 24.482 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.317 | 40.317 | 40.317 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35738 | 0.35738 | 0.35738 | 0.0 | 0.87 Other | | 0.02046 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807186 ave 807186 max 807186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807186 Ave neighs/atom = 201.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.890990548646, Press = 0.101226283525786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13867.712 -13867.712 -14009.884 -14009.884 275.04081 275.04081 48403.152 48403.152 -190.90121 -190.90121 64000 -13870.888 -13870.888 -14010.636 -14010.636 270.35324 270.35324 48406.534 48406.534 -450.95783 -450.95783 Loop time of 41.006 on 1 procs for 1000 steps with 4000 atoms Performance: 2.107 ns/day, 11.391 hours/ns, 24.387 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.275 | 40.275 | 40.275 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11099 | 0.11099 | 0.11099 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.55883 | 0.55883 | 0.55883 | 0.0 | 1.36 Other | | 0.06074 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806772 ave 806772 max 806772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806772 Ave neighs/atom = 201.693 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.86886506619, Press = -0.155241676565867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13870.888 -13870.888 -14010.636 -14010.636 270.35324 270.35324 48406.534 48406.534 -450.95783 -450.95783 65000 -13872.654 -13872.654 -14014.235 -14014.235 273.89761 273.89761 48373.452 48373.452 -147.60958 -147.60958 Loop time of 40.8818 on 1 procs for 1000 steps with 4000 atoms Performance: 2.113 ns/day, 11.356 hours/ns, 24.461 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.073 | 40.073 | 40.073 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21066 | 0.21066 | 0.21066 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.55782 | 0.55782 | 0.55782 | 0.0 | 1.36 Other | | 0.04061 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806586 ave 806586 max 806586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806586 Ave neighs/atom = 201.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.868211849209, Press = -0.682883103608736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13872.654 -13872.654 -14014.235 -14014.235 273.89761 273.89761 48373.452 48373.452 -147.60958 -147.60958 66000 -13869.074 -13869.074 -14010.536 -14010.536 273.66807 273.66807 48328.192 48328.192 1724.9191 1724.9191 Loop time of 40.7934 on 1 procs for 1000 steps with 4000 atoms Performance: 2.118 ns/day, 11.331 hours/ns, 24.514 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.223 | 40.223 | 40.223 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17147 | 0.17147 | 0.17147 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37826 | 0.37826 | 0.37826 | 0.0 | 0.93 Other | | 0.02077 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806786 ave 806786 max 806786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806786 Ave neighs/atom = 201.696 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.882797692032, Press = -0.0554248079221106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13869.074 -13869.074 -14010.536 -14010.536 273.66807 273.66807 48328.192 48328.192 1724.9191 1724.9191 67000 -13866.034 -13866.034 -14008.287 -14008.287 275.19885 275.19885 48477.354 48477.354 -1938.3281 -1938.3281 Loop time of 39.6041 on 1 procs for 1000 steps with 4000 atoms Performance: 2.182 ns/day, 11.001 hours/ns, 25.250 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.893 | 38.893 | 38.893 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1313 | 0.1313 | 0.1313 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47876 | 0.47876 | 0.47876 | 0.0 | 1.21 Other | | 0.1011 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807470 ave 807470 max 807470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807470 Ave neighs/atom = 201.