# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.897539623081684*${_u_distance} variable latticeconst_converted equal 2.897539623081684*1 lattice bcc ${latticeconst_converted} lattice bcc 2.89753962308168 Lattice spacing in x,y,z = 2.89754 2.89754 2.89754 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.9754 28.9754 28.9754) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000437975 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cr__MO_483480726117_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Cr mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 24326.9773405119 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 24326.9773405119/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 24326.9773405119/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 24326.9773405119/(1*1*${_u_distance}) variable V0_metal equal 24326.9773405119/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 24326.9773405119*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 24326.9773405119 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.12262 ghost atom cutoff = 8.12262 binsize = 4.06131, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.12262 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7218.5755 -7218.5755 -7283.9872 -7283.9872 253.15 253.15 24326.977 24326.977 2872.0035 2872.0035 1000 -7153.2799 -7153.2799 -7218.2561 -7218.2561 251.46459 251.46459 24452.072 24452.072 4093.4641 4093.4641 Loop time of 7.42336 on 1 procs for 1000 steps with 2000 atoms Performance: 11.639 ns/day, 2.062 hours/ns, 134.710 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 | 7.2264 | 7.2264 | 7.2264 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070622 | 0.070622 | 0.070622 | 0.0 | 0.95 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.11507 | 0.11507 | 0.11507 | 0.0 | 1.55 Other | | 0.01127 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7153.2799 -7153.2799 -7218.2561 -7218.2561 251.46459 251.46459 24452.072 24452.072 4093.4641 4093.4641 2000 -7150.9573 -7150.9573 -7218.1512 -7218.1512 260.04728 260.04728 24500.777 24500.777 500.20233 500.20233 Loop time of 7.86664 on 1 procs for 1000 steps with 2000 atoms Performance: 10.983 ns/day, 2.185 hours/ns, 127.119 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6118 | 7.6118 | 7.6118 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070285 | 0.070285 | 0.070285 | 0.0 | 0.89 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15341 | 0.15341 | 0.15341 | 0.0 | 1.95 Other | | 0.03111 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340160 ave 340160 max 340160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340160 Ave neighs/atom = 170.08 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7150.9573 -7150.9573 -7218.1512 -7218.1512 260.04728 260.04728 24500.777 24500.777 500.20233 500.20233 3000 -7154.6131 -7154.6131 -7219.174 -7219.174 249.85736 249.85736 24499.846 24499.846 276.69529 276.69529 Loop time of 6.85334 on 1 procs for 1000 steps with 2000 atoms Performance: 12.607 ns/day, 1.904 hours/ns, 145.914 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7118 | 6.7118 | 6.7118 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052307 | 0.052307 | 0.052307 | 0.0 | 0.76 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.077498 | 0.077498 | 0.077498 | 0.0 | 1.13 Other | | 0.01174 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339684 ave 339684 max 339684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339684 Ave neighs/atom = 169.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7154.6131 -7154.6131 -7219.174 -7219.174 249.85736 249.85736 24499.846 24499.846 276.69529 276.69529 4000 -7150.0794 -7150.0794 -7216.9696 -7216.9696 258.87191 258.87191 24499.355 24499.355 764.93574 764.93574 Loop time of 8.54815 on 1 procs for 1000 steps with 2000 atoms Performance: 10.107 ns/day, 2.374 hours/ns, 116.984 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3676 | 8.3676 | 8.3676 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07144 | 0.07144 | 0.07144 | 0.0 | 0.84 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.097309 | 0.097309 | 0.097309 | 0.0 | 1.14 Other | | 0.01177 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339676 ave 339676 max 339676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339676 Ave neighs/atom = 169.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7150.0794 -7150.0794 -7216.9696 -7216.9696 258.87191 258.87191 24499.355 24499.355 764.93574 764.93574 5000 -7153.8655 -7153.8655 -7219.2407 -7219.2407 253.00912 253.00912 24490.467 24490.467 1030.3136 1030.3136 Loop time of 7.10432 on 1 procs for 1000 steps with 2000 atoms Performance: 12.162 ns/day, 1.973 hours/ns, 140.759 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.965 | 6.965 | 6.965 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030914 | 0.030914 | 0.030914 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.096767 | 0.096767 | 0.096767 | 0.0 | 1.36 Other | | 0.01166 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339648 ave 339648 max 339648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339648 Ave neighs/atom = 169.824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 249.903247062514, Press = 147.764181085187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7153.8655 -7153.8655 -7219.2407 -7219.2407 253.00912 253.00912 24490.467 24490.467 1030.3136 1030.3136 6000 -7150.88 -7150.88 -7217.3962 -7217.3962 257.42454 257.42454 24479.526 24479.526 2267.6149 2267.6149 Loop time of 7.23482 on 1 procs for 1000 steps with 2000 atoms Performance: 11.942 ns/day, 2.010 hours/ns, 138.220 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0532 | 7.0532 | 7.0532 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050942 | 0.050942 | 0.050942 | 0.0 | 0.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11916 | 0.11916 | 0.11916 | 0.0 | 1.65 Other | | 0.01149 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339374 ave 339374 max 339374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339374 Ave neighs/atom = 169.687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.614536500404, Press = 46.5151837918451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7150.88 -7150.88 -7217.3962 -7217.3962 257.42454 257.42454 24479.526 24479.526 2267.6149 2267.6149 7000 -7155.5253 -7155.5253 -7218.3673 -7218.3673 243.20492 243.20492 24487.919 24487.919 1231.6293 1231.6293 Loop time of 8.4359 on 1 procs for 1000 steps with 2000 atoms Performance: 10.242 ns/day, 2.343 hours/ns, 118.541 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2753 | 8.2753 | 8.2753 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030763 | 0.030763 | 0.030763 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.098498 | 0.098498 | 0.098498 | 0.0 | 1.17 Other | | 0.03126 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339742 ave 339742 max 339742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339742 Ave neighs/atom = 169.