# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.079688191413879*${_u_distance} variable latticeconst_converted equal 5.079688191413879*1 lattice bcc ${latticeconst_converted} lattice bcc 5.07968819141388 Lattice spacing in x,y,z = 5.07969 5.07969 5.07969 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (50.7969 50.7969 50.7969) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000217915 secs variable mass_converted equal 137.327*${_u_mass} variable mass_converted equal 137.327*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ba__MO_143487634619_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ba mass 1 ${mass_converted} mass 1 137.327 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 131072.373510382 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 131072.373510382/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 131072.373510382/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 131072.373510382/(1*1*${_u_distance}) variable V0_metal equal 131072.373510382/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 131072.373510382*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 131072.373510382 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 15.4338 ghost atom cutoff = 15.4338 binsize = 7.7169, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 15.4338 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3153.2337 -3153.2337 -3234.1489 -3234.1489 313.15 313.15 131072.37 131072.37 659.38544 659.38544 1000 -3057.23 -3057.23 -3139.5815 -3139.5815 318.70896 318.70896 135029.91 135029.91 275.17098 275.17098 Loop time of 17.3747 on 1 procs for 1000 steps with 2000 atoms Performance: 4.973 ns/day, 4.826 hours/ns, 57.555 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.054 | 17.054 | 17.054 | 0.0 | 98.16 Neigh | 0.088909 | 0.088909 | 0.088909 | 0.0 | 0.51 Comm | 0.058662 | 0.058662 | 0.058662 | 0.0 | 0.34 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.16037 | 0.16037 | 0.16037 | 0.0 | 0.92 Other | | 0.01251 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6301 ave 6301 max 6301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464748 ave 464748 max 464748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464748 Ave neighs/atom = 232.374 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3057.23 -3057.23 -3139.5815 -3139.5815 318.70896 318.70896 135029.91 135029.91 275.17098 275.17098 2000 -3066.9674 -3066.9674 -3148.5829 -3148.5829 315.86042 315.86042 135122.04 135122.04 36.704933 36.704933 Loop time of 15.9617 on 1 procs for 1000 steps with 2000 atoms Performance: 5.413 ns/day, 4.434 hours/ns, 62.650 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.653 | 15.653 | 15.653 | 0.0 | 98.07 Neigh | 0.15097 | 0.15097 | 0.15097 | 0.0 | 0.95 Comm | 0.036809 | 0.036809 | 0.036809 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.088708 | 0.088708 | 0.088708 | 0.0 | 0.56 Other | | 0.03227 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6264 ave 6264 max 6264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465530 ave 465530 max 465530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465530 Ave neighs/atom = 232.765 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3066.9674 -3066.9674 -3148.5829 -3148.5829 315.86042 315.86042 135122.04 135122.04 36.704933 36.704933 3000 -3067.7715 -3067.7715 -3148.8126 -3148.8126 313.63768 313.63768 135168.57 135168.57 -4.1717946 -4.1717946 Loop time of 16.2456 on 1 procs for 1000 steps with 2000 atoms Performance: 5.318 ns/day, 4.513 hours/ns, 61.555 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.92 | 15.92 | 15.92 | 0.0 | 98.00 Neigh | 0.079279 | 0.079279 | 0.079279 | 0.0 | 0.49 Comm | 0.11642 | 0.11642 | 0.11642 | 0.0 | 0.72 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11769 | 0.11769 | 0.11769 | 0.0 | 0.72 Other | | 0.01198 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6277 ave 6277 max 6277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464734 ave 464734 max 464734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464734 Ave neighs/atom = 232.367 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3067.7715 -3067.7715 -3148.8126 -3148.8126 313.63768 313.63768 135168.57 135168.57 -4.1717946 -4.1717946 4000 -3066.6538 -3066.6538 -3148.7267 -3148.7267 317.6305 317.6305 135289.83 135289.83 -76.591469 -76.591469 Loop time of 15.5026 on 1 procs for 1000 steps with 2000 atoms Performance: 5.573 ns/day, 4.306 hours/ns, 64.505 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.158 | 15.158 | 15.158 | 0.0 | 97.78 Neigh | 0.080157 | 0.080157 | 0.080157 | 0.0 | 0.52 Comm | 0.035772 | 0.035772 | 0.035772 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19695 | 0.19695 | 0.19695 | 0.0 | 1.27 Other | | 0.03182 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6319 ave 6319 max 6319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464640 ave 464640 max 464640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464640 Ave neighs/atom = 232.32 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3066.6538 -3066.6538 -3148.7267 -3148.7267 317.6305 317.6305 135289.83 135289.83 -76.591469 -76.591469 5000 -3067.1644 -3067.1644 -3149.8756 -3149.8756 320.10079 320.10079 135294.31 135294.31 -100.10491 -100.10491 Loop time of 16.6864 on 1 procs for 1000 steps with 2000 atoms Performance: 5.178 ns/day, 4.635 hours/ns, 59.929 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.398 | 16.398 | 16.398 | 0.0 | 98.27 Neigh | 0.06521 | 0.06521 | 0.06521 | 0.0 | 0.39 Comm | 0.036942 | 0.036942 | 0.036942 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1737 | 0.1737 | 0.1737 | 0.0 | 1.04 Other | | 0.01223 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6243 ave 6243 max 6243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465628 ave 465628 max 465628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465628 Ave neighs/atom = 232.814 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 319.840263382588, Press = -122.654386344574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3067.1644 -3067.1644 -3149.8756 -3149.8756 320.10079 320.10079 135294.31 135294.31 -100.10491 -100.10491 6000 -3067.6796 -3067.6796 -3149.3903 -3149.3903 316.22875 316.22875 135204 135204 -45.691754 -45.691754 Loop time of 15.4973 on 1 procs for 1000 steps with 2000 atoms Performance: 5.575 ns/day, 4.305 hours/ns, 64.527 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.146 | 15.146 | 15.146 | 0.0 | 97.73 Neigh | 0.07668 | 0.07668 | 0.07668 | 0.0 | 0.49 Comm | 0.078224 | 0.078224 | 0.078224 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18373 | 0.18373 | 0.18373 | 0.0 | 1.19 Other | | 0.01251 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6242 ave 6242 max 6242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464820 ave 464820 max 464820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464820 Ave neighs/atom = 232.41 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.088125574189, Press = -16.8894764210752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3067.6796 -3067.6796 -3149.3903 -3149.3903 316.22875 316.22875 135204 135204 -45.691754 -45.691754 7000 -3066.5638 -3066.5638 -3148.21 -3148.21 315.97908 315.97908 135010.46 135010.46 99.975599 99.975599 Loop time of 15.8035 on 1 procs for 1000 steps with 2000 atoms Performance: 5.467 ns/day, 4.390 hours/ns, 63.277 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.526 | 15.526 | 15.526 | 0.0 | 98.25 Neigh | 0.084275 | 0.084275 | 0.084275 | 0.0 | 0.53 Comm | 0.077915 | 0.077915 | 0.077915 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10261 | 0.10261 | 0.10261 | 0.0 | 0.65 Other | | 0.01226 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6287 ave 6287 max 6287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463718 ave 463718 max 463718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463718 Ave neighs/atom = 231.859 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.201233832693, Press = -8.81977524747897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3066.5638 -3066.5638 -3148.21 -3148.21 315.97908 315.97908 135010.46 135010.46 99.975599 99.975599 8000 -3068.5912 -3068.5912 -3149.914 -3149.914 314.72792 314.72792 134796.94 134796.94 205.41569 205.41569 Loop time of 16.1268 on 1 procs for 1000 steps with 2000 atoms Performance: 5.358 ns/day, 4.480 hours/ns, 62.009 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.831 | 15.831 | 15.831 | 0.0 | 98.16 Neigh | 0.084328 | 0.084328 | 0.084328 | 0.0 | 0.52 Comm | 0.057095 | 0.057095 | 0.057095 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14239 | 0.14239 | 0.14239 | 0.0 | 0.88 Other | | 0.01216 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6252 ave 6252 max 6252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465362 ave 465362 max 465362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465362 Ave neighs/atom = 232.681 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.181142263627, Press = -2.71556942196061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3068.5912 -3068.5912 -3149.914 -3149.914 314.72792 314.72792 134796.94 134796.94 205.41569 205.41569 9000 -3071.6131 -3071.6131 -3151.6983 -3151.6983 309.93801 309.93801 134854.27 134854.27 105.84006 105.84006 Loop time of 18.7535 on 1 procs for 1000 steps with 2000 atoms Performance: 4.607 ns/day, 5.209 hours/ns, 53.324 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.391 | 18.391 | 18.391 | 0.0 | 98.07 Neigh | 0.089809 | 0.089809 | 0.089809 | 0.0 | 0.48 Comm | 0.097246 | 0.097246 | 0.097246 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.143 | 0.143 | 0.143 | 0.0 | 0.76 Other | | 0.03233 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6219 ave 6219 max 6219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465024 ave 465024 max 465024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465024 Ave neighs/atom = 232.512 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.552474114984, Press = -1.36297040879997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3071.6131 -3071.6131 -3151.6983 -3151.6983 309.93801 309.93801 134854.27 134854.27 105.84006 105.84006 10000 -3069.7098 -3069.7098 -3151.0966 -3151.0966 314.97511 314.97511 134992.3 134992.3 49.362089 49.362089 Loop time of 15.7081 on 1 procs for 1000 steps with 2000 atoms Performance: 5.500 ns/day, 4.363 hours/ns, 63.662 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.474 | 15.474 | 15.474 | 0.0 | 98.51 Neigh | 0.061787 | 0.061787 | 0.061787 | 0.0 | 0.39 Comm | 0.057365 | 0.057365 | 0.057365 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083059 | 0.083059 | 0.083059 | 0.0 | 0.53 Other | | 0.03229 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6329 ave 6329 max 6329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466456 ave 466456 max 466456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466456 Ave neighs/atom = 233.228 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.406270849375, Press = -0.618097363186616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3069.7098 -3069.7098 -3151.0966 -3151.0966 314.97511 314.97511 134992.3 134992.3 49.362089 49.362089 11000 -3068.4598 -3068.4598 -3148.8536 -3148.8536 311.13238 311.13238 135233.98 135233.98 -66.28624 -66.28624 Loop time of 15.22 on 1 procs for 1000 steps with 2000 atoms Performance: 5.677 ns/day, 4.228 hours/ns, 65.703 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.884 | 14.884 | 14.884 | 0.0 | 97.80 Neigh | 0.12525 | 0.12525 | 0.12525 | 0.0 | 0.82 Comm | 0.056834 | 0.056834 | 0.056834 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.80 Other | | 0.03195 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6261 ave 6261 max 6261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467200 ave 467200 max 467200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467200 Ave neighs/atom = 233.6 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.862293758351, Press = -0.626211769769298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3068.4598 -3068.4598 -3148.8536 -3148.8536 311.13238 311.13238 135233.98 135233.98 -66.28624 -66.28624 12000 -3072.1291 -3072.1291 -3149.8789 -3149.8789 300.89983 300.89983 135239.7 135239.7 -111.4859 -111.4859 Loop time of 17.4182 on 1 procs for 1000 steps with 2000 atoms Performance: 4.960 ns/day, 4.838 hours/ns, 57.411 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.019 | 17.019 | 17.019 | 0.0 | 97.71 Neigh | 0.16762 | 0.16762 | 0.16762 | 0.0 | 0.96 Comm | 0.077189 | 0.077189 | 0.077189 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12225 | 0.12225 | 0.12225 | 0.0 | 0.70 Other | | 0.0322 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6252 ave 6252 max 6252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465656 ave 465656 max 465656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465656 Ave neighs/atom = 232.828 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.938587301201, Press = -0.998123329909639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3072.1291 -3072.1291 -3149.8789 -3149.8789 300.89983 300.89983 135239.7 135239.7 -111.4859 -111.4859 13000 -3068.9518 -3068.9518 -3151.0041 -3151.0041 317.55073 317.55073 135294.25 135294.25 -119.84153 -119.84153 Loop time of 15.6056 on 1 procs for 1000 steps with 2000 atoms Performance: 5.536 ns/day, 4.335 hours/ns, 64.080 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.291 | 15.291 | 15.291 | 0.0 | 97.99 Neigh | 0.1216 | 0.1216 | 0.1216 | 0.0 | 0.78 Comm | 0.057409 | 0.057409 | 0.057409 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12314 | 0.12314 | 0.12314 | 0.0 | 0.79 Other | | 0.01214 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6329 ave 6329 max 6329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464576 ave 464576 max 464576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464576 Ave neighs/atom = 232.288 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.82721362343, Press = -2.17031462120793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3068.9518 -3068.9518 -3151.0041 -3151.0041 317.55073 317.55073 135294.25 135294.25 -119.84153 -119.84153 14000 -3071.4131 -3071.4131 -3150.7794 -3150.7794 307.15565 307.15565 135040.49 135040.49 2.7025193 2.7025193 Loop time of 16.0656 on 1 procs for 1000 steps with 2000 atoms Performance: 5.378 ns/day, 4.463 hours/ns, 62.245 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.728 | 15.728 | 15.728 | 0.0 | 97.90 Neigh | 0.064823 | 0.064823 | 0.064823 | 0.0 | 0.40 Comm | 0.077582 | 0.077582 | 0.077582 | 0.0 | 0.48 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16268 | 0.16268 | 0.16268 | 0.0 | 1.01 Other | | 0.03226 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6278 ave 6278 max 6278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466372 ave 466372 max 466372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466372 Ave neighs/atom = 233.186 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.786503863328, Press = -2.3190513154637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3071.4131 -3071.4131 -3150.7794 -3150.7794 307.15565 307.15565 135040.49 135040.49 2.7025193 2.7025193 15000 -3067.6407 -3067.6407 -3150.6259 -3150.6259 321.16126 321.16126 134901.63 134901.63 122.15754 122.15754 Loop time of 15.4027 on 1 procs for 1000 steps with 2000 atoms Performance: 5.609 ns/day, 4.279 hours/ns, 64.924 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.102 | 15.102 | 15.102 | 0.0 | 98.05 Neigh | 0.1041 | 0.1041 | 0.1041 | 0.0 | 0.68 Comm | 0.061528 | 0.061528 | 0.061528 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1024 | 0.1024 | 0.1024 | 0.0 | 0.66 Other | | 0.03212 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6210 ave 6210 max 6210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464244 ave 464244 max 464244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464244 Ave neighs/atom = 232.122 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.882055050836, Press = -1.82283650987824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3067.6407 -3067.6407 -3150.6259 -3150.6259 321.16126 321.16126 134901.63 134901.63 122.15754 122.15754 16000 -3068.8349 -3068.8349 -3152.1771 -3152.1771 322.54299 322.54299 134760.05 134760.05 166.32639 166.32639 Loop time of 12.8339 on 1 procs for 1000 steps with 2000 atoms Performance: 6.732 ns/day, 3.565 hours/ns, 77.919 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.619 | 12.619 | 12.619 | 0.0 | 98.33 Neigh | 0.061889 | 0.061889 | 0.061889 | 0.0 | 0.48 Comm | 0.057359 | 0.057359 | 0.057359 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.082911 | 0.082911 | 0.082911 | 0.0 | 0.65 Other | | 0.01246 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6287 ave 6287 max 6287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466146 ave 466146 max 466146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466146 Ave neighs/atom = 233.073 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.89895766712, Press = -0.869617073623695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3068.8349 -3068.8349 -3152.1771 -3152.1771 322.54299 322.54299 134760.05 134760.05 166.32639 166.32639 17000 -3073.1603 -3073.1603 -3152.5825 -3152.5825 307.37184 307.37184 134778.21 134778.21 136.57933 136.57933 Loop time of 12.6326 on 1 procs for 1000 steps with 2000 atoms Performance: 6.839 ns/day, 3.509 hours/ns, 79.161 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.305 | 12.305 | 12.305 | 0.0 | 97.41 Neigh | 0.11102 | 0.11102 | 0.11102 | 0.0 | 0.88 Comm | 0.037792 | 0.037792 | 0.037792 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16637 | 0.16637 | 0.16637 | 0.0 | 1.32 Other | | 0.0122 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468786 ave 468786 max 468786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468786 Ave neighs/atom = 234.393 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.798228356048, Press = -0.355331372371923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3073.1603 -3073.1603 -3152.5825 -3152.5825 307.37184 307.37184 134778.21 134778.21 136.57933 136.57933 18000 -3069.5091 -3069.5091 -3150.1467 -3150.1467 312.07599 312.07599 135181.63 135181.63 -51.306454 -51.306454 Loop time of 11.3429 on 1 procs for 1000 steps with 2000 atoms Performance: 7.617 ns/day, 3.151 hours/ns, 88.161 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.085 | 11.085 | 11.085 | 0.0 | 97.72 Neigh | 0.085245 | 0.085245 | 0.085245 | 0.0 | 0.75 Comm | 0.038018 | 0.038018 | 0.038018 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12267 | 0.12267 | 0.12267 | 0.0 | 1.08 Other | | 0.01221 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6264 ave 6264 max 6264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467326 ave 467326 max 467326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467326 Ave neighs/atom = 233.663 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.727439719711, Press = -0.278472659866948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3069.5091 -3069.5091 -3150.1467 -3150.1467 312.07599 312.07599 135181.63 135181.63 -51.306454 -51.306454 19000 -3069.2888 -3069.2888 -3150.1675 -3150.1675 313.00868 313.00868 135176.71 135176.71 -44.608713 -44.608713 Loop time of 13.0085 on 1 procs for 1000 steps with 2000 atoms Performance: 6.642 ns/day, 3.613 hours/ns, 76.873 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.796 | 12.796 | 12.796 | 0.0 | 98.36 Neigh | 0.0598 | 0.0598 | 0.0598 | 0.0 | 0.46 Comm | 0.037043 | 0.037043 | 0.037043 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10355 | 0.10355 | 0.10355 | 0.0 | 0.80 Other | | 0.01231 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6357 ave 6357 max 6357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467352 ave 467352 max 467352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467352 Ave neighs/atom = 233.676 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.689446216251, Press = -0.40731416237432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3069.2888 -3069.2888 -3150.1675 -3150.1675 313.00868 313.00868 135176.71 135176.71 -44.608713 -44.608713 