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.895742942412, Press = -0.400001934911844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13866.034 -13866.034 -14008.287 -14008.287 275.19885 275.19885 48477.354 48477.354 -1938.3281 -1938.3281 68000 -13871.213 -13871.213 -14012.448 -14012.448 273.22754 273.22754 48330.84 48330.84 1102.2875 1102.2875 Loop time of 38.8003 on 1 procs for 1000 steps with 4000 atoms Performance: 2.227 ns/day, 10.778 hours/ns, 25.773 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.201 | 38.201 | 38.201 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11111 | 0.11111 | 0.11111 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46798 | 0.46798 | 0.46798 | 0.0 | 1.21 Other | | 0.02065 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806204 ave 806204 max 806204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806204 Ave neighs/atom = 201.551 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.914737970571, Press = 0.513732840806999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13871.213 -13871.213 -14012.448 -14012.448 273.22754 273.22754 48330.84 48330.84 1102.2875 1102.2875 69000 -13868.121 -13868.121 -14006.811 -14006.811 268.30523 268.30523 48399.238 48399.238 388.57971 388.57971 Loop time of 38.23 on 1 procs for 1000 steps with 4000 atoms Performance: 2.260 ns/day, 10.619 hours/ns, 26.157 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.789 | 37.789 | 37.789 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13177 | 0.13177 | 0.13177 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25796 | 0.25796 | 0.25796 | 0.0 | 0.67 Other | | 0.05089 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807232 ave 807232 max 807232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807232 Ave neighs/atom = 201.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.910177518865, Press = 0.0266547238058487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13868.121 -13868.121 -14006.811 -14006.811 268.30523 268.30523 48399.238 48399.238 388.57971 388.57971 70000 -13873.623 -13873.623 -14011.026 -14011.026 265.81551 265.81551 48373.867 48373.867 515.0865 515.0865 Loop time of 38.1386 on 1 procs for 1000 steps with 4000 atoms Performance: 2.265 ns/day, 10.594 hours/ns, 26.220 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.526 | 37.526 | 37.526 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071028 | 0.071028 | 0.071028 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48038 | 0.48038 | 0.48038 | 0.0 | 1.26 Other | | 0.06081 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806902 ave 806902 max 806902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806902 Ave neighs/atom = 201.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.889249747259, Press = -0.623683115381145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13873.623 -13873.623 -14011.026 -14011.026 265.81551 265.81551 48373.867 48373.867 515.0865 515.0865 71000 -13867.108 -13867.108 -14009.64 -14009.64 275.73636 275.73636 48412.07 48412.07 -282.04666 -282.04666 Loop time of 38.5215 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.700 hours/ns, 25.960 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.942 | 37.942 | 37.942 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13076 | 0.13076 | 0.13076 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40752 | 0.40752 | 0.40752 | 0.0 | 1.06 Other | | 0.04073 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806882 ave 806882 max 806882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806882 Ave neighs/atom = 201.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.881539452885, Press = 0.018325626486681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13867.108 -13867.108 -14009.64 -14009.64 275.73636 275.73636 48412.07 48412.07 -282.04666 -282.04666 72000 -13872.667 -13872.667 -14010.78 -14010.78 267.18984 267.18984 48389.54 48389.54 209.9566 209.9566 Loop time of 37.9841 on 1 procs for 1000 steps with 4000 atoms Performance: 2.275 ns/day, 10.551 hours/ns, 26.327 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.315 | 37.315 | 37.315 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14178 | 0.14178 | 0.14178 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45694 | 0.45694 | 0.45694 | 0.0 | 1.20 Other | | 0.07044 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806476 ave 806476 max 806476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806476 Ave neighs/atom = 201.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.867470235104, Press = 0.444334888074957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13872.667 -13872.667 -14010.78 -14010.78 267.18984 267.18984 48389.54 48389.54 209.9566 209.9566 73000 -13869.924 -13869.924 -14007.134 -14007.134 265.44156 265.44156 48389.293 48389.293 472.26905 472.26905 Loop time of 38.9408 on 1 procs for 1000 steps with 4000 atoms Performance: 2.219 ns/day, 10.817 hours/ns, 25.680 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.372 | 38.372 | 38.372 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12326 | 0.12326 | 0.12326 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42446 | 0.42446 | 0.42446 | 0.0 | 1.09 Other | | 0.02093 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807026 ave 807026 max 807026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807026 Ave neighs/atom = 201.