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.111390740512, Press = 34.0600132885283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7155.5253 -7155.5253 -7218.3673 -7218.3673 243.20492 243.20492 24487.919 24487.919 1231.6293 1231.6293 8000 -7151.1836 -7151.1836 -7218.4622 -7218.4622 260.37483 260.37483 24512.386 24512.386 -402.78737 -402.78737 Loop time of 7.47333 on 1 procs for 1000 steps with 2000 atoms Performance: 11.561 ns/day, 2.076 hours/ns, 133.809 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2711 | 7.2711 | 7.2711 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071342 | 0.071342 | 0.071342 | 0.0 | 0.95 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.099478 | 0.099478 | 0.099478 | 0.0 | 1.33 Other | | 0.03141 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339750 ave 339750 max 339750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339750 Ave neighs/atom = 169.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.719782018896, Press = 13.1149381351701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7151.1836 -7151.1836 -7218.4622 -7218.4622 260.37483 260.37483 24512.386 24512.386 -402.78737 -402.78737 9000 -7153.4773 -7153.4773 -7218.2903 -7218.2903 250.83309 250.83309 24508.826 24508.826 -303.74161 -303.74161 Loop time of 7.73375 on 1 procs for 1000 steps with 2000 atoms Performance: 11.172 ns/day, 2.148 hours/ns, 129.303 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6101 | 7.6101 | 7.6101 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031517 | 0.031517 | 0.031517 | 0.0 | 0.41 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.080531 | 0.080531 | 0.080531 | 0.0 | 1.04 Other | | 0.01157 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339612 ave 339612 max 339612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339612 Ave neighs/atom = 169.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.866333140668, Press = 4.4061587299384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7153.4773 -7153.4773 -7218.2903 -7218.2903 250.83309 250.83309 24508.826 24508.826 -303.74161 -303.74161 10000 -7154.9412 -7154.9412 -7219.0136 -7219.0136 247.96685 247.96685 24513.259 24513.259 -748.71799 -748.71799 Loop time of 6.75087 on 1 procs for 1000 steps with 2000 atoms Performance: 12.798 ns/day, 1.875 hours/ns, 148.129 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6095 | 6.6095 | 6.6095 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030819 | 0.030819 | 0.030819 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.099139 | 0.099139 | 0.099139 | 0.0 | 1.47 Other | | 0.01136 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339318 ave 339318 max 339318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339318 Ave neighs/atom = 169.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.996287508831, Press = -1.21424698538831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7154.9412 -7154.9412 -7219.0136 -7219.0136 247.96685 247.96685 24513.259 24513.259 -748.71799 -748.71799 11000 -7151.0912 -7151.0912 -7217.2858 -7217.2858 256.18016 256.18016 24512.284 24512.284 -374.19121 -374.19121 Loop time of 7.70713 on 1 procs for 1000 steps with 2000 atoms Performance: 11.210 ns/day, 2.141 hours/ns, 129.750 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5251 | 7.5251 | 7.5251 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051124 | 0.051124 | 0.051124 | 0.0 | 0.66 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11939 | 0.11939 | 0.11939 | 0.0 | 1.55 Other | | 0.01147 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339200 ave 339200 max 339200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339200 Ave neighs/atom = 169.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.242701607049, Press = -6.08493478863009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7151.0912 -7151.0912 -7217.2858 -7217.2858 256.18016 256.18016 24512.284 24512.284 -374.19121 -374.19121 12000 -7152.0868 -7152.0868 -7218.1294 -7218.1294 255.59179 255.59179 24500.836 24500.836 370.73515 370.73515 Loop time of 7.23444 on 1 procs for 1000 steps with 2000 atoms Performance: 11.943 ns/day, 2.010 hours/ns, 138.228 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0729 | 7.0729 | 7.0729 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0508 | 0.0508 | 0.0508 | 0.0 | 0.70 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.099351 | 0.099351 | 0.099351 | 0.0 | 1.37 Other | | 0.01133 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339346 ave 339346 max 339346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339346 Ave neighs/atom = 169.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.520940638452, Press = -7.12802171974611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7152.0868 -7152.0868 -7218.1294 -7218.1294 255.59179 255.59179 24500.836 24500.836 370.73515 370.73515 13000 -7154.5579 -7154.5579 -7218.2998 -7218.2998 246.68803 246.68803 24465.324 24465.324 3003.7749 3003.7749 Loop time of 8.06965 on 1 procs for 1000 steps with 2000 atoms Performance: 10.707 ns/day, 2.242 hours/ns, 123.921 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9274 | 7.9274 | 7.9274 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051057 | 0.051057 | 0.051057 | 0.0 | 0.63 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.079776 | 0.079776 | 0.079776 | 0.0 | 0.99 Other | | 0.01138 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339558 ave 339558 max 339558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339558 Ave neighs/atom = 169.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.68375476993, Press = -8.06173128312896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7154.5579 -7154.5579 -7218.2998 -7218.2998 246.68803 246.68803 24465.324 24465.324 3003.7749 3003.7749 14000 -7152.5168 -7152.5168 -7219.945 -7219.945 260.9541 260.9541 24480.488 24480.488 1710.1906 1710.1906 Loop time of 8.34096 on 1 procs for 1000 steps with 2000 atoms Performance: 10.359 ns/day, 2.317 hours/ns, 119.890 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0568 | 8.0568 | 8.0568 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052005 | 0.052005 | 0.052005 | 0.0 | 0.62 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19991 | 0.19991 | 0.19991 | 0.0 | 2.40 Other | | 0.03217 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339870 ave 339870 max 339870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339870 Ave neighs/atom = 169.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.62333590757, Press = -2.51253963316392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7152.5168 -7152.5168 -7219.945 -7219.945 260.9541 260.9541 24480.488 24480.488 1710.1906 1710.1906 15000 -7150.11 -7150.11 -7218.2612 -7218.2612 263.75211 263.75211 24489.059 24489.059 1359.4994 1359.4994 Loop time of 7.40818 on 1 procs for 1000 steps with 2000 atoms Performance: 11.663 ns/day, 2.058 hours/ns, 134.986 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1872 | 7.1872 | 7.1872 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070735 | 0.070735 | 0.070735 | 0.0 | 0.95 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13887 | 0.13887 | 0.13887 | 0.0 | 1.87 Other | | 0.01134 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339532 ave 339532 max 339532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339532 Ave neighs/atom = 169.