# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.140962809324265*${_u_distance} variable latticeconst_converted equal 3.140962809324265*1 lattice bcc ${latticeconst_converted} lattice bcc 3.14096280932426 Lattice spacing in x,y,z = 3.14096 3.14096 3.14096 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.4096 31.4096 31.4096) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.0103452 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Mo__MO_666830945336_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 30987.6314776899 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 30987.6314776899/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 30987.6314776899/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 30987.6314776899/(1*1*${_u_distance}) variable V0_metal equal 30987.6314776899/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 30987.6314776899*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 30987.6314776899 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.658 | 6.658 | 6.658 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13442.193 -13442.193 -13507.605 -13507.605 253.15 253.15 30987.631 30987.631 2254.7213 2254.7213 1000 -13377.617 -13377.617 -13441.871 -13441.871 248.67086 248.67086 31109.68 31109.68 966.32453 966.32453 Loop time of 35.8971 on 1 procs for 1000 steps with 2000 atoms Performance: 2.407 ns/day, 9.971 hours/ns, 27.857 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.423 | 35.423 | 35.423 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11109 | 0.11109 | 0.11109 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26813 | 0.26813 | 0.26813 | 0.0 | 0.75 Other | | 0.09466 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 820000 ave 820000 max 820000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820000 Ave neighs/atom = 410 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13377.617 -13377.617 -13441.871 -13441.871 248.67086 248.67086 31109.68 31109.68 966.32453 966.32453 2000 -13381.915 -13381.915 -13448.907 -13448.907 259.26629 259.26629 31149.781 31149.781 -1897.0097 -1897.0097 Loop time of 34.5454 on 1 procs for 1000 steps with 2000 atoms Performance: 2.501 ns/day, 9.596 hours/ns, 28.947 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.203 | 34.203 | 34.203 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17191 | 0.17191 | 0.17191 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1559 | 0.1559 | 0.1559 | 0.0 | 0.45 Other | | 0.01434 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817486 ave 817486 max 817486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817486 Ave neighs/atom = 408.743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13381.915 -13381.915 -13448.907 -13448.907 259.26629 259.26629 31149.781 31149.781 -1897.0097 -1897.0097 3000 -13393.946 -13393.946 -13464.291 -13464.291 272.24308 272.24308 31198.869 31198.869 -2436.819 -2436.819 Loop time of 41.9545 on 1 procs for 1000 steps with 2000 atoms Performance: 2.059 ns/day, 11.654 hours/ns, 23.835 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.533 | 41.533 | 41.533 | 0.0 | 98.99 Neigh | 0.058341 | 0.058341 | 0.058341 | 0.0 | 0.14 Comm | 0.095956 | 0.095956 | 0.095956 | 0.0 | 0.23 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.19297 | 0.19297 | 0.19297 | 0.0 | 0.46 Other | | 0.0744 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8572 ave 8572 max 8572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815658 ave 815658 max 815658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815658 Ave neighs/atom = 407.829 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13393.946 -13393.946 -13464.291 -13464.291 272.24308 272.24308 31198.869 31198.869 -2436.819 -2436.819 4000 -13407.432 -13407.432 -13471.501 -13471.501 247.95647 247.95647 31163.064 31163.064 -431.67628 -431.67628 Loop time of 39.871 on 1 procs for 1000 steps with 2000 atoms Performance: 2.167 ns/day, 11.075 hours/ns, 25.081 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.492 | 39.492 | 39.492 | 0.0 | 99.05 Neigh | 0.059126 | 0.059126 | 0.059126 | 0.0 | 0.15 Comm | 0.070172 | 0.070172 | 0.070172 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23591 | 0.23591 | 0.23591 | 0.0 | 0.59 Other | | 0.01424 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8509 ave 8509 max 8509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815556 ave 815556 max 815556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815556 Ave neighs/atom = 407.778 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13407.432 -13407.432 -13471.501 -13471.501 247.95647 247.95647 31163.064 31163.064 -431.67628 -431.67628 5000 -13406.24 -13406.24 -13470.96 -13470.96 250.47412 250.47412 31157.308 31157.308 941.96017 941.96017 Loop time of 46.4668 on 1 procs for 1000 steps with 2000 atoms Performance: 1.859 ns/day, 12.907 hours/ns, 21.521 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.022 | 46.022 | 46.022 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18896 | 0.18896 | 0.18896 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.222 | 0.222 | 0.222 | 0.0 | 0.48 Other | | 0.03415 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8511 ave 8511 max 8511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815690 ave 815690 max 815690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815690 Ave neighs/atom = 407.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.986373866254, Press = 18.6685099659485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13406.24 -13406.24 -13470.96 -13470.96 250.47412 250.47412 31157.308 31157.308 941.96017 941.96017 6000 -13405.707 -13405.707 -13469.869 -13469.869 248.31642 248.31642 31151.605 31151.605 1299.1504 1299.1504 Loop time of 47.878 on 1 procs for 1000 steps with 2000 atoms Performance: 1.805 ns/day, 13.299 hours/ns, 20.886 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.478 | 47.478 | 47.478 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069655 | 0.069655 | 0.069655 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27612 | 0.27612 | 0.27612 | 0.0 | 0.58 Other | | 0.0542 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816850 ave 816850 max 816850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816850 Ave neighs/atom = 408.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.533538529431, Press = -34.7648480765213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13405.707 -13405.707 -13469.869 -13469.869 248.31642 248.31642 31151.605 31151.605 1299.1504 1299.1504 7000 -13403.876 -13403.876 -13471.976 -13471.976 263.5552 263.5552 31192.758 31192.758 -2277.0077 -2277.0077 Loop time of 46.8018 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.000 hours/ns, 21.367 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.162 | 46.162 | 46.162 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18051 | 0.18051 | 0.18051 | 0.0 | 0.39 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.32512 | 0.32512 | 0.32512 | 0.0 | 0.69 Other | | 0.1343 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816124 ave 816124 max 816124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816124 Ave neighs/atom = 408.