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.868765232204, Press = -0.470881282920754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13869.924 -13869.924 -14007.134 -14007.134 265.44156 265.44156 48389.293 48389.293 472.26905 472.26905 74000 -13870.629 -13870.629 -14009.87 -14009.87 269.37099 269.37099 48436.573 48436.573 -1398.027 -1398.027 Loop time of 39.1951 on 1 procs for 1000 steps with 4000 atoms Performance: 2.204 ns/day, 10.888 hours/ns, 25.513 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.659 | 38.659 | 38.659 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090668 | 0.090668 | 0.090668 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40495 | 0.40495 | 0.40495 | 0.0 | 1.03 Other | | 0.04059 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806958 ave 806958 max 806958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806958 Ave neighs/atom = 201.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.841723534122, Press = -0.00742374845773798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13870.629 -13870.629 -14009.87 -14009.87 269.37099 269.37099 48436.573 48436.573 -1398.027 -1398.027 75000 -13868.349 -13868.349 -14009.006 -14009.006 272.11057 272.11057 48383.44 48383.44 276.88629 276.88629 Loop time of 38.6545 on 1 procs for 1000 steps with 4000 atoms Performance: 2.235 ns/day, 10.737 hours/ns, 25.870 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.089 | 38.089 | 38.089 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13658 | 0.13658 | 0.13658 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38853 | 0.38853 | 0.38853 | 0.0 | 1.01 Other | | 0.0406 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806186 ave 806186 max 806186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806186 Ave neighs/atom = 201.547 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.841501070528, Press = -0.162993924978881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13868.349 -13868.349 -14009.006 -14009.006 272.11057 272.11057 48383.44 48383.44 276.88629 276.88629 76000 -13865.845 -13865.845 -14007.313 -14007.313 273.67975 273.67975 48462.304 48462.304 -1479.7407 -1479.7407 Loop time of 39.5394 on 1 procs for 1000 steps with 4000 atoms Performance: 2.185 ns/day, 10.983 hours/ns, 25.291 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.048 | 39.048 | 39.048 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12089 | 0.12089 | 0.12089 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30987 | 0.30987 | 0.30987 | 0.0 | 0.78 Other | | 0.06046 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806690 ave 806690 max 806690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806690 Ave neighs/atom = 201.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.828129529121, Press = -0.508749397881887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13865.845 -13865.845 -14007.313 -14007.313 273.67975 273.67975 48462.304 48462.304 -1479.7407 -1479.7407 77000 -13871.678 -13871.678 -14011.524 -14011.524 270.5425 270.5425 48478.648 48478.648 -2388.4345 -2388.4345 Loop time of 38.389 on 1 procs for 1000 steps with 4000 atoms Performance: 2.251 ns/day, 10.664 hours/ns, 26.049 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.958 | 37.958 | 37.958 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051084 | 0.051084 | 0.051084 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27895 | 0.27895 | 0.27895 | 0.0 | 0.73 Other | | 0.1008 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806126 ave 806126 max 806126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806126 Ave neighs/atom = 201.531 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.838253720692, Press = 0.251993451516341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13871.678 -13871.678 -14011.524 -14011.524 270.5425 270.5425 48478.648 48478.648 -2388.4345 -2388.4345 78000 -13867.519 -13867.519 -14008.458 -14008.458 272.65622 272.65622 48376.634 48376.634 735.60717 735.60717 Loop time of 38.8 on 1 procs for 1000 steps with 4000 atoms Performance: 2.227 ns/day, 10.778 hours/ns, 25.773 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.138 | 38.138 | 38.138 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17092 | 0.17092 | 0.17092 | 0.0 | 0.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43079 | 0.43079 | 0.43079 | 0.0 | 1.11 Other | | 0.06055 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806050 ave 806050 max 806050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806050 Ave neighs/atom = 201.