20000 -3072.0988 -3072.0988 -3153.8707 -3153.8707 316.4657 316.4657 134989.55 134989.55 -11.665459 -11.665459 Loop time of 14.3289 on 1 procs for 1000 steps with 2000 atoms Performance: 6.030 ns/day, 3.980 hours/ns, 69.789 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.049 | 14.049 | 14.049 | 0.0 | 98.04 Neigh | 0.066012 | 0.066012 | 0.066012 | 0.0 | 0.46 Comm | 0.098121 | 0.098121 | 0.098121 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10349 | 0.10349 | 0.10349 | 0.0 | 0.72 Other | | 0.01265 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6260 ave 6260 max 6260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469400 ave 469400 max 469400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469400 Ave neighs/atom = 234.7 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.674245780649, Press = -0.50237847850538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3072.0988 -3072.0988 -3153.8707 -3153.8707 316.4657 316.4657 134989.55 134989.55 -11.665459 -11.665459 21000 -3067.6681 -3067.6681 -3150.7588 -3150.7588 321.56981 321.56981 135074.86 135074.86 20.377311 20.377311 Loop time of 12.2976 on 1 procs for 1000 steps with 2000 atoms Performance: 7.026 ns/day, 3.416 hours/ns, 81.316 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.017 | 12.017 | 12.017 | 0.0 | 97.71 Neigh | 0.075072 | 0.075072 | 0.075072 | 0.0 | 0.61 Comm | 0.067538 | 0.067538 | 0.067538 | 0.0 | 0.55 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12587 | 0.12587 | 0.12587 | 0.0 | 1.02 Other | | 0.01256 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6240 ave 6240 max 6240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467330 ave 467330 max 467330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467330 Ave neighs/atom = 233.665 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.741074074703, Press = -0.441061890579824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3067.6681 -3067.6681 -3150.7588 -3150.7588 321.56981 321.56981 135074.86 135074.86 20.377311 20.377311 22000 -3067.4211 -3067.4211 -3148.7416 -3148.7416 314.71858 314.71858 135161.83 135161.83 -17.674817 -17.674817 Loop time of 11.7336 on 1 procs for 1000 steps with 2000 atoms Performance: 7.363 ns/day, 3.259 hours/ns, 85.226 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.489 | 11.489 | 11.489 | 0.0 | 97.91 Neigh | 0.073513 | 0.073513 | 0.073513 | 0.0 | 0.63 Comm | 0.056533 | 0.056533 | 0.056533 | 0.0 | 0.48 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.10257 | 0.10257 | 0.10257 | 0.0 | 0.87 Other | | 0.01215 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6311 ave 6311 max 6311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466810 ave 466810 max 466810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466810 Ave neighs/atom = 233.405 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.76006945334, Press = -0.437456266692198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3067.4211 -3067.4211 -3148.7416 -3148.7416 314.71858 314.71858 135161.83 135161.83 -17.674817 -17.674817 23000 -3068.1321 -3068.1321 -3150.0188 -3150.0188 316.90992 316.90992 135138.52 135138.52 1.2087694 1.2087694 Loop time of 12.377 on 1 procs for 1000 steps with 2000 atoms Performance: 6.981 ns/day, 3.438 hours/ns, 80.795 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.118 | 12.118 | 12.118 | 0.0 | 97.91 Neigh | 0.06821 | 0.06821 | 0.06821 | 0.0 | 0.55 Comm | 0.036183 | 0.036183 | 0.036183 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14204 | 0.14204 | 0.14204 | 0.0 | 1.15 Other | | 0.01207 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6302 ave 6302 max 6302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465164 ave 465164 max 465164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465164 Ave neighs/atom = 232.582 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.794393678058, Press = -0.323826998065899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3068.1321 -3068.1321 -3150.0188 -3150.0188 316.90992 316.90992 135138.52 135138.52 1.2087694 1.2087694 24000 -3067.4669 -3067.4669 -3147.5314 -3147.5314 309.85804 309.85804 135319.69 135319.69 -86.210585 -86.210585 Loop time of 13.2356 on 1 procs for 1000 steps with 2000 atoms Performance: 6.528 ns/day, 3.677 hours/ns, 75.554 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.94 | 12.94 | 12.94 | 0.0 | 97.77 Neigh | 0.082805 | 0.082805 | 0.082805 | 0.0 | 0.63 Comm | 0.037079 | 0.037079 | 0.037079 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1234 | 0.1234 | 0.1234 | 0.0 | 0.93 Other | | 0.05224 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6246 ave 6246 max 6246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465906 ave 465906 max 465906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465906 Ave neighs/atom = 232.953 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.786759198768, Press = -0.180362302366656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3067.4669 -3067.4669 -3147.5314 -3147.5314 309.85804 309.85804 135319.69 