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.329073091259, Press = -45.2192341843159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13403.876 -13403.876 -13471.976 -13471.976 263.5552 263.5552 31192.758 31192.758 -2277.0077 -2277.0077 8000 -13407.582 -13407.582 -13471.707 -13471.707 248.17168 248.17168 31193.079 31193.079 -2491.1635 -2491.1635 Loop time of 45.5459 on 1 procs for 1000 steps with 2000 atoms Performance: 1.897 ns/day, 12.652 hours/ns, 21.956 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.018 | 45.018 | 45.018 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12928 | 0.12928 | 0.12928 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.36491 | 0.36491 | 0.36491 | 0.0 | 0.80 Other | | 0.03403 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814968 ave 814968 max 814968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814968 Ave neighs/atom = 407.484 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.930027918853, Press = -2.84594319283699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13407.582 -13407.582 -13471.707 -13471.707 248.17168 248.17168 31193.079 31193.079 -2491.1635 -2491.1635 9000 -13406.476 -13406.476 -13472.527 -13472.527 255.62145 255.62145 31177.772 31177.772 -889.58322 -889.58322 Loop time of 43.2459 on 1 procs for 1000 steps with 2000 atoms Performance: 1.998 ns/day, 12.013 hours/ns, 23.124 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.784 | 42.784 | 42.784 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18358 | 0.18358 | 0.18358 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22444 | 0.22444 | 0.22444 | 0.0 | 0.52 Other | | 0.05396 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815572 ave 815572 max 815572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815572 Ave neighs/atom = 407.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.094446478821, Press = 4.77128845190161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13406.476 -13406.476 -13472.527 -13472.527 255.62145 255.62145 31177.772 31177.772 -889.58322 -889.58322 10000 -13404.431 -13404.431 -13471.559 -13471.559 259.79288 259.79288 31170.928 31170.928 -284.03075 -284.03075 Loop time of 39.9611 on 1 procs for 1000 steps with 2000 atoms Performance: 2.162 ns/day, 11.100 hours/ns, 25.024 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.533 | 39.533 | 39.533 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14738 | 0.14738 | 0.14738 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24656 | 0.24656 | 0.24656 | 0.0 | 0.62 Other | | 0.03397 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816184 ave 816184 max 816184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816184 Ave neighs/atom = 408.092 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.644270327465, Press = 3.96997059579893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13404.431 -13404.431 -13471.559 -13471.559 259.79288 259.79288 31170.928 31170.928 -284.03075 -284.03075 11000 -13405.503 -13405.503 -13471.199 -13471.199 254.25027 254.25027 31153.54 31153.54 1398.8635 1398.8635 Loop time of 37.6101 on 1 procs for 1000 steps with 2000 atoms Performance: 2.297 ns/day, 10.447 hours/ns, 26.589 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.238 | 37.238 | 37.238 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10896 | 0.10896 | 0.10896 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1541 | 0.1541 | 0.1541 | 0.0 | 0.41 Other | | 0.1095 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815358 ave 815358 max 815358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815358 Ave neighs/atom = 407.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.670553999084, Press = 2.32530516754079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13405.503 -13405.503 -13471.199 -13471.199 254.25027 254.25027 31153.54 31153.54 1398.8635 1398.8635 12000 -13405.449 -13405.449 -13471.289 -13471.289 254.80856 254.80856 31139.287 31139.287 2807.9814 2807.9814 Loop time of 36.6265 on 1 procs for 1000 steps with 2000 atoms Performance: 2.359 ns/day, 10.174 hours/ns, 27.303 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.299 | 36.299 | 36.299 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12902 | 0.12902 | 0.12902 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16435 | 0.16435 | 0.16435 | 0.0 | 0.45 Other | | 0.034 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816918 ave 816918 max 816918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816918 Ave neighs/atom = 408.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.78367169811, Press = -3.30946693247619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13405.449 -13405.449 -13471.289 -13471.289 254.80856 254.80856 31139.287 31139.287 2807.9814 2807.9814 13000 -13405.644 -13405.644 -13471.389 -13471.389 254.44267 254.44267 31171.382 31171.382 -197.39869 -197.39869 Loop time of 37.2407 on 1 procs for 1000 steps with 2000 atoms Performance: 2.320 ns/day, 10.345 hours/ns, 26.852 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.78 | 36.78 | 36.78 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16893 | 0.16893 | 0.16893 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2571 | 0.2571 | 0.2571 | 0.0 | 0.69 Other | | 0.0342 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816706 ave 816706 max 816706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816706 Ave neighs/atom = 408.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.81072151878, Press = -5.72265485568501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13405.644 -13405.644 -13471.389 -13471.389 254.44267 254.44267 31171.382 31171.382 -197.39869 -197.39869 14000 -13405.686 -13405.686 -13470.059 -13470.059 249.13147 249.13147 31182.143 31182.143 -1063.0501 -1063.0501 Loop time of 36.4692 on 1 procs for 1000 steps with 2000 atoms Performance: 2.369 ns/day, 10.130 hours/ns, 27.420 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.111 | 36.111 | 36.111 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1092 | 0.1092 | 0.1092 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21472 | 0.21472 | 0.21472 | 0.0 | 0.59 Other | | 0.03409 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815826 ave 815826 max 815826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815826 Ave neighs/atom = 407.913 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.704028214027, Press = -2.81995291243431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13405.686 -13405.686 -13470.059 -13470.059 249.13147 249.13147 31182.143 31182.143 -1063.0501 -1063.0501 