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.825255519831, Press = 0.330024478749507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13867.519 -13867.519 -14008.458 -14008.458 272.65622 272.65622 48376.634 48376.634 735.60717 735.60717 79000 -13873.059 -13873.059 -14012.535 -14012.535 269.82648 269.82648 48360.722 48360.722 516.26249 516.26249 Loop time of 39.3967 on 1 procs for 1000 steps with 4000 atoms Performance: 2.193 ns/day, 10.944 hours/ns, 25.383 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.768 | 38.768 | 38.768 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15079 | 0.15079 | 0.15079 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41733 | 0.41733 | 0.41733 | 0.0 | 1.06 Other | | 0.06061 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806874 ave 806874 max 806874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806874 Ave neighs/atom = 201.719 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.808135455729, Press = -0.635689067109989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13873.059 -13873.059 -14012.535 -14012.535 269.82648 269.82648 48360.722 48360.722 516.26249 516.26249 80000 -13867.571 -13867.571 -14009.473 -14009.473 274.52047 274.52047 48419.676 48419.676 -599.99051 -599.99051 Loop time of 37.2722 on 1 procs for 1000 steps with 4000 atoms Performance: 2.318 ns/day, 10.353 hours/ns, 26.830 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.797 | 36.797 | 36.797 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092589 | 0.092589 | 0.092589 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3222 | 0.3222 | 0.3222 | 0.0 | 0.86 Other | | 0.06075 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807124 ave 807124 max 807124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807124 Ave neighs/atom = 201.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.796232038771, Press = -0.280340528000116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13867.571 -13867.571 -14009.473 -14009.473 274.52047 274.52047 48419.676 48419.676 -599.99051 -599.99051 81000 -13873.136 -13873.136 -14012.834 -14012.834 270.25574 270.25574 48392.916 48392.916 -606.21492 -606.21492 Loop time of 37.7183 on 1 procs for 1000 steps with 4000 atoms Performance: 2.291 ns/day, 10.477 hours/ns, 26.512 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.267 | 37.267 | 37.267 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072066 | 0.072066 | 0.072066 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31841 | 0.31841 | 0.31841 | 0.0 | 0.84 Other | | 0.06068 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806534 ave 806534 max 806534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806534 Ave neighs/atom = 201.633 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.794038139547, Press = 0.713271507117007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13873.136 -13873.136 -14012.834 -14012.834 270.25574 270.25574 48392.916 48392.916 -606.21492 -606.21492 82000 -13870.46 -13870.46 -14011.733 -14011.733 273.30192 273.30192 48343.1 48343.1 934.57808 934.57808 Loop time of 37.4435 on 1 procs for 1000 steps with 4000 atoms Performance: 2.307 ns/day, 10.401 hours/ns, 26.707 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.907 | 36.907 | 36.907 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11066 | 0.11066 | 0.11066 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36471 | 0.36471 | 0.36471 | 0.0 | 0.97 Other | | 0.06059 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806600 ave 806600 max 806600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806600 Ave neighs/atom = 201.65 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.767331990936, Press = 0.179527587372639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13870.46 -13870.46 -14011.733 -14011.733 273.30192 273.30192 48343.1 48343.1 934.57808 934.57808 83000 -13868.087 -13868.087 -14009.771 -14009.771 274.09714 274.09714 48435.472 48435.472 -1107.7769 -1107.7769 Loop time of 37.7112 on 1 procs for 1000 steps with 4000 atoms Performance: 2.291 ns/day, 10.475 hours/ns, 26.517 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.115 | 37.115 | 37.115 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17134 | 0.17134 | 0.17134 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36415 | 0.36415 | 0.36415 | 0.0 | 0.97 Other | | 0.06062 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807134 ave 807134 max 807134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807134 Ave neighs/atom = 201.784 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.757061951411, Press = -0.189046228881758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13868.087 -13868.087 -14009.771 -14009.771 274.09714 274.09714 48435.472 48435.472 -1107.7769 -1107.7769 84000 -13867.934 -13867.934 -14007.791 -14007.791 270.56233 270.56233 