# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8553125262260437*${_u_distance} variable latticeconst_converted equal 2.8553125262260437*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85531252622604 Lattice spacing in x,y,z = 2.85531 2.85531 2.85531 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5531 28.5531 28.5531) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000334024 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23278.8194388415 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8194388415/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8194388415/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8194388415/(1*1*${_u_distance}) variable V0_metal equal 23278.8194388415/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23278.8194388415*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23278.8194388415 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7945.0495 -7945.0495 -8025.9646 -8025.9646 313.15 313.15 23278.819 23278.819 3712.724 3712.724 1000 -7859.9933 -7859.9933 -7934.2335 -7934.2335 287.31713 287.31713 23397.543 23397.543 466.23317 466.23317 Loop time of 20.943 on 1 procs for 1000 steps with 2000 atoms Performance: 4.125 ns/day, 5.818 hours/ns, 47.749 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.169 | 20.169 | 20.169 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1056 | 0.1056 | 0.1056 | 0.0 | 0.50 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.59434 | 0.59434 | 0.59434 | 0.0 | 2.84 Other | | 0.07369 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7859.9933 -7859.9933 -7934.2335 -7934.2335 287.31713 287.31713 23397.543 23397.543 466.23317 466.23317 2000 -7859.6073 -7859.6073 -7941.3916 -7941.3916 316.51357 316.51357 23399.576 23399.576 -278.93315 -278.93315 Loop time of 22.5635 on 1 procs for 1000 steps with 2000 atoms Performance: 3.829 ns/day, 6.268 hours/ns, 44.319 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.19 | 22.19 | 22.19 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076923 | 0.076923 | 0.076923 | 0.0 | 0.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.2479 | 0.2479 | 0.2479 | 0.0 | 1.10 Other | | 0.04853 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278434 ave 278434 max 278434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278434 Ave neighs/atom = 139.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7859.6073 -7859.6073 -7941.3916 -7941.3916 316.51357 316.51357 23399.576 23399.576 -278.93315 -278.93315 3000 -7860.5854 -7860.5854 -7939.48 -7939.48 305.3302 305.3302 23382.841 23382.841 1011.8192 1011.8192 Loop time of 23.0062 on 1 procs for 1000 steps with 2000 atoms Performance: 3.756 ns/day, 6.391 hours/ns, 43.466 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.362 | 22.362 | 22.362 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1063 | 0.1063 | 0.1063 | 0.0 | 0.46 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.50353 | 0.50353 | 0.50353 | 0.0 | 2.19 Other | | 0.03433 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277296 ave 277296 max 277296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277296 Ave neighs/atom = 138.648 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7860.5854 -7860.5854 -7939.48 -7939.48 305.3302 305.3302 23382.841 23382.841 1011.8192 1011.8192 4000 -7859.1184 -7859.1184 -7941.363 -7941.363 318.29509 318.29509 23429.434 23429.434 -1850.1662 -1850.1662 Loop time of 22.653 on 1 procs for 1000 steps with 2000 atoms Performance: 3.814 ns/day, 6.292 hours/ns, 44.144 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.057 | 22.057 | 22.057 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076355 | 0.076355 | 0.076355 | 0.0 | 0.34 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.43519 | 0.43519 | 0.43519 | 0.0 | 1.92 Other | | 0.08412 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277886 ave 277886 max 277886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277886 Ave neighs/atom = 138.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7859.1184 -7859.1184 -7941.363 -7941.363 318.29509 318.29509 23429.434 23429.434 -1850.1662 -1850.1662 5000 -7860.9442 -7860.9442 -7941.8613 -7941.8613 313.15764 313.15764 23427.875 23427.875 -1520.0526 -1520.0526 Loop time of 23.5096 on 1 procs for 1000 steps with 2000 atoms Performance: 3.675 ns/day, 6.530 hours/ns, 42.536 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.949 | 22.949 | 22.949 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17682 | 0.17682 | 0.17682 | 0.0 | 0.75 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.36972 | 0.36972 | 0.36972 | 0.0 | 1.57 Other | | 0.01409 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277072 ave 277072 max 277072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277072 Ave neighs/atom = 138.536 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.53783905816, Press = 1000.21487856357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7860.9442 -7860.9442 -7941.8613 -7941.8613 313.15764 313.15764 23427.875 23427.875 -1520.0526 -1520.0526 6000 -7858.4705 -7858.4705 -7939.2397 -7939.2397 312.58527 312.58527 23387.913 23387.913 824.32783 824.32783 Loop time of 23.2503 on 1 procs for 1000 steps with 2000 atoms Performance: 3.716 ns/day, 6.458 hours/ns, 43.010 timesteps/s 27.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.689 | 22.689 | 22.689 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11649 | 0.11649 | 0.11649 | 0.0 | 0.50 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.34168 | 0.34168 | 0.34168 | 0.0 | 1.47 Other | | 0.1033 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276724 ave 276724 max 276724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276724 Ave neighs/atom = 138.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.774020543973, Press = 51.6593525102318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7858.4705 -7858.4705 -7939.2397 -7939.2397 312.58527 312.58527 23387.913 23387.913 824.32783 824.32783 7000 -7859.7952 -7859.7952 -7941.292 -7941.292 315.40129 315.40129 23408.321 23408.321 -27.936318 -27.936318 Loop time of 21.7006 on 1 procs for 1000 steps with 2000 atoms Performance: 3.981 ns/day, 6.028 hours/ns, 46.082 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.102 | 21.102 | 21.102 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15574 | 0.15574 | 0.15574 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.39902 | 0.39902 | 0.39902 | 0.0 | 1.84 Other | | 0.04361 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278014 ave 278014 max 278014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278014 Ave neighs/atom = 139.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.012031361083, Press = 11.1706375294451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7859.7952 -7859.7952 -7941.292 -7941.292 315.40129 315.40129 23408.321 23408.321 -27.936318 -27.936318 8000 -7865.8524 -7865.8524 -7942.8185 -7942.8185 297.86698 297.86698 23412.654 23412.654 -1196.9777 -1196.9777 Loop time of 20.7328 on 1 procs for 1000 steps with 2000 atoms Performance: 4.167 ns/day, 5.759 hours/ns, 48.233 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.219 | 20.219 | 20.219 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12531 | 0.12531 | 0.12531 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.34438 | 0.34438 | 0.34438 | 0.0 | 1.66 Other | | 0.04378 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277190 ave 277190 max 277190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277190 Ave neighs/atom = 138.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.258583712528, Press = 25.5065013559206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7865.8524 -7865.8524 -7942.8185 -7942.8185 297.86698 297.86698 23412.654 23412.654 -1196.9777 -1196.9777 9000 -7858.5102 -7858.5102 -7941.5883 -7941.5883 321.52098 321.52098 23417.559 23417.559 -725.70971 -725.70971 Loop time of 20.5675 on 1 procs for 1000 steps with 2000 atoms Performance: 4.201 ns/day, 5.713 hours/ns, 48.621 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.955 | 19.955 | 19.955 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2365 | 0.2365 | 0.2365 | 0.0 | 1.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28204 | 0.28204 | 0.28204 | 0.0 | 1.37 Other | | 0.09409 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277304 ave 277304 max 277304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277304 Ave neighs/atom = 138.