15000 -13404.191 -13404.191 -13470.257 -13470.257 255.68104 255.68104 31184.083 31184.083 -1166.4159 -1166.4159 Loop time of 35.7275 on 1 procs for 1000 steps with 2000 atoms Performance: 2.418 ns/day, 9.924 hours/ns, 27.990 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.409 | 35.409 | 35.409 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068799 | 0.068799 | 0.068799 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17535 | 0.17535 | 0.17535 | 0.0 | 0.49 Other | | 0.07417 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815656 ave 815656 max 815656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815656 Ave neighs/atom = 407.828 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.646663568877, Press = 4.88740029445093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13404.191 -13404.191 -13470.257 -13470.257 255.68104 255.68104 31184.083 31184.083 -1166.4159 -1166.4159 16000 -13406.442 -13406.442 -13471.044 -13471.044 250.01446 250.01446 31142.603 31142.603 2370.1316 2370.1316 Loop time of 37.5974 on 1 procs for 1000 steps with 2000 atoms Performance: 2.298 ns/day, 10.444 hours/ns, 26.598 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.32 | 37.32 | 37.32 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068855 | 0.068855 | 0.068855 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15451 | 0.15451 | 0.15451 | 0.0 | 0.41 Other | | 0.05391 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816304 ave 816304 max 816304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816304 Ave neighs/atom = 408.152 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.743204564575, Press = 5.71445233662591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13406.442 -13406.442 -13471.044 -13471.044 250.01446 250.01446 31142.603 31142.603 2370.1316 2370.1316 17000 -13405.734 -13405.734 -13471.484 -13471.484 254.46058 254.46058 31152.938 31152.938 1555.1017 1555.1017 Loop time of 37.0921 on 1 procs for 1000 steps with 2000 atoms Performance: 2.329 ns/day, 10.303 hours/ns, 26.960 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.741 | 36.741 | 36.741 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10886 | 0.10886 | 0.10886 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2086 | 0.2086 | 0.2086 | 0.0 | 0.56 Other | | 0.03388 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817198 ave 817198 max 817198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817198 Ave neighs/atom = 408.599 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.696228335509, Press = 0.303570125633723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13405.734 -13405.734 -13471.484 -13471.484 254.46058 254.46058 31152.938 31152.938 1555.1017 1555.1017 18000 -13407.896 -13407.896 -13472.465 -13472.465 249.8883 249.8883 31158.443 31158.443 840.86393 840.86393 Loop time of 37.4504 on 1 procs for 1000 steps with 2000 atoms Performance: 2.307 ns/day, 10.403 hours/ns, 26.702 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.052 | 37.052 | 37.052 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14889 | 0.14889 | 0.14889 | 0.0 | 0.40 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18518 | 0.18518 | 0.18518 | 0.0 | 0.49 Other | | 0.06402 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816472 ave 816472 max 816472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816472 Ave neighs/atom = 408.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.793533691669, Press = -1.98066521584195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13407.896 -13407.896 -13472.465 -13472.465 249.8883 249.8883 31158.443 31158.443 840.86393 840.86393 19000 -13407.716 -13407.716 -13471.176 -13471.176 245.59783 245.59783 31164.582 31164.582 275.10727 275.10727 Loop time of 33.9966 on 1 procs for 1000 steps with 2000 atoms Performance: 2.541 ns/day, 9.443 hours/ns, 29.415 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.739 | 33.739 | 33.739 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088983 | 0.088983 | 0.088983 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1244 | 0.1244 | 0.1244 | 0.0 | 0.37 Other | | 0.04412 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816514 ave 816514 max 816514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816514 Ave neighs/atom = 408.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.806793157809, Press = -1.2662575595578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13407.716 -13407.716 -13471.176 -13471.176 245.59783 245.59783 31164.582 31164.582 275.10727 275.10727 20000 -13404.635 -13404.635 -13471.721 -13471.721 259.62967 259.62967 31190.675 31190.675 -1841.4195 -1841.4195 Loop time of 34.7291 on 1 procs for 1000 steps with 2000 atoms Performance: 2.488 ns/day, 9.647 hours/ns, 28.794 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.33 | 34.33 | 34.33 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089518 | 0.089518 | 0.089518 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23485 | 0.23485 | 0.23485 | 0.0 | 0.68 Other | | 0.07449 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816198 ave 816198 max 816198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816198 Ave neighs/atom = 408.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.724688154312, Press = -2.16428221250976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13404.635 -13404.635 -13471.721 -13471.721 259.62967 259.62967 31190.675 31190.675 -1841.4195 -1841.4195 21000 -13408.181 -13408.181 -13472.001 -13472.001 246.99252 246.99252 31185.434 31185.434 -1737.1387 -1737.1387 Loop time of 34.69 on 1 procs for 1000 steps with 2000 atoms Performance: 2.491 ns/day, 9.636 hours/ns, 28.827 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.45 | 34.45 | 34.45 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049293 | 0.049293 | 0.049293 | 0.0 | 0.14 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.1766 | 0.1766 | 0.1766 | 0.0 | 0.51 Other | | 0.01408 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815212 ave 815212 max 815212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815212 Ave neighs/atom = 407.