48476.001 48476.001 -1897.9865 -1897.9865 Loop time of 37.2748 on 1 procs for 1000 steps with 4000 atoms Performance: 2.318 ns/day, 10.354 hours/ns, 26.828 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.702 | 36.702 | 36.702 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092618 | 0.092618 | 0.092618 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.402 | 0.402 | 0.402 | 0.0 | 1.08 Other | | 0.07847 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806444 ave 806444 max 806444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806444 Ave neighs/atom = 201.611 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.743674415185, Press = 0.5490509288245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13867.934 -13867.934 -14007.791 -14007.791 270.56233 270.56233 48476.001 48476.001 -1897.9865 -1897.9865 85000 -13870.468 -13870.468 -14010.725 -14010.725 271.33667 271.33667 48397.823 48397.823 -289.64132 -289.64132 Loop time of 36.4618 on 1 procs for 1000 steps with 4000 atoms Performance: 2.370 ns/day, 10.128 hours/ns, 27.426 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.961 | 35.961 | 35.961 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090867 | 0.090867 | 0.090867 | 0.0 | 0.25 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.3288 | 0.3288 | 0.3288 | 0.0 | 0.90 Other | | 0.08077 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806168 ave 806168 max 806168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806168 Ave neighs/atom = 201.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.752330220294, Press = 0.368962744056979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13870.468 -13870.468 -14010.725 -14010.725 271.33667 271.33667 48397.823 48397.823 -289.64132 -289.64132 86000 -13869.017 -13869.017 -14009.075 -14009.075 270.95246 270.95246 48423.936 48423.936 -614.70866 -614.70866 Loop time of 37.3746 on 1 procs for 1000 steps with 4000 atoms Performance: 2.312 ns/day, 10.382 hours/ns, 26.756 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.695 | 36.695 | 36.695 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21076 | 0.21076 | 0.21076 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42791 | 0.42791 | 0.42791 | 0.0 | 1.14 Other | | 0.04059 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806828 ave 806828 max 806828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806828 Ave neighs/atom = 201.707 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.772736647392, Press = 0.17560968072917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13869.017 -13869.017 -14009.075 -14009.075 270.95246 270.95246 48423.936 48423.936 -614.70866 -614.70866 87000 -13860.559 -13860.559 -14004.577 -14004.577 278.61259 278.61259 48456.416 48456.416 -701.61751 -701.61751 Loop time of 38.6899 on 1 procs for 1000 steps with 4000 atoms Performance: 2.233 ns/day, 10.747 hours/ns, 25.847 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.149 | 38.149 | 38.149 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13117 | 0.13117 | 0.13117 | 0.0 | 0.34 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36914 | 0.36914 | 0.36914 | 0.0 | 0.95 Other | | 0.04097 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806636 ave 806636 max 806636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806636 Ave neighs/atom = 201.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.786067171325, Press = 0.207888586998898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13860.559 -13860.559 -14004.577 -14004.577 278.61259 278.61259 48456.416 48456.416 -701.61751 -701.61751 88000 -13868.546 -13868.546 -14010.538 -14010.538 274.69249 274.69249 48390.792 48390.792 -166.15239 -166.15239 Loop time of 37.5682 on 1 procs for 1000 steps with 4000 atoms Performance: 2.300 ns/day, 10.436 hours/ns, 26.618 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.003 | 37.003 | 37.003 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35691 | 0.35691 | 0.35691 | 0.0 | 0.95 Other | | 0.05701 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806452 ave 806452 max 806452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806452 Ave neighs/atom = 201.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.812358182238, Press = -0.429472012277076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13868.546 -13868.546 -14010.538 -14010.538 274.69249 274.69249 48390.792 48390.792 -166.15239 -166.15239 89000 -13868.267 -13868.267 -14010.779 -14010.779 275.70028 275.70028 48395.184 48395.184 -226.43173 -226.43173 Loop time of 37.3147 on 1 procs for 1000 steps with 4000 atoms Performance: 2.315 ns/day, 10.365 hours/ns, 26.799 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.76 | 36.76 | 36.76 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0908 | 0.0908 | 0.0908 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40224 | 0.40224 | 0.40224 | 0.0 | 1.08 Other | | 0.0611 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806690 ave 806690 max 806690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806690 Ave neighs/atom = 201.