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.169281703312, Press = 21.180358074252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7858.5102 -7858.5102 -7941.5883 -7941.5883 321.52098 321.52098 23417.559 23417.559 -725.70971 -725.70971 10000 -7863.5804 -7863.5804 -7943.999 -7943.999 311.22845 311.22845 23366.946 23366.946 2162.3574 2162.3574 Loop time of 20.4963 on 1 procs for 1000 steps with 2000 atoms Performance: 4.215 ns/day, 5.693 hours/ns, 48.789 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.091 | 20.091 | 20.091 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11566 | 0.11566 | 0.11566 | 0.0 | 0.56 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.23606 | 0.23606 | 0.23606 | 0.0 | 1.15 Other | | 0.0537 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276874 ave 276874 max 276874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276874 Ave neighs/atom = 138.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.111847617449, Press = 21.2343711580862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7863.5804 -7863.5804 -7943.999 -7943.999 311.22845 311.22845 23366.946 23366.946 2162.3574 2162.3574 11000 -7859.0863 -7859.0863 -7940.7803 -7940.7803 316.16452 316.16452 23392.726 23392.726 933.3562 933.3562 Loop time of 20.0607 on 1 procs for 1000 steps with 2000 atoms Performance: 4.307 ns/day, 5.572 hours/ns, 49.849 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.764 | 19.764 | 19.764 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055511 | 0.055511 | 0.055511 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22749 | 0.22749 | 0.22749 | 0.0 | 1.13 Other | | 0.01329 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277612 ave 277612 max 277612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277612 Ave neighs/atom = 138.806 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.054394569909, Press = -2.86278350560654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7859.0863 -7859.0863 -7940.7803 -7940.7803 316.16452 316.16452 23392.726 23392.726 933.3562 933.3562 12000 -7863.7577 -7863.7577 -7941.0353 -7941.0353 299.07207 299.07207 23435.417 23435.417 -2272.6634 -2272.6634 Loop time of 20.7712 on 1 procs for 1000 steps with 2000 atoms Performance: 4.160 ns/day, 5.770 hours/ns, 48.144 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.228 | 20.228 | 20.228 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12733 | 0.12733 | 0.12733 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.36144 | 0.36144 | 0.36144 | 0.0 | 1.74 Other | | 0.05441 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277566 ave 277566 max 277566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277566 Ave neighs/atom = 138.783 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.834258400825, Press = 6.88007411731688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7863.7577 -7863.7577 -7941.0353 -7941.0353 299.07207 299.07207 23435.417 23435.417 -2272.6634 -2272.6634 13000 -7859.1779 -7859.1779 -7940.1927 -7940.1927 313.53577 313.53577 23415.16 23415.16 -698.02683 -698.02683 Loop time of 19.5616 on 1 procs for 1000 steps with 2000 atoms Performance: 4.417 ns/day, 5.434 hours/ns, 51.121 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.941 | 18.941 | 18.941 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15591 | 0.15591 | 0.15591 | 0.0 | 0.80 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.43069 | 0.43069 | 0.43069 | 0.0 | 2.20 Other | | 0.0336 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276852 ave 276852 max 276852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276852 Ave neighs/atom = 138.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.769363062952, Press = 15.1322860515455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7859.1779 -7859.1779 -7940.1927 -7940.1927 313.53577 313.53577 23415.16 23415.16 -698.02683 -698.02683 14000 -7861.1371 -7861.1371 -7942.6083 -7942.6083 315.30201 315.30201 23394.733 23394.733 203.96405 203.96405 Loop time of 19.5605 on 1 procs for 1000 steps with 2000 atoms Performance: 4.417 ns/day, 5.433 hours/ns, 51.123 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.217 | 19.217 | 19.217 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0965 | 0.0965 | 0.0965 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21338 | 0.21338 | 0.21338 | 0.0 | 1.09 Other | | 0.03371 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277392 ave 277392 max 277392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277392 Ave neighs/atom = 138.696 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.767609679614, Press = 7.56955960658952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7861.1371 -7861.1371 -7942.6083 -7942.6083 315.30201 315.30201 23394.733 23394.733 203.96405 203.96405 15000 -7858.2362 -7858.2362 -7941.0308 -7941.0308 320.42354 320.42354 23401.661 23401.661 -74.932327 -74.932327 Loop time of 19.1207 on 1 procs for 1000 steps with 2000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.299 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.72 | 18.72 | 18.72 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096814 | 0.096814 | 0.096814 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29056 | 0.29056 | 0.29056 | 0.0 | 1.52 Other | | 0.01367 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277390 ave 277390 max 277390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277390 Ave neighs/atom = 138.695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.950198418648, Press = 3.50358303656747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7858.2362 -7858.2362 -7941.0308 -7941.0308 320.42354 320.42354 23401.661 23401.661 -74.932327 -74.932327 16000 -7861.4444 -7861.4444 -7941.8943 -7941.8943 311.34911 311.34911 23411.657 23411.657 -676.83796 -676.83796 Loop time of 18.6104 on 1 procs for 1000 steps with 2000 atoms Performance: 4.643 ns/day, 5.170 hours/ns, 53.733 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.071 | 18.071 | 18.071 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095654 | 0.095654 | 0.095654 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.38993 | 0.38993 | 0.38993 | 0.0 | 2.10 Other | | 0.05352 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277240 ave 277240 max 277240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277240 Ave neighs/atom = 138.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.109746592214, Press = 3.68159746446531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7861.4444 -7861.4444 -7941.8943 -7941.8943 311.34911 311.34911 23411.657 23411.657 -676.83796 -676.83796 17000 -7859.1985 -7859.1985 -7940.0818 -7940.0818 313.02667 313.02667 23386.45 23386.45 1213.3531 1213.3531 Loop time of 17.2872 on 1 procs for 1000 steps with 2000 atoms Performance: 4.998 ns/day, 4.802 hours/ns, 57.846 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.946 | 16.946 | 16.946 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055856 | 0.055856 | 0.055856 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2278 | 0.2278 | 0.2278 | 0.0 | 1.32 Other | | 0.05751 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277072 ave 277072 max 277072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277072 Ave neighs/atom = 138.536 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.10050995341, Press = 10.7192183998424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7859.1985 -7859.1985 -7940.0818 -7940.0818 313.02667 313.02667 23386.45 23386.45 1213.3531 1213.3531 18000 -7858.5686 -7858.5686 -7941.7956 -7941.7956 322.09715 322.09715 23357.196 23357.196 3340.5388 3340.5388 Loop time of 17.0198 on 1 procs for 1000 steps with 2000 atoms Performance: 5.076 ns/day, 4.728 hours/ns, 58.755 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.679 | 16.679 | 16.679 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035832 | 0.035832 | 0.035832 | 0.0 | 0.21 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29175 | 0.29175 | 0.29175 | 0.0 | 1.71 Other | | 0.01366 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277656 ave 277656 max 277656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277656 Ave neighs/atom = 138.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.229932971938, Press = 1.53704015044669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7858.5686 -7858.5686 -7941.7956 -7941.7956 322.09715 322.09715 23357.196 23357.196 3340.5388 3340.5388 19000 -7865.5315 -7865.5315 -7944.7637 -7944.7637 306.63657 306.63657 23411.02 23411.02 -1129.5981 -1129.5981 Loop time of 17.9926 on 1 procs for 1000 steps with 2000 atoms Performance: 4.802 ns/day, 4.998 hours/ns, 55.579 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.469 | 17.469 | 17.469 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10693 | 0.10693 | 0.10693 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40271 | 0.40271 | 0.40271 | 0.0 | 2.24 Other | | 0.01375 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277734 ave 277734 max 277734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277734 Ave neighs/atom = 138.