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.713158220176, Press = 1.35999336690473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13408.181 -13408.181 -13472.001 -13472.001 246.99252 246.99252 31185.434 31185.434 -1737.1387 -1737.1387 22000 -13404.498 -13404.498 -13472.919 -13472.919 264.79379 264.79379 31159.309 31159.309 821.09686 821.09686 Loop time of 32.4417 on 1 procs for 1000 steps with 2000 atoms Performance: 2.663 ns/day, 9.012 hours/ns, 30.824 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.071 | 32.071 | 32.071 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10928 | 0.10928 | 0.10928 | 0.0 | 0.34 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.24728 | 0.24728 | 0.24728 | 0.0 | 0.76 Other | | 0.01403 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815674 ave 815674 max 815674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815674 Ave neighs/atom = 407.837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.705702534153, Press = 1.8862529392427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13404.498 -13404.498 -13472.919 -13472.919 264.79379 264.79379 31159.309 31159.309 821.09686 821.09686 23000 -13407.924 -13407.924 -13472.482 -13472.482 249.84488 249.84488 31128.959 31128.959 3409.9451 3409.9451 Loop time of 30.2366 on 1 procs for 1000 steps with 2000 atoms Performance: 2.857 ns/day, 8.399 hours/ns, 33.073 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.988 | 29.988 | 29.988 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10919 | 0.10919 | 0.10919 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12505 | 0.12505 | 0.12505 | 0.0 | 0.41 Other | | 0.01399 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816954 ave 816954 max 816954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816954 Ave neighs/atom = 408.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.688514652257, Press = 0.101570914623009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13407.924 -13407.924 -13472.482 -13472.482 249.84488 249.84488 31128.959 31128.959 3409.9451 3409.9451 24000 -13404.888 -13404.888 -13470.706 -13470.706 254.72475 254.72475 31151.069 31151.069 1722.4543 1722.4543 Loop time of 28.3927 on 1 procs for 1000 steps with 2000 atoms Performance: 3.043 ns/day, 7.887 hours/ns, 35.220 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.166 | 28.166 | 28.166 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068853 | 0.068853 | 0.068853 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14435 | 0.14435 | 0.14435 | 0.0 | 0.51 Other | | 0.01369 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488 ave 8488 max 8488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817314 ave 817314 max 817314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817314 Ave neighs/atom = 408.657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.657009604946, Press = -1.36200279373067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13404.888 -13404.888 -13470.706 -13470.706 254.72475 254.72475 31151.069 31151.069 1722.4543 1722.4543 25000 -13406.364 -13406.364 -13471.581 -13471.581 252.39487 252.39487 31167.683 31167.683 83.187293 83.187293 Loop time of 28.6672 on 1 procs for 1000 steps with 2000 atoms Performance: 3.014 ns/day, 7.963 hours/ns, 34.883 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.39 | 28.39 | 28.39 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088555 | 0.088555 | 0.088555 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17472 | 0.17472 | 0.17472 | 0.0 | 0.61 Other | | 0.01382 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816832 ave 816832 max 816832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816832 Ave neighs/atom = 408.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.771038936262, Press = -1.32985096101469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13406.364 -13406.364 -13471.581 -13471.581 252.39487 252.39487 31167.683 31167.683 83.187293 83.187293 26000 -13402.223 -13402.223 -13471.312 -13471.312 267.3789 267.3789 31178.78 31178.78 -735.85285 -735.85285 Loop time of 27.8252 on 1 procs for 1000 steps with 2000 atoms Performance: 3.105 ns/day, 7.729 hours/ns, 35.939 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.598 | 27.598 | 27.598 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048506 | 0.048506 | 0.048506 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16509 | 0.16509 | 0.16509 | 0.0 | 0.59 Other | | 0.01391 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816032 ave 816032 max 816032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816032 Ave neighs/atom = 408.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.868235354055, Press = -1.53439710871253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13402.223 -13402.223 -13471.312 -13471.312 267.3789 267.3789 31178.78 31178.78 -735.85285 -735.85285 27000 -13405.817 -13405.817 -13471.806 -13471.806 255.38303 255.38303 31204.322 31204.322 -3252.1923 -3252.1923 Loop time of 26.1632 on 1 procs for 1000 steps with 2000 atoms Performance: 3.302 ns/day, 7.268 hours/ns, 38.222 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.916 | 25.916 | 25.916 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06897 | 0.06897 | 0.06897 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16417 | 0.16417 | 0.16417 | 0.0 | 0.63 Other | | 0.0138 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8461 ave 8461 max 8461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816118 ave 816118 max 816118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816118 Ave neighs/atom = 408.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.901755850062, Press = -1.09603365085538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13405.817 -13405.817 -13471.806 -13471.806 255.38303 255.38303 31204.322 31204.322 -3252.1923 -3252.1923 28000 -13409.897 -13409.897 -13473.183 -13473.183 244.92223 244.92223 31188.989 31188.989 -2183.0243 -2183.0243 Loop time of 22.0219 on 1 procs for 1000 steps with 2000 atoms Performance: 3.923 ns/day, 6.117 hours/ns, 45.409 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.814 | 21.814 | 21.814 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048663 | 0.048663 | 0.048663 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12546 | 0.12546 | 0.12546 | 0.0 | 0.57 Other | | 0.03399 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484 ave 8484 max 8484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815378 ave 815378 max 815378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815378 Ave neighs/atom = 407.689 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.88935256044, Press = 0.499860760143403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13409.897 -13409.897 -13473.183 -13473.183 244.92223 244.92223 31188.989 31188.989 -2183.0243 -2183.0243 29000 -13405.192 -13405.192 -13469.525 -13469.525 248.97679 248.97679 31172.971 31172.971 -161.97118 -161.97118 Loop time of 25.8337 on 1 procs for 1000 steps with 2000 atoms Performance: 3.344 ns/day, 7.176 hours/ns, 38.709 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.577 | 25.577 | 25.577 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048551 | 0.048551 | 0.048551 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19473 | 0.19473 | 0.19473 | 0.0 | 0.75 Other | | 0.0138 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8464 ave 8464 max 8464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815384 ave 815384 max 815384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815384 Ave neighs/atom = 407.692 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.817830203293, Press = 1.0379457367749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13405.192 -13405.192 -13469.525 -13469.525 248.97679 248.97679 31172.971 31172.971 -161.97118 -161.97118 30000 -13408.74 -13408.74 -13473.098 -13473.098 249.07243 249.07243 31152.68 31152.68 1248.5015 1248.5015 Loop time of 27.5595 on 1 procs for 1000 steps with 2000 atoms Performance: 3.135 ns/day, 7.655 hours/ns, 36.285 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.312 | 27.312 | 27.312 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088868 | 0.088868 | 0.088868 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14446 | 0.14446 | 0.14446 | 0.0 | 0.52 Other | | 0.01382 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815970 ave 815970 max 815970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815970 Ave neighs/atom = 407.