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.823157165892, Press = 0.936654368418619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13868.267 -13868.267 -14010.779 -14010.779 275.70028 275.70028 48395.184 48395.184 -226.43173 -226.43173 90000 -13871.265 -13871.265 -14010.739 -14010.739 269.82166 269.82166 48365.537 48365.537 563.95019 563.95019 Loop time of 36.7177 on 1 procs for 1000 steps with 4000 atoms Performance: 2.353 ns/day, 10.199 hours/ns, 27.235 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.197 | 36.197 | 36.197 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11084 | 0.11084 | 0.11084 | 0.0 | 0.30 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36895 | 0.36895 | 0.36895 | 0.0 | 1.00 Other | | 0.04045 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806722 ave 806722 max 806722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806722 Ave neighs/atom = 201.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.822784487912, Press = -0.722658309650438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13871.265 -13871.265 -14010.739 -14010.739 269.82166 269.82166 48365.537 48365.537 563.95019 563.95019 91000 -13865.859 -13865.859 -14007.094 -14007.094 273.22949 273.22949 48440.27 48440.27 -846.41188 -846.41188 Loop time of 38.6974 on 1 procs for 1000 steps with 4000 atoms Performance: 2.233 ns/day, 10.749 hours/ns, 25.842 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.035 | 38.035 | 38.035 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2111 | 0.2111 | 0.2111 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39057 | 0.39057 | 0.39057 | 0.0 | 1.01 Other | | 0.06066 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807020 ave 807020 max 807020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807020 Ave neighs/atom = 201.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.824210744023, Press = -0.295295876611689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13865.859 -13865.859 -14007.094 -14007.094 273.22949 273.22949 48440.27 48440.27 -846.41188 -846.41188 92000 -13868.255 -13868.255 -14008.658 -14008.658 271.61915 271.61915 48378.703 48378.703 432.86188 432.86188 Loop time of 37.9462 on 1 procs for 1000 steps with 4000 atoms Performance: 2.277 ns/day, 10.541 hours/ns, 26.353 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.374 | 37.374 | 37.374 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15089 | 0.15089 | 0.15089 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37011 | 0.37011 | 0.37011 | 0.0 | 0.98 Other | | 0.05083 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806334 ave 806334 max 806334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806334 Ave neighs/atom = 201.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.826974630398, Press = 0.0485318784586203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13868.255 -13868.255 -14008.658 -14008.658 271.61915 271.61915 48378.703 48378.703 432.86188 432.86188 93000 -13867.151 -13867.151 -14010.206 -14010.206 276.74968 276.74968 48425.936 48425.936 -750.88677 -750.88677 Loop time of 37.2912 on 1 procs for 1000 steps with 4000 atoms Performance: 2.317 ns/day, 10.359 hours/ns, 26.816 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.811 | 36.811 | 36.811 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070926 | 0.070926 | 0.070926 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34803 | 0.34803 | 0.34803 | 0.0 | 0.93 Other | | 0.0607 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807156 ave 807156 max 807156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807156 Ave neighs/atom = 201.789 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.853588874014, Press = 0.00676035274504342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13867.151 -13867.151 -14010.206 -14010.206 276.74968 276.74968 48425.936 48425.936 -750.88677 -750.88677 94000 -13868.181 -13868.181 -14010.366 -14010.366 275.06596 275.06596 48296.324 48296.324 2482.3171 2482.3171 Loop time of 36.817 on 1 procs for 1000 steps with 4000 atoms Performance: 2.347 ns/day, 10.227 hours/ns, 27.161 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.369 | 36.369 | 36.369 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14068 | 0.14068 | 0.14068 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28698 | 0.28698 | 0.28698 | 0.0 | 0.78 Other | | 0.02042 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806402 ave 806402 max 806402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806402 Ave neighs/atom = 201.