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.612506051274, Press = 0.528922186241696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7150.11 -7150.11 -7218.2612 -7218.2612 263.75211 263.75211 24489.059 24489.059 1359.4994 1359.4994 16000 -7153.5479 -7153.5479 -7218.3427 -7218.3427 250.76238 250.76238 24500.476 24500.476 290.79386 290.79386 Loop time of 7.04602 on 1 procs for 1000 steps with 2000 atoms Performance: 12.262 ns/day, 1.957 hours/ns, 141.924 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8618 | 6.8618 | 6.8618 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053028 | 0.053028 | 0.053028 | 0.0 | 0.75 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11975 | 0.11975 | 0.11975 | 0.0 | 1.70 Other | | 0.01145 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339584 ave 339584 max 339584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339584 Ave neighs/atom = 169.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.825733840904, Press = 1.11428099215301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7153.5479 -7153.5479 -7218.3427 -7218.3427 250.76238 250.76238 24500.476 24500.476 290.79386 290.79386 17000 -7150.6155 -7150.6155 -7216.9839 -7216.9839 256.85243 256.85243 24515.449 24515.449 -526.14004 -526.14004 Loop time of 6.11531 on 1 procs for 1000 steps with 2000 atoms Performance: 14.128 ns/day, 1.699 hours/ns, 163.524 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9926 | 5.9926 | 5.9926 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030913 | 0.030913 | 0.030913 | 0.0 | 0.51 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.080279 | 0.080279 | 0.080279 | 0.0 | 1.31 Other | | 0.01147 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339660 ave 339660 max 339660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339660 Ave neighs/atom = 169.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.931797783844, Press = 1.19814019090079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7150.6155 -7150.6155 -7216.9839 -7216.9839 256.85243 256.85243 24515.449 24515.449 -526.14004 -526.14004 18000 -7153.953 -7153.953 -7217.9466 -7217.9466 247.66168 247.66168 24530.247 24530.247 -1931.0642 -1931.0642 Loop time of 7.15608 on 1 procs for 1000 steps with 2000 atoms Performance: 12.074 ns/day, 1.988 hours/ns, 139.741 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9762 | 6.9762 | 6.9762 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030338 | 0.030338 | 0.030338 | 0.0 | 0.42 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.13837 | 0.13837 | 0.13837 | 0.0 | 1.93 Other | | 0.01113 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339616 ave 339616 max 339616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339616 Ave neighs/atom = 169.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.991660552012, Press = 1.43414019681415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7153.953 -7153.953 -7217.9466 -7217.9466 247.66168 247.66168 24530.247 24530.247 -1931.0642 -1931.0642 19000 -7151.5118 -7151.5118 -7217.9082 -7217.9082 256.96094 256.96094 24546.149 24546.149 -3038.6044 -3038.6044 Loop time of 7.38663 on 1 procs for 1000 steps with 2000 atoms Performance: 11.697 ns/day, 2.052 hours/ns, 135.380 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1652 | 7.1652 | 7.1652 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031079 | 0.031079 | 0.031079 | 0.0 | 0.42 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17903 | 0.17903 | 0.17903 | 0.0 | 2.42 Other | | 0.01125 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339520 ave 339520 max 339520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339520 Ave neighs/atom = 169.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.055144695368, Press = 0.251695771157398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7151.5118 -7151.5118 -7217.9082 -7217.9082 256.96094 256.96094 24546.149 24546.149 -3038.6044 -3038.6044 20000 -7153.0129 -7153.0129 -7218.9904 -7218.9904 255.33968 255.33968 24530.065 24530.065 -1975.4717 -1975.4717 Loop time of 7.41746 on 1 procs for 1000 steps with 2000 atoms Performance: 11.648 ns/day, 2.060 hours/ns, 134.817 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2557 | 7.2557 | 7.2557 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050957 | 0.050957 | 0.050957 | 0.0 | 0.69 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.098996 | 0.098996 | 0.098996 | 0.0 | 1.33 Other | | 0.01179 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339168 ave 339168 max 339168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339168 Ave neighs/atom = 169.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.032135153278, Press = -1.74261759742646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7153.0129 -7153.0129 -7218.9904 -7218.9904 255.33968 255.33968 24530.065 24530.065 -1975.4717 -1975.4717 21000 -7153.2835 -7153.2835 -7220.2104 -7220.2104 259.01413 259.01413 24522.227 24522.227 -1557.2259 -1557.2259 Loop time of 8.43465 on 1 procs for 1000 steps with 2000 atoms Performance: 10.243 ns/day, 2.343 hours/ns, 118.558 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2314 | 8.2314 | 8.2314 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051443 | 0.051443 | 0.051443 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14016 | 0.14016 | 0.14016 | 0.0 | 1.66 Other | | 0.01165 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339292 ave 339292 max 339292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339292 Ave neighs/atom = 169.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.002020025761, Press = -3.23863090600806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7153.2835 -7153.2835 -7220.2104 -7220.2104 259.01413 259.01413 24522.227 24522.227 -1557.2259 -1557.2259 22000 -7152.2627 -7152.2627 -7216.7769 -7216.7769 249.67682 249.67682 24502.906 24502.906 396.76963 396.76963 Loop time of 8.18212 on 1 procs for 1000 steps with 2000 atoms Performance: 10.560 ns/day, 2.273 hours/ns, 122.218 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9004 | 7.9004 | 7.9004 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030994 | 0.030994 | 0.030994 | 0.0 | 0.38 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.21934 | 0.21934 | 0.21934 | 0.0 | 2.68 Other | | 0.03132 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339316 ave 339316 max 339316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339316 Ave neighs/atom = 169.658 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.919101752187, Press = -2.5533633238728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7152.2627 -7152.2627 -7216.7769 -7216.7769 249.67682 249.67682 24502.906 24502.906 396.76963 396.76963 23000 -7153.8806 -7153.8806 -7218.8244 -7218.8244 251.33901 251.33901 24499.276 24499.276 290.30926 290.30926 Loop time of 7.19142 on 1 procs for 1000 steps with 2000 atoms Performance: 12.014 ns/day, 1.998 hours/ns, 139.055 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9887 | 6.9887 | 6.9887 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031289 | 0.031289 | 0.031289 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13985 | 0.13985 | 0.13985 | 0.0 | 1.94 Other | | 0.03154 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339614 ave 339614 max 339614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339614 Ave neighs/atom = 169.