135319.69 -86.210585 -86.210585 25000 -3069.055 -3069.055 -3149.0342 -3149.0342 309.52804 309.52804 135601.58 135601.58 -283.03273 -283.03273 Loop time of 12.56 on 1 procs for 1000 steps with 2000 atoms Performance: 6.879 ns/day, 3.489 hours/ns, 79.618 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.319 | 12.319 | 12.319 | 0.0 | 98.08 Neigh | 0.10855 | 0.10855 | 0.10855 | 0.0 | 0.86 Comm | 0.037162 | 0.037162 | 0.037162 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.082955 | 0.082955 | 0.082955 | 0.0 | 0.66 Other | | 0.01223 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6230 ave 6230 max 6230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463480 ave 463480 max 463480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463480 Ave neighs/atom = 231.74 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.772822173636, Press = -0.548805731911271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3069.055 -3069.055 -3149.0342 -3149.0342 309.52804 309.52804 135601.58 135601.58 -283.03273 -283.03273 26000 -3070.1913 -3070.1913 -3152.9259 -3152.9259 320.19161 320.19161 135484.69 135484.69 -269.88178 -269.88178 Loop time of 10.8258 on 1 procs for 1000 steps with 2000 atoms Performance: 7.981 ns/day, 3.007 hours/ns, 92.372 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.633 | 10.633 | 10.633 | 0.0 | 98.22 Neigh | 0.062549 | 0.062549 | 0.062549 | 0.0 | 0.58 Comm | 0.037261 | 0.037261 | 0.037261 | 0.0 | 0.34 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.081275 | 0.081275 | 0.081275 | 0.0 | 0.75 Other | | 0.01196 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6299 ave 6299 max 6299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464786 ave 464786 max 464786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464786 Ave neighs/atom = 232.393 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.842543819619, Press = -1.02683573993655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3070.1913 -3070.1913 -3152.9259 -3152.9259 320.19161 320.19161 135484.69 135484.69 -269.88178 -269.88178 27000 -3069.5249 -3069.5249 -3151.428 -3151.428 316.97328 316.97328 135081.1 135081.1 -10.324299 -10.324299 Loop time of 11.9816 on 1 procs for 1000 steps with 2000 atoms Performance: 7.211 ns/day, 3.328 hours/ns, 83.462 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.704 | 11.704 | 11.704 | 0.0 | 97.68 Neigh | 0.084652 | 0.084652 | 0.084652 | 0.0 | 0.71 Comm | 0.037235 | 0.037235 | 0.037235 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1431 | 0.1431 | 0.1431 | 0.0 | 1.19 Other | | 0.01282 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6201 ave 6201 max 6201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465196 ave 465196 max 465196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465196 Ave neighs/atom = 232.598 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.871956981847, Press = -0.833536061745053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -3069.5249 -3069.5249 -3151.428 -3151.428 316.97328 316.97328 135081.1 135081.1 -10.324299 -10.324299 28000 -3069.2924 -3069.2924 -3150.8454 -3150.8454 315.61849 315.61849 135010.44 135010.44 54.464227 54.464227 Loop time of 11.584 on 1 procs for 1000 steps with 2000 atoms Performance: 7.459 ns/day, 3.218 hours/ns, 86.326 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.357 | 11.357 | 11.357 | 0.0 | 98.04 Neigh | 0.074704 | 0.074704 | 0.074704 | 0.0 | 0.64 Comm | 0.037098 | 0.037098 | 0.037098 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10282 | 0.10282 | 0.10282 | 0.0 | 0.89 Other | | 0.01236 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6273 ave 6273 max 6273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465248 ave 465248 max 465248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465248 Ave neighs/atom = 232.624 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.884216216073, Press = -0.486780170437939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -3069.2924 -3069.2924 -3150.8454 -3150.8454 315.61849 315.61849 135010.44 135010.44 54.464227 54.464227 29000 -3068.3992 -3068.3992 -3149.034 -3149.034 312.06466 312.06466 135107.86 135107.86 18.825023 18.825023 Loop time of 11.6522 on 1 procs for 1000 steps with 2000 atoms Performance: 7.415 ns/day, 3.237 hours/ns, 85.821 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.435 | 11.435 | 11.435 | 0.0 | 98.13 Neigh | 0.066379 | 0.066379 | 0.066379 | 0.0 | 0.57 Comm | 0.056978 | 0.056978 | 0.056978 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082049 | 0.082049 | 0.082049 | 0.0 | 0.70 Other | | 0.01219 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6313 ave 6313 max 6313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466686 ave 466686 max 466686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466686 Ave neighs/atom = 233.343 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.865331490186, Press = -0.4250108876275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -3068.3992 -3068.3992 -3149.034 -3149.034 