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.860418400154, Press = 0.0260888817656408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13868.181 -13868.181 -14010.366 -14010.366 275.06596 275.06596 48296.324 48296.324 2482.3171 2482.3171 95000 -13867.672 -13867.672 -14009.774 -14009.774 274.9055 274.9055 48428.801 48428.801 -925.25428 -925.25428 Loop time of 36.8795 on 1 procs for 1000 steps with 4000 atoms Performance: 2.343 ns/day, 10.244 hours/ns, 27.115 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.409 | 36.409 | 36.409 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17131 | 0.17131 | 0.17131 | 0.0 | 0.46 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25806 | 0.25806 | 0.25806 | 0.0 | 0.70 Other | | 0.04067 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807856 ave 807856 max 807856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807856 Ave neighs/atom = 201.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.885705494414, Press = 0.316000028082093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13867.672 -13867.672 -14009.774 -14009.774 274.9055 274.9055 48428.801 48428.801 -925.25428 -925.25428 96000 -13870.783 -13870.783 -14010.667 -14010.667 270.61456 270.61456 48379.336 48379.336 489.52803 489.52803 Loop time of 35.5037 on 1 procs for 1000 steps with 4000 atoms Performance: 2.434 ns/day, 9.862 hours/ns, 28.166 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.903 | 34.903 | 34.903 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071007 | 0.071007 | 0.071007 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44839 | 0.44839 | 0.44839 | 0.0 | 1.26 Other | | 0.08084 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806454 ave 806454 max 806454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806454 Ave neighs/atom = 201.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.887979087588, Press = 0.032158659644549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13870.783 -13870.783 -14010.667 -14010.667 270.61456 270.61456 48379.336 48379.336 489.52803 489.52803 97000 -13868.099 -13868.099 -14010.554 -14010.554 275.58943 275.58943 48337.801 48337.801 1371.6076 1371.6076 Loop time of 36.1753 on 1 procs for 1000 steps with 4000 atoms Performance: 2.388 ns/day, 10.049 hours/ns, 27.643 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.553 | 35.553 | 35.553 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11141 | 0.11141 | 0.11141 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42978 | 0.42978 | 0.42978 | 0.0 | 1.19 Other | | 0.08069 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807036 ave 807036 max 807036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807036 Ave neighs/atom = 201.759 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.889031129996, Press = -0.0853474470444525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13868.099 -13868.099 -14010.554 -14010.554 275.58943 275.58943 48337.801 48337.801 1371.6076 1371.6076 98000 -13867.543 -13867.543 -14010.071 -14010.071 275.73078 275.73078 48434.594 48434.594 -1039.794 -1039.794 Loop time of 36.2389 on 1 procs for 1000 steps with 4000 atoms Performance: 2.384 ns/day, 10.066 hours/ns, 27.595 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.692 | 35.692 | 35.692 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10802 | 0.10802 | 0.10802 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41833 | 0.41833 | 0.41833 | 0.0 | 1.15 Other | | 0.02043 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807146 ave 807146 max 807146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807146 Ave neighs/atom = 201.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.898897710345, Press = 0.34513100560149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13867.543 -13867.543 -14010.071 -14010.071 275.73078 275.73078 48434.594 48434.594 -1039.794 -1039.794 99000 -13867.601 -13867.601 -14008.038 -14008.038 271.68511 271.68511 48400.59 48400.59 203.67986 203.67986 Loop time of 35.03 on 1 procs for 1000 steps with 4000 atoms Performance: 2.466 ns/day, 9.731 hours/ns, 28.547 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.55 | 34.55 | 34.55 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28858 | 0.28858 | 0.28858 | 0.0 | 0.82 Other | | 0.09066 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806362 ave 806362 max 806362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806362 Ave neighs/atom = 201.59 