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.133263274567, Press = -0.194934926932846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7865.5315 -7865.5315 -7944.7637 -7944.7637 306.63657 306.63657 23411.02 23411.02 -1129.5981 -1129.5981 20000 -7858.7952 -7858.7952 -7939.4268 -7939.4268 312.05275 312.05275 23420.974 23420.974 -1006.4772 -1006.4772 Loop time of 16.6744 on 1 procs for 1000 steps with 2000 atoms Performance: 5.182 ns/day, 4.632 hours/ns, 59.972 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.333 | 16.333 | 16.333 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03539 | 0.03539 | 0.03539 | 0.0 | 0.21 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.25215 | 0.25215 | 0.25215 | 0.0 | 1.51 Other | | 0.05334 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277102 ave 277102 max 277102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277102 Ave neighs/atom = 138.551 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.107143033322, Press = 5.6116483439132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7858.7952 -7858.7952 -7939.4268 -7939.4268 312.05275 312.05275 23420.974 23420.974 -1006.4772 -1006.4772 21000 -7861.7261 -7861.7261 -7942.9538 -7942.9538 314.35973 314.35973 23375.588 23375.588 1728.6279 1728.6279 Loop time of 14.7037 on 1 procs for 1000 steps with 2000 atoms Performance: 5.876 ns/day, 4.084 hours/ns, 68.010 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.395 | 14.395 | 14.395 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11598 | 0.11598 | 0.11598 | 0.0 | 0.79 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17953 | 0.17953 | 0.17953 | 0.0 | 1.22 Other | | 0.01356 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277032 ave 277032 max 277032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277032 Ave neighs/atom = 138.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.06532039564, Press = 4.10154002135237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7861.7261 -7861.7261 -7942.9538 -7942.9538 314.35973 314.35973 23375.588 23375.588 1728.6279 1728.6279 22000 -7861.1242 -7861.1242 -7940.467 -7940.467 307.06511 307.06511 23400.833 23400.833 121.66315 121.66315 Loop time of 16.0923 on 1 procs for 1000 steps with 2000 atoms Performance: 5.369 ns/day, 4.470 hours/ns, 62.142 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.692 | 15.692 | 15.692 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075891 | 0.075891 | 0.075891 | 0.0 | 0.47 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2905 | 0.2905 | 0.2905 | 0.0 | 1.81 Other | | 0.03376 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277684 ave 277684 max 277684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277684 Ave neighs/atom = 138.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.062584142149, Press = -0.272643140529834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7861.1242 -7861.1242 -7940.467 -7940.467 307.06511 307.06511 23400.833 23400.833 121.66315 121.66315 23000 -7862.6118 -7862.6118 -7942.8058 -7942.8058 310.35914 310.35914 23430.578 23430.578 -2171.782 -2171.782 Loop time of 16.511 on 1 procs for 1000 steps with 2000 atoms Performance: 5.233 ns/day, 4.586 hours/ns, 60.566 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.159 | 16.159 | 16.159 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036435 | 0.036435 | 0.036435 | 0.0 | 0.22 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.27172 | 0.27172 | 0.27172 | 0.0 | 1.65 Other | | 0.04374 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277470 ave 277470 max 277470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277470 Ave neighs/atom = 138.735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.988332627748, Press = 1.68557436339809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7862.6118 -7862.6118 -7942.8058 -7942.8058 310.35914 310.35914 23430.578 23430.578 -2171.782 -2171.782 24000 -7859.9628 -7859.9628 -7940.2293 -7940.2293 310.63974 310.63974 23405.014 23405.014 -76.780095 -76.780095 Loop time of 16.2226 on 1 procs for 1000 steps with 2000 atoms Performance: 5.326 ns/day, 4.506 hours/ns, 61.642 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.757 | 15.757 | 15.757 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15837 | 0.15837 | 0.15837 | 0.0 | 0.98 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25287 | 0.25287 | 0.25287 | 0.0 | 1.56 Other | | 0.0543 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276750 ave 276750 max 276750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276750 Ave neighs/atom = 138.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.075133914355, Press = 5.5023321531064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7859.9628 -7859.9628 -7940.2293 -7940.2293 310.63974 310.63974 23405.014 23405.014 -76.780095 -76.780095 25000 -7858.1561 -7858.1561 -7939.3575 -7939.3575 314.25789 314.25789 23383.268 23383.268 1554.8177 1554.8177 Loop time of 16.2704 on 1 procs for 1000 steps with 2000 atoms Performance: 5.310 ns/day, 4.520 hours/ns, 61.461 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.747 | 15.747 | 15.747 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096678 | 0.096678 | 0.096678 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35242 | 0.35242 | 0.35242 | 0.0 | 2.17 Other | | 0.07456 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277484 ave 277484 max 277484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277484 Ave neighs/atom = 138.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.173366609422, Press = 2.25790653038839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7858.1561 -7858.1561 -7939.3575 -7939.3575 314.25789 314.25789 23383.268 23383.268 1554.8177 1554.8177 26000 -7859.9129 -7859.9129 -7939.7098 -7939.7098 308.82212 308.82212 23450.187 23450.187 -3036.7786 -3036.7786 Loop time of 14.7149 on 1 procs for 1000 steps with 2000 atoms Performance: 5.872 ns/day, 4.087 hours/ns, 67.958 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.456 | 14.456 | 14.456 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055264 | 0.055264 | 0.055264 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19038 | 0.19038 | 0.19038 | 0.0 | 1.29 Other | | 0.01362 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277826 ave 277826 max 277826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277826 Ave neighs/atom = 138.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.250541327036, Press = -4.19029349526375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7859.9129 -7859.9129 -7939.7098 -7939.7098 308.82212 308.82212 23450.187 23450.187 -3036.7786 -3036.7786 27000 -7856.5127 -7856.5127 -7937.539 -7937.539 313.5802 313.5802 23452.464 23452.464 -2734.223 -2734.223 Loop time of 14.7802 on 1 procs for 1000 steps with 2000 atoms Performance: 5.846 ns/day, 4.106 hours/ns, 67.658 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.408 | 14.408 | 14.408 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12907 | 0.12907 | 0.12907 | 0.0 | 0.87 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.20996 | 0.20996 | 0.20996 | 0.0 | 1.42 Other | | 0.03325 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276944 ave 276944 max 276944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276944 Ave neighs/atom = 138.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.416963856049, Press = 6.25136936730971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7856.5127 -7856.5127 -7937.539 -7937.539 313.5802 313.5802 23452.464 23452.464 -2734.223 -2734.223 28000 -7862.0285 -7862.0285 -7942.2882 -7942.2882 310.61309 310.61309 23404.162 23404.162 -213.56569 -213.56569 Loop time of 14.3107 on 1 procs for 1000 steps with 2000 atoms Performance: 6.037 ns/day, 3.975 hours/ns, 69.878 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.023 | 14.023 | 14.023 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055091 | 0.055091 | 0.055091 | 0.0 | 0.38 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.1998 | 0.1998 | 0.1998 | 0.0 | 1.40 Other | | 0.03326 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276944 ave 276944 max 276944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276944 Ave neighs/atom = 138.