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.893686430689, Press = -1.64083515660423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7153.8806 -7153.8806 -7218.8244 -7218.8244 251.33901 251.33901 24499.276 24499.276 290.30926 290.30926 24000 -7153.2044 -7153.2044 -7218.3321 -7218.3321 252.05105 252.05105 24505.341 24505.341 -53.046455 -53.046455 Loop time of 7.89973 on 1 procs for 1000 steps with 2000 atoms Performance: 10.937 ns/day, 2.194 hours/ns, 126.587 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6779 | 7.6779 | 7.6779 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050941 | 0.050941 | 0.050941 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15935 | 0.15935 | 0.15935 | 0.0 | 2.02 Other | | 0.01153 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339630 ave 339630 max 339630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339630 Ave neighs/atom = 169.815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.769720864502, Press = -0.768725938747728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7153.2044 -7153.2044 -7218.3321 -7218.3321 252.05105 252.05105 24505.341 24505.341 -53.046455 -53.046455 25000 -7152.8437 -7152.8437 -7218.491 -7218.491 254.06174 254.06174 24502.081 24502.081 242.63848 242.63848 Loop time of 8.27501 on 1 procs for 1000 steps with 2000 atoms Performance: 10.441 ns/day, 2.299 hours/ns, 120.846 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0329 | 8.0329 | 8.0329 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071157 | 0.071157 | 0.071157 | 0.0 | 0.86 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1394 | 0.1394 | 0.1394 | 0.0 | 1.68 Other | | 0.03157 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339532 ave 339532 max 339532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339532 Ave neighs/atom = 169.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.751920831853, Press = -1.36931932346882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7152.8437 -7152.8437 -7218.491 -7218.491 254.06174 254.06174 24502.081 24502.081 242.63848 242.63848 26000 -7152.4173 -7152.4173 -7218.1913 -7218.1913 254.55242 254.55242 24480.484 24480.484 1944.1333 1944.1333 Loop time of 9.3734 on 1 procs for 1000 steps with 2000 atoms Performance: 9.218 ns/day, 2.604 hours/ns, 106.685 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1607 | 9.1607 | 9.1607 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051134 | 0.051134 | 0.051134 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10993 | 0.10993 | 0.10993 | 0.0 | 1.17 Other | | 0.0516 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339432 ave 339432 max 339432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339432 Ave neighs/atom = 169.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.667831091992, Press = -0.763228304646427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7152.4173 -7152.4173 -7218.1913 -7218.1913 254.55242 254.55242 24480.484 24480.484 1944.1333 1944.1333 27000 -7152.7321 -7152.7321 -7218.7752 -7218.7752 255.59378 255.59378 24464.967 24464.967 3061.1394 3061.1394 Loop time of 6.70221 on 1 procs for 1000 steps with 2000 atoms Performance: 12.891 ns/day, 1.862 hours/ns, 149.205 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5112 | 6.5112 | 6.5112 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080902 | 0.080902 | 0.080902 | 0.0 | 1.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.098592 | 0.098592 | 0.098592 | 0.0 | 1.47 Other | | 0.01151 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339604 ave 339604 max 339604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339604 Ave neighs/atom = 169.802 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.67702564638, Press = 2.14359071328354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7152.7321 -7152.7321 -7218.7752 -7218.7752 255.59378 255.59378 24464.967 24464.967 3061.1394 3061.1394 28000 -7152.608 -7152.608 -7216.6432 -7216.6432 247.82272 247.82272 24492.616 24492.616 1163.2193 1163.2193 Loop time of 7.8083 on 1 procs for 1000 steps with 2000 atoms Performance: 11.065 ns/day, 2.169 hours/ns, 128.069 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.586 | 7.586 | 7.586 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091258 | 0.091258 | 0.091258 | 0.0 | 1.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.099617 | 0.099617 | 0.099617 | 0.0 | 1.28 Other | | 0.03145 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339732 ave 339732 max 339732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339732 Ave neighs/atom = 169.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.620061016706, Press = 2.19170077409744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7152.608 -7152.608 -7216.6432 -7216.6432 247.82272 247.82272 24492.616 24492.616 1163.2193 1163.2193 29000 -7153.9062 -7153.9062 -7219.5713 -7219.5713 254.13085 254.13085 24514.703 24514.703 -930.83954 -930.83954 Loop time of 6.43653 on 1 procs for 1000 steps with 2000 atoms Performance: 13.423 ns/day, 1.788 hours/ns, 155.363 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2127 | 6.2127 | 6.2127 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0714 | 0.0714 | 0.0714 | 0.0 | 1.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1408 | 0.1408 | 0.1408 | 0.0 | 2.19 Other | | 0.01159 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339574 ave 339574 max 339574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339574 Ave neighs/atom = 169.787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.639956578549, Press = 1.06362684245266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7153.9062 -7153.9062 -7219.5713 -7219.5713 254.13085 254.13085 24514.703 24514.703 -930.83954 -930.83954 30000 -7152.9993 -7152.9993 -7217.6178 -7217.6178 250.08053 250.08053 24522.696 24522.696 -1311.4612 -1311.4612 Loop time of 8.28098 on 1 procs for 1000 steps with 2000 atoms Performance: 10.434 ns/day, 2.300 hours/ns, 120.759 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1007 | 8.1007 | 8.1007 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050708 | 0.050708 | 0.050708 | 0.0 | 0.61 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.11824 | 0.11824 | 0.11824 | 0.0 | 1.43 Other | | 0.01135 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339308 ave 339308 max 339308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339308 Ave neighs/atom = 169.