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.921037212242, Press = -0.145884654846811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13867.601 -13867.601 -14008.038 -14008.038 271.68511 271.68511 48400.59 48400.59 203.67986 203.67986 100000 -13870.883 -13870.883 -14012.914 -14012.914 274.76923 274.76923 48429.885 48429.885 -1366.1175 -1366.1175 Loop time of 32.7302 on 1 procs for 1000 steps with 4000 atoms Performance: 2.640 ns/day, 9.092 hours/ns, 30.553 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.301 | 32.301 | 32.301 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090809 | 0.090809 | 0.090809 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2982 | 0.2982 | 0.2982 | 0.0 | 0.91 Other | | 0.04049 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806530 ave 806530 max 806530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806530 Ave neighs/atom = 201.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.92736957851, Press = -0.0155999918183832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13870.883 -13870.883 -14012.914 -14012.914 274.76923 274.76923 48429.885 48429.885 -1366.1175 -1366.1175 101000 -13866.663 -13866.663 -14009.187 -14009.187 275.72232 275.72232 48433.242 48433.242 -1009.5293 -1009.5293 Loop time of 33.0406 on 1 procs for 1000 steps with 4000 atoms Performance: 2.615 ns/day, 9.178 hours/ns, 30.266 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.546 | 32.546 | 32.546 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12011 | 0.12011 | 0.12011 | 0.0 | 0.36 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35359 | 0.35359 | 0.35359 | 0.0 | 1.07 Other | | 0.02089 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806476 ave 806476 max 806476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806476 Ave neighs/atom = 201.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.93972378144, Press = 0.388544085384683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13866.663 -13866.663 -14009.187 -14009.187 275.72232 275.72232 48433.242 48433.242 -1009.5293 -1009.5293 102000 -13867.747 -13867.747 -14009.216 -14009.216 273.67969 273.67969 48370.541 48370.541 678.25828 678.25828 Loop time of 31.2948 on 1 procs for 1000 steps with 4000 atoms Performance: 2.761 ns/day, 8.693 hours/ns, 31.954 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.793 | 30.793 | 30.793 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091 | 0.091 | 0.091 | 0.0 | 0.29 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.36962 | 0.36962 | 0.36962 | 0.0 | 1.18 Other | | 0.04068 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806272 ave 806272 max 806272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806272 Ave neighs/atom = 201.568 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.938394141523, Press = -0.067190626533731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13867.747 -13867.747 -14009.216 -14009.216 273.67969 273.67969 48370.541 48370.541 678.25828 678.25828 103000 -13862.852 -13862.852 -14007.415 -14007.415 279.66877 279.66877 48423.107 48423.107 -198.41446 -198.41446 Loop time of 31.2239 on 1 procs for 1000 steps with 4000 atoms Performance: 2.767 ns/day, 8.673 hours/ns, 32.027 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.759 | 30.759 | 30.759 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10581 | 0.10581 | 0.10581 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33762 | 0.33762 | 0.33762 | 0.0 | 1.08 Other | | 0.02108 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806986 ave 806986 max 806986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806986 Ave neighs/atom = 201.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.961019001835, Press = 0.526970790948888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13862.852 -13862.852 -14007.415 -14007.415 279.66877 279.66877 48423.107 48423.107 -198.41446 -198.41446 104000 -13872.558 -13872.558 -14010.6 -14010.6 267.05243 267.05243 48415.673 48415.673 -681.14466 -681.14466 Loop time of 29.0975 on 1 procs for 1000 steps with 4000 atoms Performance: 2.969 ns/day, 8.083 hours/ns, 34.367 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.718 | 28.718 | 28.718 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065421 | 0.065421 | 0.065421 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27358 | 0.27358 | 0.27358 | 0.0 | 0.94 Other | | 0.04058 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806620 ave 806620 max 806620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806620 Ave neighs/atom = 201.655 Neighbor list builds = 0 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 48393.8439775009 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0