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.760469787705, Press = 0.102814450112496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13408.74 -13408.74 -13473.098 -13473.098 249.07243 249.07243 31152.68 31152.68 1248.5015 1248.5015 31000 -13405.442 -13405.442 -13470.746 -13470.746 252.73261 252.73261 31153.566 31153.566 1473.3256 1473.3256 Loop time of 28.9065 on 1 procs for 1000 steps with 2000 atoms Performance: 2.989 ns/day, 8.030 hours/ns, 34.594 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.601 | 28.601 | 28.601 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1082 | 0.1082 | 0.1082 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.144 | 0.144 | 0.144 | 0.0 | 0.50 Other | | 0.05376 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816650 ave 816650 max 816650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816650 Ave neighs/atom = 408.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.756859885184, Press = -0.955110741821052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13405.442 -13405.442 -13470.746 -13470.746 252.73261 252.73261 31153.566 31153.566 1473.3256 1473.3256 32000 -13403.953 -13403.953 -13471.498 -13471.498 261.40463 261.40463 31167.232 31167.232 227.09305 227.09305 Loop time of 32.0753 on 1 procs for 1000 steps with 2000 atoms Performance: 2.694 ns/day, 8.910 hours/ns, 31.177 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.789 | 31.789 | 31.789 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088525 | 0.088525 | 0.088525 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18399 | 0.18399 | 0.18399 | 0.0 | 0.57 Other | | 0.0138 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816392 ave 816392 max 816392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816392 Ave neighs/atom = 408.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.790385521833, Press = -1.11721248891935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13403.953 -13403.953 -13471.498 -13471.498 261.40463 261.40463 31167.232 31167.232 227.09305 227.09305 33000 -13406.98 -13406.98 -13471.974 -13471.974 251.53482 251.53482 31188.623 31188.623 -1885.6033 -1885.6033 Loop time of 29.9766 on 1 procs for 1000 steps with 2000 atoms Performance: 2.882 ns/day, 8.327 hours/ns, 33.359 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.77 | 29.77 | 29.77 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048104 | 0.048104 | 0.048104 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14441 | 0.14441 | 0.14441 | 0.0 | 0.48 Other | | 0.01381 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816432 ave 816432 max 816432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816432 Ave neighs/atom = 408.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.887058802401, Press = -1.75260907530062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13406.98 -13406.98 -13471.974 -13471.974 251.53482 251.53482 31188.623 31188.623 -1885.6033 -1885.6033 34000 -13404.375 -13404.375 -13470.607 -13470.607 256.32459 256.32459 31218.093 31218.093 -4415.4606 -4415.4606 Loop time of 31.6306 on 1 procs for 1000 steps with 2000 atoms Performance: 2.732 ns/day, 8.786 hours/ns, 31.615 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.214 | 31.214 | 31.214 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10807 | 0.10807 | 0.10807 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23482 | 0.23482 | 0.23482 | 0.0 | 0.74 Other | | 0.07397 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815644 ave 815644 max 815644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815644 Ave neighs/atom = 407.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.938743182623, Press = 0.0561476964825018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13404.375 -13404.375 -13470.607 -13470.607 256.32459 256.32459 31218.093 31218.093 -4415.4606 -4415.4606 35000 -13412.477 -13412.477 -13474.257 -13474.257 239.09629 239.09629 31172.383 31172.383 -833.09346 -833.09346 Loop time of 31.4161 on 1 procs for 1000 steps with 2000 atoms Performance: 2.750 ns/day, 8.727 hours/ns, 31.831 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.079 | 31.079 | 31.079 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14788 | 0.14788 | 0.14788 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17486 | 0.17486 | 0.17486 | 0.0 | 0.56 Other | | 0.01395 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814708 ave 814708 max 814708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814708 Ave neighs/atom = 407.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.934323447293, Press = 1.036200520612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13412.477 -13412.477 -13474.257 -13474.257 239.09629 239.09629 31172.383 31172.383 -833.09346 -833.09346 36000 -13406.11 -13406.11 -13473.685 -13473.685 261.52458 261.52458 31169.429 31169.429 -313.96865 -313.96865 Loop time of 28.6805 on 1 procs for 1000 steps with 2000 atoms Performance: 3.013 ns/day, 7.967 hours/ns, 34.867 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.374 | 28.374 | 28.374 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12819 | 0.12819 | 0.12819 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16457 | 0.16457 | 0.16457 | 0.0 | 0.57 Other | | 0.01384 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816038 ave 816038 max 816038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816038 Ave neighs/atom = 408.019 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.847320175508, Press = 0.254904295465468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13406.11 -13406.11 -13473.685 -13473.685 261.52458 261.52458 31169.429 31169.429 -313.96865 -313.96865 37000 -13402.367 -13402.367 -13469.777 -13469.777 260.88399 260.88399 31156.812 31156.812 1417.5084 1417.5084 Loop time of 30.2136 on 1 procs for 1000 steps with 2000 atoms Performance: 2.860 ns/day, 8.393 hours/ns, 33.098 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.861 | 29.861 | 29.861 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098184 | 0.098184 | 0.098184 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24074 | 0.24074 | 0.24074 | 0.0 | 0.80 Other | | 0.01383 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488 ave 8488 max 8488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816134 ave 816134 max 816134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816134 Ave neighs/atom = 408.