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.473472219008, Press = 5.30839655998877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7862.0285 -7862.0285 -7942.2882 -7942.2882 310.61309 310.61309 23404.162 23404.162 -213.56569 -213.56569 29000 -7860.021 -7860.021 -7939.3171 -7939.3171 306.88388 306.88388 23398.192 23398.192 642.45211 642.45211 Loop time of 13.7565 on 1 procs for 1000 steps with 2000 atoms Performance: 6.281 ns/day, 3.821 hours/ns, 72.693 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.382 | 13.382 | 13.382 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076025 | 0.076025 | 0.076025 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21083 | 0.21083 | 0.21083 | 0.0 | 1.53 Other | | 0.08751 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277152 ave 277152 max 277152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277152 Ave neighs/atom = 138.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.373734175535, Press = 3.70368788818051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7860.021 -7860.021 -7939.3171 -7939.3171 306.88388 306.88388 23398.192 23398.192 642.45211 642.45211 30000 -7863.4225 -7863.4225 -7941.8904 -7941.8904 303.67902 303.67902 23386.277 23386.277 901.48417 901.48417 Loop time of 14.6905 on 1 procs for 1000 steps with 2000 atoms Performance: 5.881 ns/day, 4.081 hours/ns, 68.071 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.42 | 14.42 | 14.42 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076026 | 0.076026 | 0.076026 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18091 | 0.18091 | 0.18091 | 0.0 | 1.23 Other | | 0.01325 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277458 ave 277458 max 277458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277458 Ave neighs/atom = 138.729 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.365763952555, Press = 2.14461619905195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7863.4225 -7863.4225 -7941.8904 -7941.8904 303.67902 303.67902 23386.277 23386.277 901.48417 901.48417 31000 -7861.7396 -7861.7396 -7943.0791 -7943.0791 314.79239 314.79239 23438.444 23438.444 -2714.2235 -2714.2235 Loop time of 14.0456 on 1 procs for 1000 steps with 2000 atoms Performance: 6.151 ns/day, 3.902 hours/ns, 71.197 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.805 | 13.805 | 13.805 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055456 | 0.055456 | 0.055456 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1714 | 0.1714 | 0.1714 | 0.0 | 1.22 Other | | 0.01346 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277426 ave 277426 max 277426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277426 Ave neighs/atom = 138.713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.341160762414, Press = 0.672566213754944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7861.7396 -7861.7396 -7943.0791 -7943.0791 314.79239 314.79239 23438.444 23438.444 -2714.2235 -2714.2235 32000 -7857.9832 -7857.9832 -7937.4314 -7937.4314 307.47255 307.47255 23428.297 23428.297 -1442.9355 -1442.9355 Loop time of 14.2343 on 1 procs for 1000 steps with 2000 atoms Performance: 6.070 ns/day, 3.954 hours/ns, 70.253 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.956 | 13.956 | 13.956 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094192 | 0.094192 | 0.094192 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17051 | 0.17051 | 0.17051 | 0.0 | 1.20 Other | | 0.01378 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276686 ave 276686 max 276686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276686 Ave neighs/atom = 138.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.349196035345, Press = 6.48003711100942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7857.9832 -7857.9832 -7937.4314 -7937.4314 307.47255 307.47255 23428.297 23428.297 -1442.9355 -1442.9355 33000 -7864.7913 -7864.7913 -7942.6526 -7942.6526 301.33106 301.33106 23355.157 23355.157 3305.5185 3305.5185 Loop time of 14.186 on 1 procs for 1000 steps with 2000 atoms Performance: 6.090 ns/day, 3.941 hours/ns, 70.492 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.947 | 13.947 | 13.947 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095416 | 0.095416 | 0.095416 | 0.0 | 0.67 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11022 | 0.11022 | 0.11022 | 0.0 | 0.78 Other | | 0.03328 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277286 ave 277286 max 277286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277286 Ave neighs/atom = 138.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.341764022195, Press = 4.05571428177844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7864.7913 -7864.7913 -7942.6526 -7942.6526 301.33106 301.33106 23355.157 23355.157 3305.5185 3305.5185 34000 -7857.9325 -7857.9325 -7940.318 -7940.318 318.8403 318.8403 23387.89 23387.89 1125.07 1125.07 Loop time of 13.8215 on 1 procs for 1000 steps with 2000 atoms Performance: 6.251 ns/day, 3.839 hours/ns, 72.351 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.542 | 13.542 | 13.542 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035327 | 0.035327 | 0.035327 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23007 | 0.23007 | 0.23007 | 0.0 | 1.66 Other | | 0.01377 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277712 ave 277712 max 277712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277712 Ave neighs/atom = 138.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.302967205249, Press = 1.32142177759203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7857.9325 -7857.9325 -7940.318 -7940.318 318.8403 318.8403 23387.89 23387.89 1125.07 1125.07 35000 -7862.3561 -7862.3561 -7942.5082 -7942.5082 310.19668 310.19668 23429.183 23429.183 -1679.6695 -1679.6695 Loop time of 13.7019 on 1 procs for 1000 steps with 2000 atoms Performance: 6.306 ns/day, 3.806 hours/ns, 72.983 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.38 | 13.38 | 13.38 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09619 | 0.09619 | 0.09619 | 0.0 | 0.70 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1919 | 0.1919 | 0.1919 | 0.0 | 1.40 Other | | 0.03385 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277534 ave 277534 max 277534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277534 Ave neighs/atom = 138.767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.318078866907, Press = 2.45836908347841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7862.3561 -7862.3561 -7942.5082 -7942.5082 310.19668 310.19668 23429.183 23429.183 -1679.6695 -1679.6695 36000 -7857.8609 -7857.8609 -7939.4878 -7939.4878 315.90453 315.90453 23394.465 23394.465 1071.8663 1071.8663 Loop time of 14.0568 on 1 procs for 1000 steps with 2000 atoms Performance: 6.146 ns/day, 3.905 hours/ns, 71.140 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.77 | 13.77 | 13.77 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054603 | 0.054603 | 0.054603 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21826 | 0.21826 | 0.21826 | 0.0 | 1.55 Other | | 0.01402 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276934 ave 276934 max 276934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276934 Ave neighs/atom = 138.467 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.282308025527, Press = 4.18958458365272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7857.8609 -7857.8609 -7939.4878 -7939.4878 315.90453 315.90453 23394.465 23394.465 1071.8663 1071.8663 37000 -7859.2692 -7859.2692 -7939.1481 -7939.1481 309.13936 309.13936 23323.497 23323.497 5589.7818 5589.7818 Loop time of 15.0637 on 1 procs for 1000 steps with 2000 atoms Performance: 5.736 ns/day, 4.184 hours/ns, 66.385 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.618 | 14.618 | 14.618 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096038 | 0.096038 | 0.096038 | 0.0 | 0.64 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.31606 | 0.31606 | 0.31606 | 0.0 | 2.10 Other | | 0.03386 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277368 ave 277368 max 277368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277368 Ave neighs/atom = 138.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.257067931331, Press = 1.52094126732557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7859.2692 -7859.2692 -7939.1481 -7939.1481 309.13936 309.13936 23323.497 23323.497 5589.7818 5589.7818 38000 -7860.6847 -7860.6847 -7942.5034 -7942.5034 316.64687 316.64687 23420.055 23420.055 -1391.638 -1391.638 Loop time of 11.8936 on 1 procs for 1000 steps with 2000 atoms Performance: 7.264 ns/day, 3.304 hours/ns, 84.079 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.588 | 11.588 | 11.588 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057313 | 0.057313 | 0.057313 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21385 | 0.21385 | 0.21385 | 0.0 | 1.80 Other | | 0.03452 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278418 ave 278418 max 278418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278418 Ave neighs/atom = 139.