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.656021817807, Press = -0.436762637335909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7152.9993 -7152.9993 -7217.6178 -7217.6178 250.08053 250.08053 24522.696 24522.696 -1311.4612 -1311.4612 31000 -7151.6174 -7151.6174 -7216.3678 -7216.3678 250.59078 250.59078 24510.89 24510.89 -163.9451 -163.9451 Loop time of 7.38381 on 1 procs for 1000 steps with 2000 atoms Performance: 11.701 ns/day, 2.051 hours/ns, 135.431 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1004 | 7.1004 | 7.1004 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071577 | 0.071577 | 0.071577 | 0.0 | 0.97 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18029 | 0.18029 | 0.18029 | 0.0 | 2.44 Other | | 0.03156 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339510 ave 339510 max 339510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339510 Ave neighs/atom = 169.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.592841406753, Press = -0.56067960695721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7151.6174 -7151.6174 -7216.3678 -7216.3678 250.59078 250.59078 24510.89 24510.89 -163.9451 -163.9451 32000 -7154.7683 -7154.7683 -7221.5069 -7221.5069 258.28514 258.28514 24499.132 24499.132 -26.694894 -26.694894 Loop time of 7.90792 on 1 procs for 1000 steps with 2000 atoms Performance: 10.926 ns/day, 2.197 hours/ns, 126.456 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6532 | 7.6532 | 7.6532 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072016 | 0.072016 | 0.072016 | 0.0 | 0.91 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15089 | 0.15089 | 0.15089 | 0.0 | 1.91 Other | | 0.03181 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339778 ave 339778 max 339778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339778 Ave neighs/atom = 169.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.574666146635, Press = -0.304291632457954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7154.7683 -7154.7683 -7221.5069 -7221.5069 258.28514 258.28514 24499.132 24499.132 -26.694894 -26.694894 33000 -7150.5825 -7150.5825 -7217.9818 -7217.9818 260.84221 260.84221 24516.879 24516.879 -751.54125 -751.54125 Loop time of 7.471 on 1 procs for 1000 steps with 2000 atoms Performance: 11.565 ns/day, 2.075 hours/ns, 133.851 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2881 | 7.2881 | 7.2881 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051398 | 0.051398 | 0.051398 | 0.0 | 0.69 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11971 | 0.11971 | 0.11971 | 0.0 | 1.60 Other | | 0.01178 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339086 ave 339086 max 339086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339086 Ave neighs/atom = 169.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.556779230152, Press = -0.821715654652013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7150.5825 -7150.5825 -7217.9818 -7217.9818 260.84221 260.84221 24516.879 24516.879 -751.54125 -751.54125 34000 -7152.7662 -7152.7662 -7218.1346 -7218.1346 252.98228 252.98228 24528.612 24528.612 -1758.3866 -1758.3866 Loop time of 7.09069 on 1 procs for 1000 steps with 2000 atoms Performance: 12.185 ns/day, 1.970 hours/ns, 141.030 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9322 | 6.9322 | 6.9322 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030311 | 0.030311 | 0.030311 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11709 | 0.11709 | 0.11709 | 0.0 | 1.65 Other | | 0.01109 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339236 ave 339236 max 339236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339236 Ave neighs/atom = 169.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.606531697809, Press = -2.27046600220023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7152.7662 -7152.7662 -7218.1346 -7218.1346 252.98228 252.98228 24528.612 24528.612 -1758.3866 -1758.3866 35000 -7152.2891 -7152.2891 -7217.0488 -7217.0488 250.62672 250.62672 24512.314 24512.314 -385.1539 -385.1539 Loop time of 8.62436 on 1 procs for 1000 steps with 2000 atoms Performance: 10.018 ns/day, 2.396 hours/ns, 115.951 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4527 | 8.4527 | 8.4527 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030969 | 0.030969 | 0.030969 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10916 | 0.10916 | 0.10916 | 0.0 | 1.27 Other | | 0.0315 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339404 ave 339404 max 339404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339404 Ave neighs/atom = 169.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.703192713915, Press = -2.97894598051147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7152.2891 -7152.2891 -7217.0488 -7217.0488 250.62672 250.62672 24512.314 24512.314 -385.1539 -385.1539 36000 -7153.6667 -7153.6667 -7217.9534 -7217.9534 248.79618 248.79618 24493.891 24493.891 832.35456 832.35456 Loop time of 7.61151 on 1 procs for 1000 steps with 2000 atoms Performance: 11.351 ns/day, 2.114 hours/ns, 131.380 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4869 | 7.4869 | 7.4869 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031596 | 0.031596 | 0.031596 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.081303 | 0.081303 | 0.081303 | 0.0 | 1.07 Other | | 0.01172 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339492 ave 339492 max 339492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339492 Ave neighs/atom = 169.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.710940757575, Press = -2.26162543524359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7153.6667 -7153.6667 -7217.9534 -7217.9534 248.79618 248.79618 24493.891 24493.891 832.35456 832.35456 37000 -7153.1632 -7153.1632 -7219.6145 -7219.6145 257.17306 257.17306 24484.187 24484.187 1471.0032 1471.0032 Loop time of 8.29003 on 1 procs for 1000 steps with 2000 atoms Performance: 10.422 ns/day, 2.303 hours/ns, 120.627 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0082 | 8.0082 | 8.0082 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091268 | 0.091268 | 0.091268 | 0.0 | 1.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15905 | 0.15905 | 0.15905 | 0.0 | 1.92 Other | | 0.03145 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339562 ave 339562 max 339562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339562 Ave neighs/atom = 169.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.748578524516, Press = -1.56639240476569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7153.1632 -7153.1632 -7219.6145 -7219.6145 257.17306 257.17306 24484.187 24484.187 1471.0032 1471.0032 38000 -7154.429 -7154.429 -7217.3087 -7217.3087 243.35084 243.35084 24475.127 24475.127 2375.4491 2375.4491 Loop time of 8.41609 on 1 procs for 1000 steps with 2000 atoms Performance: 10.266 ns/day, 2.338 hours/ns, 118.820 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2072 | 8.2072 | 8.2072 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070379 | 0.070379 | 0.070379 | 0.0 | 0.84 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12743 | 0.12743 | 0.12743 | 0.0 | 1.51 Other | | 0.01108 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339702 ave 339702 max 339702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339702 Ave neighs/atom = 169.