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.909680409239, Press = 0.0182860092584135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13402.367 -13402.367 -13469.777 -13469.777 260.88399 260.88399 31156.812 31156.812 1417.5084 1417.5084 38000 -13406.296 -13406.296 -13471.372 -13471.372 251.84855 251.84855 31162.168 31162.168 677.05843 677.05843 Loop time of 27.0519 on 1 procs for 1000 steps with 2000 atoms Performance: 3.194 ns/day, 7.514 hours/ns, 36.966 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.875 | 26.875 | 26.875 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048196 | 0.048196 | 0.048196 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11506 | 0.11506 | 0.11506 | 0.0 | 0.43 Other | | 0.01368 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816568 ave 816568 max 816568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816568 Ave neighs/atom = 408.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.882117057057, Press = -1.12702503193561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13406.296 -13406.296 -13471.372 -13471.372 251.84855 251.84855 31162.168 31162.168 677.05843 677.05843 39000 -13407.197 -13407.197 -13473.117 -13473.117 255.11758 255.11758 31190.396 31190.396 -2159.7813 -2159.7813 Loop time of 27.1114 on 1 procs for 1000 steps with 2000 atoms Performance: 3.187 ns/day, 7.531 hours/ns, 36.885 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.884 | 26.884 | 26.884 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068318 | 0.068318 | 0.068318 | 0.0 | 0.25 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.14543 | 0.14543 | 0.14543 | 0.0 | 0.54 Other | | 0.01385 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816386 ave 816386 max 816386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816386 Ave neighs/atom = 408.193 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.858864290113, Press = -1.82799594790273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13407.197 -13407.197 -13473.117 -13473.117 255.11758 255.11758 31190.396 31190.396 -2159.7813 -2159.7813 40000 -13403.815 -13403.815 -13470.987 -13470.987 259.96391 259.96391 31184.789 31184.789 -1240.3362 -1240.3362 Loop time of 27.7243 on 1 procs for 1000 steps with 2000 atoms Performance: 3.116 ns/day, 7.701 hours/ns, 36.069 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.477 | 27.477 | 27.477 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068344 | 0.068344 | 0.068344 | 0.0 | 0.25 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16533 | 0.16533 | 0.16533 | 0.0 | 0.60 Other | | 0.0138 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815490 ave 815490 max 815490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815490 Ave neighs/atom = 407.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.861790735783, Press = -0.180860183016732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13403.815 -13403.815 -13470.987 -13470.987 259.96391 259.96391 31184.789 31184.789 -1240.3362 -1240.3362 41000 -13406.526 -13406.526 -13471.823 -13471.823 252.70718 252.70718 31180.648 31180.648 -1117.6377 -1117.6377 Loop time of 29.4443 on 1 procs for 1000 steps with 2000 atoms Performance: 2.934 ns/day, 8.179 hours/ns, 33.962 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.127 | 29.127 | 29.127 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087982 | 0.087982 | 0.087982 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19517 | 0.19517 | 0.19517 | 0.0 | 0.66 Other | | 0.03382 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816070 ave 816070 max 816070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816070 Ave neighs/atom = 408.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.881008394194, Press = 0.0213879992983967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13406.526 -13406.526 -13471.823 -13471.823 252.70718 252.70718 31180.648 31180.648 -1117.6377 -1117.6377 42000 -13405.011 -13405.011 -13471.145 -13471.145 255.94547 255.94547 31172.643 31172.643 -145.65897 -145.65897 Loop time of 29.8382 on 1 procs for 1000 steps with 2000 atoms Performance: 2.896 ns/day, 8.288 hours/ns, 33.514 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.592 | 29.592 | 29.592 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067896 | 0.067896 | 0.067896 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16471 | 0.16471 | 0.16471 | 0.0 | 0.55 Other | | 0.01374 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815816 ave 815816 max 815816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815816 Ave neighs/atom = 407.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.95483859958, Press = 0.300003536365182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13405.011 -13405.011 -13471.145 -13471.145 255.94547 255.94547 31172.643 31172.643 -145.65897 -145.65897 43000 -13403.913 -13403.913 -13470.251 -13470.251 256.73597 256.73597 31159.963 31159.963 999.50815 999.50815 Loop time of 29.3943 on 1 procs for 1000 steps with 2000 atoms Performance: 2.939 ns/day, 8.165 hours/ns, 34.020 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.187 | 29.187 | 29.187 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088372 | 0.088372 | 0.088372 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10533 | 0.10533 | 0.10533 | 0.0 | 0.36 Other | | 0.01376 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816020 ave 816020 max 816020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816020 Ave neighs/atom = 408.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.98244263014, Press = 0.639680573541491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13403.913 -13403.913 -13470.251 -13470.251 256.73597 256.73597 31159.963 31159.963 999.50815 999.50815 44000 -13406.077 -13406.077 -13470.817 -13470.817 250.55191 250.55191 31125.336 31125.336 4103.9213 4103.9213 Loop time of 30.7414 on 1 procs for 1000 steps with 2000 atoms Performance: 2.811 ns/day, 8.539 hours/ns, 32.529 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.468 | 30.468 | 30.468 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048711 | 0.048711 | 0.048711 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21082 | 0.21082 | 0.21082 | 0.0 | 0.69 Other | | 0.01393 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816268 ave 816268 max 816268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816268 Ave neighs/atom = 408.