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.189350979282, Press = 0.0396136782963146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7860.6847 -7860.6847 -7942.5034 -7942.5034 316.64687 316.64687 23420.055 23420.055 -1391.638 -1391.638 39000 -7862.2594 -7862.2594 -7941.6332 -7941.6332 307.18452 307.18452 23418.57 23418.57 -1197.9092 -1197.9092 Loop time of 12.8901 on 1 procs for 1000 steps with 2000 atoms Performance: 6.703 ns/day, 3.581 hours/ns, 77.579 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.664 | 12.664 | 12.664 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037899 | 0.037899 | 0.037899 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15418 | 0.15418 | 0.15418 | 0.0 | 1.20 Other | | 0.03403 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276910 ave 276910 max 276910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276910 Ave neighs/atom = 138.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.199883287122, Press = 2.44509588771918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7862.2594 -7862.2594 -7941.6332 -7941.6332 307.18452 307.18452 23418.57 23418.57 -1197.9092 -1197.9092 40000 -7857.2365 -7857.2365 -7940.8714 -7940.8714 323.6757 323.6757 23400.74 23400.74 598.02682 598.02682 Loop time of 14.8039 on 1 procs for 1000 steps with 2000 atoms Performance: 5.836 ns/day, 4.112 hours/ns, 67.550 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.448 | 14.448 | 14.448 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057913 | 0.057913 | 0.057913 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28318 | 0.28318 | 0.28318 | 0.0 | 1.91 Other | | 0.01433 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277156 ave 277156 max 277156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277156 Ave neighs/atom = 138.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.272610503842, Press = 2.21836125331525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7857.2365 -7857.2365 -7940.8714 -7940.8714 323.6757 323.6757 23400.74 23400.74 598.02682 598.02682 41000 -7859.3277 -7859.3277 -7938.3901 -7938.3901 305.97963 305.97963 23390.302 23390.302 1165.9785 1165.9785 Loop time of 16.7875 on 1 procs for 1000 steps with 2000 atoms Performance: 5.147 ns/day, 4.663 hours/ns, 59.568 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.436 | 16.436 | 16.436 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13923 | 0.13923 | 0.13923 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19725 | 0.19725 | 0.19725 | 0.0 | 1.17 Other | | 0.01526 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277198 ave 277198 max 277198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277198 Ave neighs/atom = 138.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.320349537057, Press = 1.0989427306524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7859.3277 -7859.3277 -7938.3901 -7938.3901 305.97963 305.97963 23390.302 23390.302 1165.9785 1165.9785 42000 -7860.2258 -7860.2258 -7941.7624 -7941.7624 315.5554 315.5554 23438.818 23438.818 -2139.5854 -2139.5854 Loop time of 16.6618 on 1 procs for 1000 steps with 2000 atoms Performance: 5.185 ns/day, 4.628 hours/ns, 60.017 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.253 | 16.253 | 16.253 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0589 | 0.0589 | 0.0589 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28517 | 0.28517 | 0.28517 | 0.0 | 1.71 Other | | 0.0647 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277662 ave 277662 max 277662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277662 Ave neighs/atom = 138.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.403670033291, Press = -0.23928828149003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7860.2258 -7860.2258 -7941.7624 -7941.7624 315.5554 315.5554 23438.818 23438.818 -2139.5854 -2139.5854 43000 -7859.4165 -7859.4165 -7939.6295 -7939.6295 310.43243 310.43243 23438.57 23438.57 -2424.7922 -2424.7922 Loop time of 17.0475 on 1 procs for 1000 steps with 2000 atoms Performance: 5.068 ns/day, 4.735 hours/ns, 58.660 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.82 | 16.82 | 16.82 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058911 | 0.058911 | 0.058911 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13352 | 0.13352 | 0.13352 | 0.0 | 0.78 Other | | 0.03457 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276604 ave 276604 max 276604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276604 Ave neighs/atom = 138.302 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.426042579716, Press = 3.41722672001087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7859.4165 -7859.4165 -7939.6295 -7939.6295 310.43243 310.43243 23438.57 23438.57 -2424.7922 -2424.7922 44000 -7861.9506 -7861.9506 -7942.4484 -7942.4484 311.53475 311.53475 23372.489 23372.489 2013.1139 2013.1139 Loop time of 15.795 on 1 procs for 1000 steps with 2000 atoms Performance: 5.470 ns/day, 4.387 hours/ns, 63.311 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.402 | 15.402 | 15.402 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056929 | 0.056929 | 0.056929 | 0.0 | 0.36 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.26054 | 0.26054 | 0.26054 | 0.0 | 1.65 Other | | 0.07504 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277058 ave 277058 max 277058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277058 Ave neighs/atom = 138.529 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.410588226639, Press = 2.92430716499638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7861.9506 -7861.9506 -7942.4484 -7942.4484 311.53475 311.53475 23372.489 23372.489 2013.1139 2013.1139 45000 -7857.4649 -7857.4649 -7937.8688 -7937.8688 311.17114 311.17114 23386.177 23386.177 1477.8951 1477.8951 Loop time of 15.4373 on 1 procs for 1000 steps with 2000 atoms Performance: 5.597 ns/day, 4.288 hours/ns, 64.778 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.055 | 15.055 | 15.055 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1366 | 0.1366 | 0.1366 | 0.0 | 0.88 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21218 | 0.21218 | 0.21218 | 0.0 | 1.37 Other | | 0.03393 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277654 ave 277654 max 277654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277654 Ave neighs/atom = 138.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.387074221944, Press = 1.39633014594579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7857.4649 -7857.4649 -7937.8688 -7937.8688 311.17114 311.17114 23386.177 23386.177 1477.8951 1477.8951 46000 -7860.1417 -7860.1417 -7939.8628 -7939.8628 308.52902 308.52902 23424.281 23424.281 -1510.5992 -1510.5992 Loop time of 16.5288 on 1 procs for 1000 steps with 2000 atoms Performance: 5.227 ns/day, 4.591 hours/ns, 60.501 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.24 | 16.24 | 16.24 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11769 | 0.11769 | 0.11769 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15537 | 0.15537 | 0.15537 | 0.0 | 0.94 Other | | 0.01552 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277680 ave 277680 max 277680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277680 Ave neighs/atom = 138.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.430192434298, Press = 0.779395354121754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7860.1417 -7860.1417 -7939.8628 -7939.8628 308.52902 308.52902 23424.281 23424.281 -1510.5992 -1510.5992 47000 -7860.4699 -7860.4699 -7939.9753 -7939.9753 307.69409 307.69409 23418.881 23418.881 -1065.0304 -1065.0304 Loop time of 16.2634 on 1 procs for 1000 steps with 2000 atoms Performance: 5.313 ns/day, 4.518 hours/ns, 61.488 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.76 | 15.76 | 15.76 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096944 | 0.096944 | 0.096944 | 0.0 | 0.