312.06466 312.06466 135107.86 135107.86 18.825023 18.825023 30000 -3070.9545 -3070.9545 -3149.6751 -3149.6751 304.65687 304.65687 135063.23 135063.23 11.935169 11.935169 Loop time of 13.6769 on 1 procs for 1000 steps with 2000 atoms Performance: 6.317 ns/day, 3.799 hours/ns, 73.116 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.429 | 13.429 | 13.429 | 0.0 | 98.18 Neigh | 0.054362 | 0.054362 | 0.054362 | 0.0 | 0.40 Comm | 0.057647 | 0.057647 | 0.057647 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1236 | 0.1236 | 0.1236 | 0.0 | 0.90 Other | | 0.01263 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6233 ave 6233 max 6233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465826 ave 465826 max 465826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465826 Ave neighs/atom = 232.913 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.857623772544, Press = -0.345850736828151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -3070.9545 -3070.9545 -3149.6751 -3149.6751 304.65687 304.65687 135063.23 135063.23 11.935169 11.935169 31000 -3070.3699 -3070.3699 -3150.0829 -3150.0829 308.49757 308.49757 135168.19 135168.19 -57.303488 -57.303488 Loop time of 11.6526 on 1 procs for 1000 steps with 2000 atoms Performance: 7.415 ns/day, 3.237 hours/ns, 85.818 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.351 | 11.351 | 11.351 | 0.0 | 97.41 Neigh | 0.089782 | 0.089782 | 0.089782 | 0.0 | 0.77 Comm | 0.057418 | 0.057418 | 0.057418 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1422 | 0.1422 | 0.1422 | 0.0 | 1.22 Other | | 0.01226 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6344 ave 6344 max 6344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467036 ave 467036 max 467036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467036 Ave neighs/atom = 233.518 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.90701985138, Press = -0.368793233775398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -3070.3699 -3070.3699 -3150.0829 -3150.0829 308.49757 308.49757 135168.19 135168.19 -57.303488 -57.303488 32000 -3070.1313 -3070.1313 -3150.4481 -3150.4481 310.83441 310.83441 135084.44 135084.44 3.6227434 3.6227434 Loop time of 12.5142 on 1 procs for 1000 steps with 2000 atoms Performance: 6.904 ns/day, 3.476 hours/ns, 79.909 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.271 | 12.271 | 12.271 | 0.0 | 98.06 Neigh | 0.068367 | 0.068367 | 0.068367 | 0.0 | 0.55 Comm | 0.037843 | 0.037843 | 0.037843 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12428 | 0.12428 | 0.12428 | 0.0 | 0.99 Other | | 0.01235 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6250 ave 6250 max 6250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466030 ave 466030 max 466030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466030 Ave neighs/atom = 233.015 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.938846140875, Press = -0.392203945234599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -3070.1313 -3070.1313 -3150.4481 -3150.4481 310.83441 310.83441 135084.44 135084.44 3.6227434 3.6227434 33000 -3069.1236 -3069.1236 -3149.8965 -3149.8965 312.59938 312.59938 135056.4 135056.4 22.116032 22.116032 Loop time of 12.3952 on 1 procs for 1000 steps with 2000 atoms Performance: 6.970 ns/day, 3.443 hours/ns, 80.676 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.11 | 12.11 | 12.11 | 0.0 | 97.70 Neigh | 0.082949 | 0.082949 | 0.082949 | 0.0 | 0.67 Comm | 0.038331 | 0.038331 | 0.038331 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13228 | 0.13228 | 0.13228 | 0.0 | 1.07 Other | | 0.03211 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6270 ave 6270 max 6270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465694 ave 465694 max 465694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465694 Ave neighs/atom = 232.847 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.961585103769, Press = -0.466360647162876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -3069.1236 -3069.1236 -3149.8965 -3149.8965 312.59938 312.59938 135056.4 135056.4 22.116032 22.116032 34000 -3071.4406 -3071.4406 -3152.4644 -3152.4644 313.57029 313.57029 135128.46 135128.46 -70.535039 -70.535039 Loop time of 12.2 on 1 procs for 1000 steps with 2000 atoms Performance: 7.082 ns/day, 3.389 hours/ns, 81.968 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.936 | 11.936 | 11.936 | 0.0 | 97.83 Neigh | 0.071949 | 0.071949 | 0.071949 | 0.0 | 0.59 Comm | 0.057133 | 0.057133 | 0.057133 | 0.0 | 0.47 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12289 | 0.12289 | 0.12289 | 0.0 | 1.01 Other | | 0.01217 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6322 ave 6322 max 6322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468210 ave 468210 max 468210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468210 Ave neighs/atom = 234.105 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.897068494994, Press = -0.334650065318468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -3071.4406 -3071.4406 -3152.4644 -3152.4644 313.57029 313.57029 135128.46 135128.46 -70.535039 -70.535039 35000 -3064.1779 -3064.1779 -3148.5422 -3148.5422 326.49865 326.49865 135300.69 135300.69 -70.440295 -70.440295 Loop time of 11.5487 on 1 procs for 1000 steps with 2000 atoms Performance: 7.481 ns/day, 3.208 hours/ns, 86.590 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.272 | 11.272 | 11.272 | 0.0 | 97.60 Neigh | 0.063953 | 0.063953 | 0.063953 | 0.0 | 0.55 Comm | 0.097347 | 0.097347 | 0.097347 | 0.0 | 0.84 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1031 | 0.1031 | 0.1031 | 0.0 | 0.89 Other | | 0.01241 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6227 ave 6227 max 6227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466184 ave 466184 max 466184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466184 Ave neighs/atom = 233.092 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.893395218313, Press = -0.51195473311088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -3064.1779 -3064.1779 -3148.5422 -3148.5422 326.49865 326.49865 135300.69 135300.69 -70.440295 -70.440295 36000 -3063.1714 -3063.1714 -3146.5545 -3146.5545 322.70155 322.70155 135096.44 135096.44 83.276776 83.276776 Loop time of 10.8533 on 1 procs for 1000 steps with 2000 atoms Performance: 7.961 ns/day, 3.015 hours/ns, 92.138 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.592 | 10.592 | 10.592 | 0.0 | 97.60 Neigh | 0.090565 | 0.090565 | 0.090565 | 0.0 | 0.83 Comm | 0.036538 | 0.036538 | 0.036538 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12176 | 0.12176 | 0.12176 | 0.0 | 1.12 Other | | 0.012 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6217 ave 6217 max 6217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464956 ave 464956 max 464956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464956 Ave neighs/atom = 232.478 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.910031488189, Press = -0.618837819428339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -3063.1714 -3063.1714 -3146.5545 -3146.5545 322.70155 322.70155 135096.44 135096.44 83.276776 83.276776 37000 -3069.2668 -3069.2668 -3151.5183 -3151.5183 318.3218 318.3218 134653.44 134653.44 258.55978 258.55978 Loop time of 11.5618 on 1 procs for 1000 steps with 2000 atoms Performance: 7.473 ns/day, 3.212 hours/ns, 86.491 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.367 | 11.367 | 11.367 | 0.0 | 98.31 Neigh | 0.064153 | 0.064153 | 0.064153 | 0.0 | 0.55 Comm | 0.036754 | 0.036754 | 0.036754 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.082042 | 0.082042 | 0.082042 | 0.0 | 0.71 Other | | 0.01228 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6304 ave 6304 max 6304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464394 ave 464394 max 464394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464394 Ave neighs/atom = 232.197 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.975152027933, Press = -0.460438887753159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -3069.2668 -3069.2668 -3151.5183 -3151.5183 318.3218 318.3218 134653.44 134653.44 258.55978 258.55978 38000 -3068.6468 -3068.6468 -3148.072 -3148.072 307.38394 307.38394 134736.38 134736.38 244.75107 244.75107 Loop time of 13.2299 on 1 procs for 1000 steps with 2000 atoms Performance: 6.531 ns/day, 3.675 hours/ns, 75.586 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.984 | 12.984 | 12.984 | 0.0 | 98.14 Neigh | 0.097298 | 0.097298 | 0.097298 | 0.0 | 0.74 Comm | 0.036525 | 0.036525 | 0.036525 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10042 | 0.10042 | 0.10042 | 0.0 | 0.76 Other | | 0.0119 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6288 ave 6288 max 6288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463990 ave 463990 max 463990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463990 Ave neighs/atom = 231.995 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.937021960297, Press = -0.0224317448673469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -3068.6468 -3068.6468 -3148.072 -3148.072 307.38394 307.38394 134736.38 134736.38 244.75107 244.75107 39000 -3069.2671 -3069.2671 -3152.4325 -3152.4325 321.85879 321.85879 135040.76 135040.76 7.0094655 7.0094655 Loop time of 14.0045 on 1 procs for 1000 steps with 2000 atoms Performance: 6.169 ns/day, 3.890 hours/ns, 71.406 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.706 | 13.706 | 13.706 | 0.0 | 97.87 Neigh | 0.10684 | 0.10684 | 0.10684 | 0.0 | 0.76 Comm | 0.077008 | 0.077008 | 0.077008 | 0.0 | 0.55 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.10214 | 0.10214 | 0.10214 | 0.0 | 0.73 Other | | 0.01218 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6197 ave 6197 max 6197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467388 ave 467388 max 467388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467388 Ave neighs/atom = 233.694 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 135102.682995487 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0