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.98274607491, Press = -0.329344297588608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13406.077 -13406.077 -13470.817 -13470.817 250.55191 250.55191 31125.336 31125.336 4103.9213 4103.9213 45000 -13408.322 -13408.322 -13473.043 -13473.043 250.4746 250.4746 31151.275 31151.275 1300.733 1300.733 Loop time of 34.0229 on 1 procs for 1000 steps with 2000 atoms Performance: 2.539 ns/day, 9.451 hours/ns, 29.392 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.753 | 33.753 | 33.753 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068706 | 0.068706 | 0.068706 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18691 | 0.18691 | 0.18691 | 0.0 | 0.55 Other | | 0.01397 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817502 ave 817502 max 817502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817502 Ave neighs/atom = 408.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.967016044739, Press = -1.22016777131679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13408.322 -13408.322 -13473.043 -13473.043 250.4746 250.4746 31151.275 31151.275 1300.733 1300.733 46000 -13406.014 -13406.014 -13470.73 -13470.73 250.4587 250.4587 31178.382 31178.382 -761.04039 -761.04039 Loop time of 34.0432 on 1 procs for 1000 steps with 2000 atoms Performance: 2.538 ns/day, 9.456 hours/ns, 29.374 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.683 | 33.683 | 33.683 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069335 | 0.069335 | 0.069335 | 0.0 | 0.20 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.19688 | 0.19688 | 0.19688 | 0.0 | 0.58 Other | | 0.09399 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816500 ave 816500 max 816500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816500 Ave neighs/atom = 408.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.901492554695, Press = -0.742792570594779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13406.014 -13406.014 -13470.73 -13470.73 250.4587 250.4587 31178.382 31178.382 -761.04039 -761.04039 47000 -13406.663 -13406.663 -13473.21 -13473.21 257.54544 257.54544 31196.084 31196.084 -2593.6031 -2593.6031 Loop time of 34.905 on 1 procs for 1000 steps with 2000 atoms Performance: 2.475 ns/day, 9.696 hours/ns, 28.649 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.52 | 34.52 | 34.52 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1388 | 0.1388 | 0.1388 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23227 | 0.23227 | 0.23227 | 0.0 | 0.67 Other | | 0.01396 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815586 ave 815586 max 815586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815586 Ave neighs/atom = 407.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.919244884663, Press = -0.313423129823806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13406.663 -13406.663 -13473.21 -13473.21 257.54544 257.54544 31196.084 31196.084 -2593.6031 -2593.6031 48000 -13401.895 -13401.895 -13469.771 -13469.771 262.68836 262.68836 31177.984 31177.984 -555.05028 -555.05028 Loop time of 33.3811 on 1 procs for 1000 steps with 2000 atoms Performance: 2.588 ns/day, 9.273 hours/ns, 29.957 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.031 | 33.031 | 33.031 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10876 | 0.10876 | 0.10876 | 0.0 | 0.33 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.22728 | 0.22728 | 0.22728 | 0.0 | 0.68 Other | | 0.014 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815204 ave 815204 max 815204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815204 Ave neighs/atom = 407.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.970755400644, Press = 0.373658882165501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13401.895 -13401.895 -13469.771 -13469.771 262.68836 262.68836 31177.984 31177.984 -555.05028 -555.05028 49000 -13406.724 -13406.724 -13470.616 -13470.616 247.2699 247.2699 31155.747 31155.747 1363.5123 1363.5123 Loop time of 32.5252 on 1 procs for 1000 steps with 2000 atoms Performance: 2.656 ns/day, 9.035 hours/ns, 30.745 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.234 | 32.234 | 32.234 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12925 | 0.12925 | 0.12925 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14746 | 0.14746 | 0.14746 | 0.0 | 0.45 Other | | 0.01399 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815560 ave 815560 max 815560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815560 Ave neighs/atom = 407.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.998024066531, Press = 0.481945630519387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13406.724 -13406.724 -13470.616 -13470.616 247.2699 247.2699 31155.747 31155.747 1363.5123 1363.5123 50000 -13408.878 -13408.878 -13473.068 -13473.068 248.42116 248.42116 31122.019 31122.019 4024.9784 4024.9784 Loop time of 32.4143 on 1 procs for 1000 steps with 2000 atoms Performance: 2.665 ns/day, 9.004 hours/ns, 30.851 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.114 | 32.114 | 32.114 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10922 | 0.10922 | 0.10922 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15666 | 0.15666 | 0.15666 | 0.0 | 0.48 Other | | 0.03406 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816862 ave 816862 max 816862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816862 Ave neighs/atom = 408.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.012342968362, Press = -0.411917909440913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13408.878 -13408.878 -13473.068 -13473.068 248.42116 248.42116 31122.019 31122.019 4024.9784 4024.9784 51000 -13405.331 -13405.331 -13471.258 -13471.258 255.14675 255.14675 31171.085 31171.085 -65.473305 -65.473305 Loop time of 32.3306 on 1 procs for 1000 steps with 2000 atoms Performance: 2.672 ns/day, 8.981 hours/ns, 30.930 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.099 | 32.099 | 32.099 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089858 | 0.089858 | 0.089858 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1276 | 0.1276 | 0.1276 | 0.0 | 0.39 Other | | 0.01412 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817096 ave 817096 max 817096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817096 Ave neighs/atom = 408.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.980015724821, Press = -1.50622770111424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13405.331 -13405.331 -13471.258 -13471.258 255.14675 255.14675 31171.085 31171.085 -65.473305 -65.473305 52000 -13408.338 -13408.338 -13472.902 -13472.902 249.86718 249.86718 31185.926 31185.926 -1791.0772 -1791.0772 Loop time of 32.5642 on 1 procs for 1000 steps with 2000 atoms Performance: 2.653 ns/day, 9.046 hours/ns, 30.709 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.303 | 32.303 | 32.303 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1089 | 0.1089 | 0.1089 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1381 | 0.1381 | 0.1381 | 0.0 | 0.42 Other | | 0.01403 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816354 ave 816354 max 816354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816354 Ave neighs/atom = 408.