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35218 | 0.35218 | 0.35218 | 0.0 | 2.17 Other | | 0.05416 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277354 ave 277354 max 277354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277354 Ave neighs/atom = 138.677 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.526402142331, Press = 3.5835370462294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7860.4699 -7860.4699 -7939.9753 -7939.9753 307.69409 307.69409 23418.881 23418.881 -1065.0304 -1065.0304 48000 -7857.6482 -7857.6482 -7940.0063 -7940.0063 318.73472 318.73472 23376.763 23376.763 1532.2637 1532.2637 Loop time of 15.9909 on 1 procs for 1000 steps with 2000 atoms Performance: 5.403 ns/day, 4.442 hours/ns, 62.536 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.623 | 15.623 | 15.623 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15805 | 0.15805 | 0.15805 | 0.0 | 0.99 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17537 | 0.17537 | 0.17537 | 0.0 | 1.10 Other | | 0.03445 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277066 ave 277066 max 277066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277066 Ave neighs/atom = 138.533 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.562964396322, Press = 2.39608208883914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7857.6482 -7857.6482 -7940.0063 -7940.0063 318.73472 318.73472 23376.763 23376.763 1532.2637 1532.2637 49000 -7859.8703 -7859.8703 -7942.6185 -7942.6185 320.24437 320.24437 23393.444 23393.444 632.09438 632.09438 Loop time of 16.1908 on 1 procs for 1000 steps with 2000 atoms Performance: 5.336 ns/day, 4.497 hours/ns, 61.764 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.685 | 15.685 | 15.685 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11784 | 0.11784 | 0.11784 | 0.0 | 0.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31199 | 0.31199 | 0.31199 | 0.0 | 1.93 Other | | 0.07578 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277882 ave 277882 max 277882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277882 Ave neighs/atom = 138.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.564628134955, Press = 0.35851708576513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7859.8703 -7859.8703 -7942.6185 -7942.6185 320.24437 320.24437 23393.444 23393.444 632.09438 632.09438 50000 -7860.6001 -7860.6001 -7942.25 -7942.25 315.99328 315.99328 23431.748 23431.748 -2247.7867 -2247.7867 Loop time of 15.6087 on 1 procs for 1000 steps with 2000 atoms Performance: 5.535 ns/day, 4.336 hours/ns, 64.067 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.344 | 15.344 | 15.344 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05669 | 0.05669 | 0.05669 | 0.0 | 0.36 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19335 | 0.19335 | 0.19335 | 0.0 | 1.24 Other | | 0.01451 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277362 ave 277362 max 277362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277362 Ave neighs/atom = 138.681 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.639544454839, Press = 1.27627036640763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7860.6001 -7860.6001 -7942.25 -7942.25 315.99328 315.99328 23431.748 23431.748 -2247.7867 -2247.7867 51000 -7857.4424 -7857.4424 -7939.112 -7939.112 316.06979 316.06979 23414.906 23414.906 -738.15762 -738.15762 Loop time of 15.5128 on 1 procs for 1000 steps with 2000 atoms Performance: 5.570 ns/day, 4.309 hours/ns, 64.463 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.179 | 15.179 | 15.179 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087245 | 0.087245 | 0.087245 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23225 | 0.23225 | 0.23225 | 0.0 | 1.50 Other | | 0.01451 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276666 ave 276666 max 276666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276666 Ave neighs/atom = 138.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.650666097313, Press = 4.36645051945536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7857.4424 -7857.4424 -7939.112 -7939.112 316.06979 316.06979 23414.906 23414.906 -738.15762 -738.15762 52000 -7860.7327 -7860.7327 -7940.8385 -7940.8385 310.01769 310.01769 23362.053 23362.053 2696.554 2696.554 Loop time of 14.4133 on 1 procs for 1000 steps with 2000 atoms Performance: 5.994 ns/day, 4.004 hours/ns, 69.380 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.09 | 14.09 | 14.09 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056972 | 0.056972 | 0.056972 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25197 | 0.25197 | 0.25197 | 0.0 | 1.75 Other | | 0.01412 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277286 ave 277286 max 277286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277286 Ave neighs/atom = 138.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.708361981366, Press = 1.58540704847577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7860.7327 -7860.7327 -7940.8385 -7940.8385 310.01769 310.01769 23362.053 23362.053 2696.554 2696.554 53000 -7854.3049 -7854.3049 -7936.7947 -7936.7947 319.24402 319.24402 23416.7 23416.7 -544.47833 -544.47833 Loop time of 14.3387 on 1 procs for 1000 steps with 2000 atoms Performance: 6.026 ns/day, 3.983 hours/ns, 69.741 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.114 | 14.114 | 14.114 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05735 | 0.05735 | 0.05735 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13216 | 0.13216 | 0.13216 | 0.0 | 0.92 Other | | 0.03515 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277734 ave 277734 max 277734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277734 Ave neighs/atom = 138.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.764991868035, Press = 0.749681687029598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7854.3049 -7854.3049 -7936.7947 -7936.7947 319.24402 319.24402 23416.7 23416.7 -544.47833 -544.47833 54000 -7859.7485 -7859.7485 -7940.2736 -7940.2736 311.6402 311.6402 23420.127 23420.127 -1064.5043 -1064.5043 Loop time of 14.5685 on 1 procs for 1000 steps with 2000 atoms Performance: 5.931 ns/day, 4.047 hours/ns, 68.641 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.324 | 14.324 | 14.324 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07738 | 0.07738 | 0.07738 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15292 | 0.15292 | 0.15292 | 0.0 | 1.05 Other | | 0.01441 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277396 ave 277396 max 277396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277396 Ave neighs/atom = 138.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.801829834683, Press = 2.23674260800771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7859.7485 -7859.7485 -7940.2736 -7940.2736 311.6402 311.6402 23420.127 23420.127 -1064.5043 -1064.5043 55000 -7862.7719 -7862.7719 -7941.5837 -7941.5837 305.0098 305.0098 23376.478 23376.478 1441.1034 1441.1034 Loop time of 13.7167 on 1 procs for 1000 steps with 2000 atoms Performance: 6.299 ns/day, 3.810 hours/ns, 72.904 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.356 | 13.356 | 13.356 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037674 | 0.037674 | 0.037674 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26873 | 0.26873 | 0.26873 | 0.0 | 1.96 Other | | 0.054 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277180 ave 277180 max 277180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277180 Ave neighs/atom = 138.59 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.79826693463, Press = 2.79448584672815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7862.7719 -7862.7719 -7941.5837 -7941.5837 305.0098 305.0098 23376.478 23376.478 1441.1034 1441.1034 56000 -7859.4314 -7859.4314 -7941.0864 -7941.0864 316.01342 316.01342 23355.905 23355.905 3358.617 3358.617 Loop time of 13.8531 on 1 procs for 1000 steps with 2000 atoms Performance: 6.237 ns/day, 3.848 hours/ns, 72.186 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.539 | 13.539 | 13.539 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056584 | 0.056584 | 0.056584 | 0.0 | 0.41 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.22277 | 0.22277 | 0.22277 | 0.0 | 1.61 Other | | 0.03419 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277386 ave 277386 max 277386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277386 Ave neighs/atom = 138.693 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.758888706223, Press = 1.24885697849115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7859.4314 -7859.4314 -7941.0864 -7941.0864 316.01342 316.01342 23355.905 23355.905 3358.617 3358.617 57000 -7860.7408 -7860.7408 -7941.6654 -7941.6654 313.18664 313.18664 23410.846 23410.846 -658.01681 -658.01681 Loop time of 14.0595 on 1 procs for 1000 steps with 2000 atoms Performance: 6.145 ns/day, 3.905 hours/ns, 71.126 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.626 | 13.626 | 13.626 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11696 | 0.11696 | 0.11696 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28222 | 0.28222 | 0.28222 | 0.0 | 2.01 Other | | 0.03429 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277802 ave 277802 max 277802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277802 Ave neighs/atom = 138.