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.746439243412, Press = -0.341404655867139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7154.429 -7154.429 -7217.3087 -7217.3087 243.35084 243.35084 24475.127 24475.127 2375.4491 2375.4491 39000 -7150.7126 -7150.7126 -7218.0094 -7218.0094 260.44552 260.44552 24482.17 24482.17 1935.8266 1935.8266 Loop time of 6.88218 on 1 procs for 1000 steps with 2000 atoms Performance: 12.554 ns/day, 1.912 hours/ns, 145.303 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6755 | 6.6755 | 6.6755 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076034 | 0.076034 | 0.076034 | 0.0 | 1.10 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11924 | 0.11924 | 0.11924 | 0.0 | 1.73 Other | | 0.01141 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339880 ave 339880 max 339880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339880 Ave neighs/atom = 169.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.747369604994, Press = 0.753636813332173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7150.7126 -7150.7126 -7218.0094 -7218.0094 260.44552 260.44552 24482.17 24482.17 1935.8266 1935.8266 40000 -7153.8467 -7153.8467 -7219.117 -7219.117 252.60259 252.60259 24496.616 24496.616 512.11155 512.11155 Loop time of 8.82324 on 1 procs for 1000 steps with 2000 atoms Performance: 9.792 ns/day, 2.451 hours/ns, 113.337 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6201 | 8.6201 | 8.6201 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051548 | 0.051548 | 0.051548 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11992 | 0.11992 | 0.11992 | 0.0 | 1.36 Other | | 0.0316 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339924 ave 339924 max 339924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339924 Ave neighs/atom = 169.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.795126102387, Press = 0.915797675956505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7153.8467 -7153.8467 -7219.117 -7219.117 252.60259 252.60259 24496.616 24496.616 512.11155 512.11155 41000 -7152.195 -7152.195 -7217.4976 -7217.4976 252.72789 252.72789 24511.363 24511.363 -319.33093 -319.33093 Loop time of 8.97832 on 1 procs for 1000 steps with 2000 atoms Performance: 9.623 ns/day, 2.494 hours/ns, 111.379 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7937 | 8.7937 | 8.7937 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031581 | 0.031581 | 0.031581 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14116 | 0.14116 | 0.14116 | 0.0 | 1.57 Other | | 0.01188 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339554 ave 339554 max 339554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339554 Ave neighs/atom = 169.777 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.818238575465, Press = 0.904247013996472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7152.195 -7152.195 -7217.4976 -7217.4976 252.72789 252.72789 24511.363 24511.363 -319.33093 -319.33093 42000 -7156.9477 -7156.9477 -7220.3259 -7220.3259 245.28036 245.28036 24523.198 24523.198 -1823.8153 -1823.8153 Loop time of 8.55549 on 1 procs for 1000 steps with 2000 atoms Performance: 10.099 ns/day, 2.377 hours/ns, 116.884 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3515 | 8.3515 | 8.3515 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071577 | 0.071577 | 0.071577 | 0.0 | 0.84 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12058 | 0.12058 | 0.12058 | 0.0 | 1.41 Other | | 0.01181 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339650 ave 339650 max 339650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339650 Ave neighs/atom = 169.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.776428299614, Press = 1.02665123145836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7156.9477 -7156.9477 -7220.3259 -7220.3259 245.28036 245.28036 24523.198 24523.198 -1823.8153 -1823.8153 43000 -7150.531 -7150.531 -7215.6958 -7215.6958 252.19434 252.19434 24550.998 24550.998 -3066.7638 -3066.7638 Loop time of 7.15999 on 1 procs for 1000 steps with 2000 atoms Performance: 12.067 ns/day, 1.989 hours/ns, 139.665 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9589 | 6.9589 | 6.9589 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050832 | 0.050832 | 0.050832 | 0.0 | 0.71 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13881 | 0.13881 | 0.13881 | 0.0 | 1.94 Other | | 0.01146 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339510 ave 339510 max 339510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339510 Ave neighs/atom = 169.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.736329703008, Press = 0.2336484005835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7150.531 -7150.531 -7215.6958 -7215.6958 252.19434 252.19434 24550.998 24550.998 -3066.7638 -3066.7638 44000 -7154.4671 -7154.4671 -7217.3499 -7217.3499 243.36302 243.36302 24528.959 24528.959 -1807.6155 -1807.6155 Loop time of 6.90836 on 1 procs for 1000 steps with 2000 atoms Performance: 12.507 ns/day, 1.919 hours/ns, 144.752 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7263 | 6.7263 | 6.7263 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051157 | 0.051157 | 0.051157 | 0.0 | 0.74 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.11939 | 0.11939 | 0.11939 | 0.0 | 1.73 Other | | 0.01149 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339526 ave 339526 max 339526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339526 Ave neighs/atom = 169.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.769012939998, Press = -0.288027505335025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7154.4671 -7154.4671 -7217.3499 -7217.3499 243.36302 243.36302 24528.959 24528.959 -1807.6155 -1807.6155 45000 -7151.7207 -7151.7207 -7218.6702 -7218.6702 259.10157 259.10157 24524.538 24524.538 -1471.373 -1471.373 Loop time of 6.88134 on 1 procs for 1000 steps with 2000 atoms Performance: 12.556 ns/day, 1.911 hours/ns, 145.321 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.699 | 6.699 | 6.699 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031016 | 0.031016 | 0.031016 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13977 | 0.13977 | 0.13977 | 0.0 | 2.03 Other | | 0.01148 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339432 ave 339432 max 339432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339432 Ave neighs/atom = 169.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.762105255616, Press = -0.719422646818176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7151.7207 -7151.7207 -7218.6702 -7218.6702 259.10157 259.10157 24524.538 24524.538 -1471.373 -1471.373 46000 -7150.4945 -7150.4945 -7217.8531 -7217.8531 260.68497 260.68497 24511.82 24511.82 -361.19127 -361.19127 Loop time of 7.76062 on 1 procs for 1000 steps with 2000 atoms Performance: 11.133 ns/day, 2.156 hours/ns, 128.856 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6176 | 7.6176 | 7.6176 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031437 | 0.031437 | 0.031437 | 0.0 | 0.41 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.099912 | 0.099912 | 0.099912 | 0.0 | 1.29 Other | | 0.01167 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339318 ave 339318 max 339318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339318 Ave neighs/atom = 169.