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.935164996656, Press = -0.359031170729215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13408.338 -13408.338 -13472.902 -13472.902 249.86718 249.86718 31185.926 31185.926 -1791.0772 -1791.0772 53000 -13405.131 -13405.131 -13469.071 -13469.071 247.45215 247.45215 31185.813 31185.813 -1165.3456 -1165.3456 Loop time of 32.2606 on 1 procs for 1000 steps with 2000 atoms Performance: 2.678 ns/day, 8.961 hours/ns, 30.998 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.931 | 31.931 | 31.931 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12877 | 0.12877 | 0.12877 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18677 | 0.18677 | 0.18677 | 0.0 | 0.58 Other | | 0.01405 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8469 ave 8469 max 8469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815726 ave 815726 max 815726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815726 Ave neighs/atom = 407.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.914518888375, Press = 0.0599797054585776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13405.131 -13405.131 -13469.071 -13469.071 247.45215 247.45215 31185.813 31185.813 -1165.3456 -1165.3456 54000 -13408.452 -13408.452 -13471.854 -13471.854 245.37226 245.37226 31177.548 31177.548 -799.42705 -799.42705 Loop time of 32.2669 on 1 procs for 1000 steps with 2000 atoms Performance: 2.678 ns/day, 8.963 hours/ns, 30.991 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.906 | 31.906 | 31.906 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12858 | 0.12858 | 0.12858 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19811 | 0.19811 | 0.19811 | 0.0 | 0.61 Other | | 0.03422 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815598 ave 815598 max 815598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815598 Ave neighs/atom = 407.799 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.877055928881, Press = 0.609445594666144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13408.452 -13408.452 -13471.854 -13471.854 245.37226 245.37226 31177.548 31177.548 -799.42705 -799.42705 55000 -13407.036 -13407.036 -13471.131 -13471.131 248.05569 248.05569 31153.64 31153.64 1320.8039 1320.8039 Loop time of 29.0465 on 1 procs for 1000 steps with 2000 atoms Performance: 2.975 ns/day, 8.068 hours/ns, 34.428 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.757 | 28.757 | 28.757 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088595 | 0.088595 | 0.088595 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16697 | 0.16697 | 0.16697 | 0.0 | 0.57 Other | | 0.03404 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816044 ave 816044 max 816044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816044 Ave neighs/atom = 408.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.905260471619, Press = 0.751765241687564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13407.036 -13407.036 -13471.131 -13471.131 248.05569 248.05569 31153.64 31153.64 1320.8039 1320.8039 56000 -13404.752 -13404.752 -13470.493 -13470.493 254.42609 254.42609 31127.679 31127.679 4041.5394 4041.5394 Loop time of 27.8378 on 1 procs for 1000 steps with 2000 atoms Performance: 3.104 ns/day, 7.733 hours/ns, 35.922 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.608 | 27.608 | 27.608 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069132 | 0.069132 | 0.069132 | 0.0 | 0.25 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14702 | 0.14702 | 0.14702 | 0.0 | 0.53 Other | | 0.01397 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816380 ave 816380 max 816380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816380 Ave neighs/atom = 408.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.932732551959, Press = 0.144520779693853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13404.752 -13404.752 -13470.493 -13470.493 254.42609 254.42609 31127.679 31127.679 4041.5394 4041.5394 57000 -13404.659 -13404.659 -13470.356 -13470.356 254.25159 254.25159 31155.91 31155.91 1300.6655 1300.6655 Loop time of 29.8419 on 1 procs for 1000 steps with 2000 atoms Performance: 2.895 ns/day, 8.289 hours/ns, 33.510 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.633 | 29.633 | 29.633 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068685 | 0.068685 | 0.068685 | 0.0 | 0.23 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12661 | 0.12661 | 0.12661 | 0.0 | 0.42 Other | | 0.01398 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817630 ave 817630 max 817630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817630 Ave neighs/atom = 408.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.927827201893, Press = -0.749183549320806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13404.659 -13404.659 -13470.356 -13470.356 254.25159 254.25159 31155.91 31155.91 1300.6655 1300.6655 58000 -13406.705 -13406.705 -13471.446 -13471.446 250.55307 250.55307 31169.926 31169.926 -115.51843 -115.51843 Loop time of 29.614 on 1 procs for 1000 steps with 2000 atoms Performance: 2.918 ns/day, 8.226 hours/ns, 33.768 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.294 | 29.294 | 29.294 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06835 | 0.06835 | 0.06835 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23719 | 0.23719 | 0.23719 | 0.0 | 0.80 Other | | 0.01389 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816076 ave 816076 max 816076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816076 Ave neighs/atom = 408.038 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.973107994805, Press = -0.226948551031001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13406.705 -13406.705 -13471.446 -13471.446 250.55307 250.55307 31169.926 31169.926 -115.51843 -115.51843 59000 -13404.069 -13404.069 -13469.625 -13469.625 253.70792 253.70792 31175.679 31175.679 -267.36575 -267.36575 Loop time of 28.7188 on 1 procs for 1000 steps with 2000 atoms Performance: 3.008 ns/day, 7.977 hours/ns, 34.820 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.42 | 28.42 | 28.42 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049006 | 0.049006 | 0.049006 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23635 | 0.23635 | 0.23635 | 0.0 | 0.82 Other | | 0.01386 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8472 ave 8472 max 8472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816238 ave 816238 max 816238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816238 Ave neighs/atom = 408.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 31168.964664708 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0