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.779620986099, Press = 0.397609045872529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7860.7408 -7860.7408 -7941.6654 -7941.6654 313.18664 313.18664 23410.846 23410.846 -658.01681 -658.01681 58000 -7861.6401 -7861.6401 -7939.5971 -7939.5971 301.70202 301.70202 23415.219 23415.219 -725.2266 -725.2266 Loop time of 14.1911 on 1 procs for 1000 steps with 2000 atoms Performance: 6.088 ns/day, 3.942 hours/ns, 70.467 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.874 | 13.874 | 13.874 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11824 | 0.11824 | 0.11824 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17354 | 0.17354 | 0.17354 | 0.0 | 1.22 Other | | 0.02543 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276924 ave 276924 max 276924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276924 Ave neighs/atom = 138.462 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.782852730178, Press = 1.37781151235815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7861.6401 -7861.6401 -7939.5971 -7939.5971 301.70202 301.70202 23415.219 23415.219 -725.2266 -725.2266 59000 -7858.3873 -7858.3873 -7939.6634 -7939.6634 314.54674 314.54674 23399.39 23399.39 250.36963 250.36963 Loop time of 13.7004 on 1 procs for 1000 steps with 2000 atoms Performance: 6.306 ns/day, 3.806 hours/ns, 72.990 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.443 | 13.443 | 13.443 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05715 | 0.05715 | 0.05715 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18528 | 0.18528 | 0.18528 | 0.0 | 1.35 Other | | 0.01469 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276916 ave 276916 max 276916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276916 Ave neighs/atom = 138.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.835236457234, Press = 1.89210771880477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7858.3873 -7858.3873 -7939.6634 -7939.6634 314.54674 314.54674 23399.39 23399.39 250.36963 250.36963 60000 -7858.2871 -7858.2871 -7940.2878 -7940.2878 317.35121 317.35121 23374.15 23374.15 2224.4605 2224.4605 Loop time of 14.6964 on 1 procs for 1000 steps with 2000 atoms Performance: 5.879 ns/day, 4.082 hours/ns, 68.044 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.426 | 14.426 | 14.426 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10905 | 0.10905 | 0.10905 | 0.0 | 0.74 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14585 | 0.14585 | 0.14585 | 0.0 | 0.99 Other | | 0.01502 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277316 ave 277316 max 277316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277316 Ave neighs/atom = 138.658 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.861597419821, Press = 1.19167817077159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7858.2871 -7858.2871 -7940.2878 -7940.2878 317.35121 317.35121 23374.15 23374.15 2224.4605 2224.4605 61000 -7859.0789 -7859.0789 -7940.5911 -7940.5911 315.46032 315.46032 23431.286 23431.286 -1813.699 -1813.699 Loop time of 13.9929 on 1 procs for 1000 steps with 2000 atoms Performance: 6.175 ns/day, 3.887 hours/ns, 71.465 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.744 | 13.744 | 13.744 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059063 | 0.059063 | 0.059063 | 0.0 | 0.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17493 | 0.17493 | 0.17493 | 0.0 | 1.25 Other | | 0.01496 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277482 ave 277482 max 277482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277482 Ave neighs/atom = 138.741 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.911573971721, Press = -0.940014717309389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7859.0789 -7859.0789 -7940.5911 -7940.5911 315.46032 315.46032 23431.286 23431.286 -1813.699 -1813.699 62000 -7860.6229 -7860.6229 -7940.0442 -7940.0442 307.36862 307.36862 23443.141 23443.141 -2986.4354 -2986.4354 Loop time of 13.7916 on 1 procs for 1000 steps with 2000 atoms Performance: 6.265 ns/day, 3.831 hours/ns, 72.508 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.493 | 13.493 | 13.493 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061974 | 0.061974 | 0.061974 | 0.0 | 0.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20446 | 0.20446 | 0.20446 | 0.0 | 1.48 Other | | 0.03194 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276940 ave 276940 max 276940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276940 Ave neighs/atom = 138.47 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.940282496768, Press = 1.85347025260689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7860.6229 -7860.6229 -7940.0442 -7940.0442 307.36862 307.36862 23443.141 23443.141 -2986.4354 -2986.4354 63000 -7862.7387 -7862.7387 -7942.185 -7942.185 307.46556 307.46556 23392.555 23392.555 435.92156 435.92156 Loop time of 13.3086 on 1 procs for 1000 steps with 2000 atoms Performance: 6.492 ns/day, 3.697 hours/ns, 75.140 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.967 | 12.967 | 12.967 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078196 | 0.078196 | 0.078196 | 0.0 | 0.59 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.24952 | 0.24952 | 0.24952 | 0.0 | 1.87 Other | | 0.0143 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276900 ave 276900 max 276900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276900 Ave neighs/atom = 138.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.970896654395, Press = 2.42595002183186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7862.7387 -7862.7387 -7942.185 -7942.185 307.46556 307.46556 23392.555 23392.555 435.92156 435.92156 64000 -7858.5085 -7858.5085 -7940.1204 -7940.1204 315.84645 315.84645 23384.088 23384.088 925.89736 925.89736 Loop time of 13.2135 on 1 procs for 1000 steps with 2000 atoms Performance: 6.539 ns/day, 3.670 hours/ns, 75.680 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.861 | 12.861 | 12.861 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05801 | 0.05801 | 0.05801 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26014 | 0.26014 | 0.26014 | 0.0 | 1.97 Other | | 0.03435 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277258 ave 277258 max 277258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277258 Ave neighs/atom = 138.629 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.971358505302, Press = 0.675023408292587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7858.5085 -7858.5085 -7940.1204 -7940.1204 315.84645 315.84645 23384.088 23384.088 925.89736 925.89736 65000 -7861.43 -7861.43 -7942.7253 -7942.7253 314.62091 314.62091 23427.264 23427.264 -1980.3252 -1980.3252 Loop time of 13.3099 on 1 procs for 1000 steps with 2000 atoms Performance: 6.491 ns/day, 3.697 hours/ns, 75.132 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.004 | 13.004 | 13.004 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.91 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15418 | 0.15418 | 0.15418 | 0.0 | 1.16 Other | | 0.03037 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277522 ave 277522 max 277522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277522 Ave neighs/atom = 138.761 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.992686112919, Press = 1.23543144304849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7861.43 -7861.43 -7942.7253 -7942.7253 314.62091 314.62091 23427.264 23427.264 -1980.3252 -1980.3252 66000 -7857.4312 -7857.4312 -7939.4274 -7939.4274 317.33395 317.33395 23412.121 23412.121 -478.02388 -478.02388 Loop time of 13.1742 on 1 procs for 1000 steps with 2000 atoms Performance: 6.558 ns/day, 3.659 hours/ns, 75.906 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.857 | 12.857 | 12.857 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091758 | 0.091758 | 0.091758 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17051 | 0.17051 | 0.17051 | 0.0 | 1.29 Other | | 0.05442 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276944 ave 276944 max 276944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276944 Ave neighs/atom = 138.