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.733195779155, Press = -0.757074874837048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7150.4945 -7150.4945 -7217.8531 -7217.8531 260.68497 260.68497 24511.82 24511.82 -361.19127 -361.19127 47000 -7153.1186 -7153.1186 -7218.7902 -7218.7902 254.1559 254.1559 24498.785 24498.785 446.80489 446.80489 Loop time of 7.383 on 1 procs for 1000 steps with 2000 atoms Performance: 11.703 ns/day, 2.051 hours/ns, 135.446 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2184 | 7.2184 | 7.2184 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031792 | 0.031792 | 0.031792 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12096 | 0.12096 | 0.12096 | 0.0 | 1.64 Other | | 0.0118 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339572 ave 339572 max 339572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339572 Ave neighs/atom = 169.786 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.78698054171, Press = -0.859276234797823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7153.1186 -7153.1186 -7218.7902 -7218.7902 254.1559 254.1559 24498.785 24498.785 446.80489 446.80489 48000 -7151.5556 -7151.5556 -7217.8642 -7217.8642 256.62106 256.62106 24471.679 24471.679 2720.9672 2720.9672 Loop time of 6.75758 on 1 procs for 1000 steps with 2000 atoms Performance: 12.786 ns/day, 1.877 hours/ns, 147.982 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6381 | 6.6381 | 6.6381 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030422 | 0.030422 | 0.030422 | 0.0 | 0.45 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.07781 | 0.07781 | 0.07781 | 0.0 | 1.15 Other | | 0.01123 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339562 ave 339562 max 339562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339562 Ave neighs/atom = 169.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.831704417617, Press = -1.38374291331723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7151.5556 -7151.5556 -7217.8642 -7217.8642 256.62106 256.62106 24471.679 24471.679 2720.9672 2720.9672 49000 -7150.9085 -7150.9085 -7217.5841 -7217.5841 258.04165 258.04165 24457.584 24457.584 3887.1266 3887.1266 Loop time of 6.4639 on 1 procs for 1000 steps with 2000 atoms Performance: 13.367 ns/day, 1.796 hours/ns, 154.705 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3256 | 6.3256 | 6.3256 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047754 | 0.047754 | 0.047754 | 0.0 | 0.74 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.079178 | 0.079178 | 0.079178 | 0.0 | 1.22 Other | | 0.01138 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339818 ave 339818 max 339818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339818 Ave neighs/atom = 169.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.836522660153, Press = -0.297187689975187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7150.9085 -7150.9085 -7217.5841 -7217.5841 258.04165 258.04165 24457.584 24457.584 3887.1266 3887.1266 50000 -7152.0751 -7152.0751 -7218.9516 -7218.9516 258.81874 258.81874 24482.323 24482.323 1719.857 1719.857 Loop time of 6.19188 on 1 procs for 1000 steps with 2000 atoms Performance: 13.954 ns/day, 1.720 hours/ns, 161.502 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0114 | 6.0114 | 6.0114 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030457 | 0.030457 | 0.030457 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1389 | 0.1389 | 0.1389 | 0.0 | 2.24 Other | | 0.0111 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340050 ave 340050 max 340050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340050 Ave neighs/atom = 170.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.900791898824, Press = 0.54313851713259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7152.0751 -7152.0751 -7218.9516 -7218.9516 258.81874 258.81874 24482.323 24482.323 1719.857 1719.857 51000 -7150.9706 -7150.9706 -7218.1531 -7218.1531 260.00315 260.00315 24501.33 24501.33 391.58024 391.58024 Loop time of 5.29347 on 1 procs for 1000 steps with 2000 atoms Performance: 16.322 ns/day, 1.470 hours/ns, 188.912 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1695 | 5.1695 | 5.1695 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031147 | 0.031147 | 0.031147 | 0.0 | 0.59 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.08095 | 0.08095 | 0.08095 | 0.0 | 1.53 Other | | 0.01187 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339578 ave 339578 max 339578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339578 Ave neighs/atom = 169.789 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.916385711944, Press = 0.727551041722993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7150.9706 -7150.9706 -7218.1531 -7218.1531 260.00315 260.00315 24501.33 24501.33 391.58024 391.58024 52000 -7153.3552 -7153.3552 -7218.2798 -7218.2798 251.26478 251.26478 24506.6 24506.6 -96.141782 -96.141782 Loop time of 5.16308 on 1 procs for 1000 steps with 2000 atoms Performance: 16.734 ns/day, 1.434 hours/ns, 193.683 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0408 | 5.0408 | 5.0408 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031034 | 0.031034 | 0.031034 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.079698 | 0.079698 | 0.079698 | 0.0 | 1.54 Other | | 0.0115 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339542 ave 339542 max 339542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339542 Ave neighs/atom = 169.771 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.973024996818, Press = 0.626740451316209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7153.3552 -7153.3552 -7218.2798 -7218.2798 251.26478 251.26478 24506.6 24506.6 -96.141782 -96.141782 53000 -7151.9033 -7151.9033 -7218.0441 -7218.0441 255.9718 255.9718 24512.933 24512.933 -568.05936 -568.05936 Loop time of 5.60359 on 1 procs for 1000 steps with 2000 atoms Performance: 15.419 ns/day, 1.557 hours/ns, 178.457 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.482 | 5.482 | 5.482 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030821 | 0.030821 | 0.030821 | 0.0 | 0.55 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.079342 | 0.079342 | 0.079342 | 0.0 | 1.42 Other | | 0.0114 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339490 ave 339490 max 339490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339490 Ave neighs/atom = 169.745 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.965052231203, Press = 0.643223374538314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7151.9033 -7151.9033 -7218.0441 -7218.0441 255.9718 255.9718 24512.933 24512.933 -568.05936 -568.05936 54000 -7153.7155 -7153.7155 -7218.2545 -7218.2545 249.77277 249.77277 24543.218 24543.218 -2949.9383 -2949.9383 Loop time of 6.04417 on 1 procs for 1000 steps with 2000 atoms Performance: 14.295 ns/day, 1.679 hours/ns, 165.449 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9041 | 5.9041 | 5.9041 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030217 | 0.030217 | 0.030217 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.098476 | 0.098476 | 0.098476 | 0.0 | 1.63 Other | | 0.0114 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339432 ave 339432 max 339432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339432 Ave neighs/atom = 169.