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.02486336689, Press = 2.76794960704191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7857.4312 -7857.4312 -7939.4274 -7939.4274 317.33395 317.33395 23412.121 23412.121 -478.02388 -478.02388 67000 -7863.6513 -7863.6513 -7945.3071 -7945.3071 316.01662 316.01662 23316.522 23316.522 5412.7005 5412.7005 Loop time of 13.1417 on 1 procs for 1000 steps with 2000 atoms Performance: 6.574 ns/day, 3.650 hours/ns, 76.094 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.81 | 12.81 | 12.81 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1164 | 0.1164 | 0.1164 | 0.0 | 0.89 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.2003 | 0.2003 | 0.2003 | 0.0 | 1.52 Other | | 0.0147 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277410 ave 277410 max 277410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277410 Ave neighs/atom = 138.705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.996581147841, Press = 1.44702228809554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7863.6513 -7863.6513 -7945.3071 -7945.3071 316.01662 316.01662 23316.522 23316.522 5412.7005 5412.7005 68000 -7860.3093 -7860.3093 -7941.2593 -7941.2593 313.28484 313.28484 23399.489 23399.489 146.24878 146.24878 Loop time of 13.206 on 1 procs for 1000 steps with 2000 atoms Performance: 6.542 ns/day, 3.668 hours/ns, 75.723 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.822 | 12.822 | 12.822 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12056 | 0.12056 | 0.12056 | 0.0 | 0.91 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.24828 | 0.24828 | 0.24828 | 0.0 | 1.88 Other | | 0.01515 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278016 ave 278016 max 278016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278016 Ave neighs/atom = 139.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.986662608642, Press = 0.562559670641474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7860.3093 -7860.3093 -7941.2593 -7941.2593 313.28484 313.28484 23399.489 23399.489 146.24878 146.24878 69000 -7855.5487 -7855.5487 -7937.3583 -7937.3583 316.61196 316.61196 23428.47 23428.47 -1390.7728 -1390.7728 Loop time of 11.7794 on 1 procs for 1000 steps with 2000 atoms Performance: 7.335 ns/day, 3.272 hours/ns, 84.894 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.497 | 11.497 | 11.497 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12011 | 0.12011 | 0.12011 | 0.0 | 1.02 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14774 | 0.14774 | 0.14774 | 0.0 | 1.25 Other | | 0.01468 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277466 ave 277466 max 277466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277466 Ave neighs/atom = 138.733 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.005515422032, Press = 1.42465296288803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7855.5487 -7855.5487 -7937.3583 -7937.3583 316.61196 316.61196 23428.47 23428.47 -1390.7728 -1390.7728 70000 -7860.4947 -7860.4947 -7941.7806 -7941.7806 314.58463 314.58463 23419.688 23419.688 -1198.8892 -1198.8892 Loop time of 11.8567 on 1 procs for 1000 steps with 2000 atoms Performance: 7.287 ns/day, 3.294 hours/ns, 84.340 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.562 | 11.562 | 11.562 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056723 | 0.056723 | 0.056723 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22353 | 0.22353 | 0.22353 | 0.0 | 1.89 Other | | 0.01426 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277230 ave 277230 max 277230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277230 Ave neighs/atom = 138.615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.034876363748, Press = 2.21907474511867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7860.4947 -7860.4947 -7941.7806 -7941.7806 314.58463 314.58463 23419.688 23419.688 -1198.8892 -1198.8892 71000 -7858.2037 -7858.2037 -7939.4991 -7939.4991 314.6217 314.6217 23359.757 23359.757 3168.7848 3168.7848 Loop time of 11.2198 on 1 procs for 1000 steps with 2000 atoms Performance: 7.701 ns/day, 3.117 hours/ns, 89.128 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.998 | 10.998 | 10.998 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03851 | 0.03851 | 0.03851 | 0.0 | 0.34 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.13253 | 0.13253 | 0.13253 | 0.0 | 1.18 Other | | 0.05118 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277120 ave 277120 max 277120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277120 Ave neighs/atom = 138.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.016629091025, Press = 1.82946954093183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7858.2037 -7858.2037 -7939.4991 -7939.4991 314.6217 314.6217 23359.757 23359.757 3168.7848 3168.7848 72000 -7861.9497 -7861.9497 -7942.4535 -7942.4535 311.55796 311.55796 23394.142 23394.142 601.80615 601.80615 Loop time of 11.0139 on 1 procs for 1000 steps with 2000 atoms Performance: 7.845 ns/day, 3.059 hours/ns, 90.795 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.811 | 10.811 | 10.811 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036705 | 0.036705 | 0.036705 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11225 | 0.11225 | 0.11225 | 0.0 | 1.02 Other | | 0.05417 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277898 ave 277898 max 277898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277898 Ave neighs/atom = 138.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.005476990712, Press = 0.486638858221982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7861.9497 -7861.9497 -7942.4535 -7942.4535 311.55796 311.55796 23394.142 23394.142 601.80615 601.80615 73000 -7856.5786 -7856.5786 -7939.4391 -7939.4391 320.67862 320.67862 23423.017 23423.017 -1084.8353 -1084.8353 Loop time of 11.2331 on 1 procs for 1000 steps with 2000 atoms Performance: 7.692 ns/day, 3.120 hours/ns, 89.023 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.99 | 10.99 | 10.99 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076787 | 0.076787 | 0.076787 | 0.0 | 0.68 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.11182 | 0.11182 | 0.11182 | 0.0 | 1.00 Other | | 0.05398 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277270 ave 277270 max 277270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277270 Ave neighs/atom = 138.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.050534109143, Press = 1.17891867678324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7856.5786 -7856.5786 -7939.4391 -7939.4391 320.67862 320.67862 23423.017 23423.017 -1084.8353 -1084.8353 74000 -7862.4149 -7862.4149 -7939.4104 -7939.4104 297.98084 297.98084 23407.505 23407.505 90.748251 90.748251 Loop time of 11.7113 on 1 procs for 1000 steps with 2000 atoms Performance: 7.378 ns/day, 3.253 hours/ns, 85.388 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.427 | 11.427 | 11.427 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037521 | 0.037521 | 0.037521 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21214 | 0.21214 | 0.21214 | 0.0 | 1.81 Other | | 0.03452 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277166 ave 277166 max 277166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277166 Ave neighs/atom = 138.583 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.048036069758, Press = 1.54010559013988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7862.4149 -7862.4149 -7939.4104 -7939.4104 297.98084 297.98084 23407.505 23407.505 90.748251 90.748251 75000 -7858.3812 -7858.3812 -7940.3772 -7940.3772 317.3328 317.3328 23388.195 23388.195 1193.1172 1193.1172 Loop time of 10.7298 on 1 procs for 1000 steps with 2000 atoms Performance: 8.052 ns/day, 2.981 hours/ns, 93.198 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.487 | 10.487 | 10.487 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036982 | 0.036982 | 0.036982 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15137 | 0.15137 | 0.15137 | 0.0 | 1.41 Other | | 0.05442 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277326 ave 277326 max 277326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277326 Ave neighs/atom = 138.663 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.047721043781, Press = 1.62851759600153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7858.3812 -7858.3812 -7940.3772 -7940.3772 317.3328 317.3328 23388.195 23388.195 1193.1172 1193.1172 76000 -7862.3147 -7862.3147 -7941.4274 -7941.4274 306.17417 306.17417 23385.633 23385.633 1032.3268 1032.3268 Loop time of 10.8012 on 1 procs for 1000 steps with 2000 atoms Performance: 7.999 ns/day, 3.000 hours/ns, 92.582 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.58 | 10.58 | 10.58 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056363 | 0.056363 | 0.056363 | 0.0 | 0.52 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.13096 | 0.13096 | 0.13096 | 0.0 | 1.21 Other | | 0.03404 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277520 ave 277520 max 277520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277520 Ave neighs/atom = 138.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 23403.6314695137 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0