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.923243274365, Press = 1.15831189879173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7153.7155 -7153.7155 -7218.2545 -7218.2545 249.77277 249.77277 24543.218 24543.218 -2949.9383 -2949.9383 55000 -7153.0019 -7153.0019 -7218.0002 -7218.0002 251.55011 251.55011 24544.504 24544.504 -2970.1724 -2970.1724 Loop time of 6.11701 on 1 procs for 1000 steps with 2000 atoms Performance: 14.125 ns/day, 1.699 hours/ns, 163.479 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8953 | 5.8953 | 5.8953 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05103 | 0.05103 | 0.05103 | 0.0 | 0.83 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15922 | 0.15922 | 0.15922 | 0.0 | 2.60 Other | | 0.01143 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339102 ave 339102 max 339102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339102 Ave neighs/atom = 169.551 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.907022417718, Press = 0.191499878704923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7153.0019 -7153.0019 -7218.0002 -7218.0002 251.55011 251.55011 24544.504 24544.504 -2970.1724 -2970.1724 56000 -7151.0701 -7151.0701 -7218.4252 -7218.4252 260.67125 260.67125 24530.206 24530.206 -1800.2395 -1800.2395 Loop time of 6.53641 on 1 procs for 1000 steps with 2000 atoms Performance: 13.218 ns/day, 1.816 hours/ns, 152.989 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2955 | 6.2955 | 6.2955 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050584 | 0.050584 | 0.050584 | 0.0 | 0.77 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15901 | 0.15901 | 0.15901 | 0.0 | 2.43 Other | | 0.03124 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339324 ave 339324 max 339324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339324 Ave neighs/atom = 169.662 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.903087742387, Press = -0.33421822969899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7151.0701 -7151.0701 -7218.4252 -7218.4252 260.67125 260.67125 24530.206 24530.206 -1800.2395 -1800.2395 57000 -7157.2217 -7157.2217 -7220.3741 -7220.3741 244.40661 244.40661 24512.922 24512.922 -983.20338 -983.20338 Loop time of 6.20422 on 1 procs for 1000 steps with 2000 atoms Performance: 13.926 ns/day, 1.723 hours/ns, 161.181 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.966 | 5.966 | 5.966 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087615 | 0.087615 | 0.087615 | 0.0 | 1.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13932 | 0.13932 | 0.13932 | 0.0 | 2.25 Other | | 0.01126 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339338 ave 339338 max 339338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339338 Ave neighs/atom = 169.669 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.892010500069, Press = -0.617043738993814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7157.2217 -7157.2217 -7220.3741 -7220.3741 244.40661 244.40661 24512.922 24512.922 -983.20338 -983.20338 58000 -7150.9192 -7150.9192 -7217.8128 -7217.8128 258.8849 258.8849 24508.261 24508.261 -102.03595 -102.03595 Loop time of 6.37537 on 1 procs for 1000 steps with 2000 atoms Performance: 13.552 ns/day, 1.771 hours/ns, 156.854 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2509 | 6.2509 | 6.2509 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031925 | 0.031925 | 0.031925 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.080758 | 0.080758 | 0.080758 | 0.0 | 1.27 Other | | 0.01173 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339240 ave 339240 max 339240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339240 Ave neighs/atom = 169.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.870178336441, Press = -0.743943576614945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7150.9192 -7150.9192 -7217.8128 -7217.8128 258.8849 258.8849 24508.261 24508.261 -102.03595 -102.03595 59000 -7149.3077 -7149.3077 -7215.4065 -7215.4065 255.80925 255.80925 24476.33 24476.33 2747.5245 2747.5245 Loop time of 5.83649 on 1 procs for 1000 steps with 2000 atoms Performance: 14.803 ns/day, 1.621 hours/ns, 171.336 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7162 | 5.7162 | 5.7162 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030548 | 0.030548 | 0.030548 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.078419 | 0.078419 | 0.078419 | 0.0 | 1.34 Other | | 0.0113 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339444 ave 339444 max 339444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339444 Ave neighs/atom = 169.722 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.909751117647, Press = -1.55456073833691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7149.3077 -7149.3077 -7215.4065 -7215.4065 255.80925 255.80925 24476.33 24476.33 2747.5245 2747.5245 60000 -7151.9584 -7151.9584 -7217.3891 -7217.3891 253.22353 253.22353 24474.695 24474.695 2537.264 2537.264 Loop time of 5.8269 on 1 procs for 1000 steps with 2000 atoms Performance: 14.828 ns/day, 1.619 hours/ns, 171.618 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5939 | 5.5939 | 5.5939 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071748 | 0.071748 | 0.071748 | 0.0 | 1.23 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14978 | 0.14978 | 0.14978 | 0.0 | 2.57 Other | | 0.01142 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339906 ave 339906 max 339906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339906 Ave neighs/atom = 169.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.931330413484, Press = -0.428203219323935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7151.9584 -7151.9584 -7217.3891 -7217.3891 253.22353 253.22353 24474.695 24474.695 2537.264 2537.264 61000 -7154.3398 -7154.3398 -7218.7843 -7218.7843 249.40686 249.40686 24483.78 24483.78 1492.3998 1492.3998 Loop time of 6.78953 on 1 procs for 1000 steps with 2000 atoms Performance: 12.725 ns/day, 1.886 hours/ns, 147.286 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6481 | 6.6481 | 6.6481 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030968 | 0.030968 | 0.030968 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.098849 | 0.098849 | 0.098849 | 0.0 | 1.46 Other | | 0.01154 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339694 ave 339694 max 339694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339694 Ave neighs/atom = 169.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 24506.0247626419 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0