LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.4419522 3.4419522 3.4419522 Created orthogonal box = (0 0 0) to (34.419522 34.419522 34.419522) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (34.419522 34.419522 34.419522) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 40776.9268957422 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_386038428339_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3726.5745 -3726.5745 -3797.1541 -3797.1541 273.15 273.15 40776.927 40776.927 1848.7748 1848.7748 1000 -3654.5919 -3654.5919 -3724.6114 -3724.6114 270.98249 270.98249 41955.072 41955.072 -518.0136 -518.0136 Loop time of 130.712 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.309 hours/ns, 7.650 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.64 | 129.64 | 129.64 | 0.0 | 99.18 Neigh | 0.45829 | 0.45829 | 0.45829 | 0.0 | 0.35 Comm | 0.11524 | 0.11524 | 0.11524 | 0.0 | 0.09 Output | 0.00025657 | 0.00025657 | 0.00025657 | 0.0 | 0.00 Modify | 0.43022 | 0.43022 | 0.43022 | 0.0 | 0.33 Other | | 0.0648 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126832 ave 126832 max 126832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126832 Ave neighs/atom = 63.416 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3654.5919 -3654.5919 -3724.6114 -3724.6114 270.98249 270.98249 41955.072 41955.072 -518.0136 -518.0136 2000 -3654.3504 -3654.3504 -3724.9092 -3724.9092 273.06987 273.06987 41717.482 41717.482 263.97617 263.97617 Loop time of 128.361 on 1 procs for 1000 steps with 2000 atoms Performance: 0.673 ns/day, 35.656 hours/ns, 7.791 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.2 | 127.2 | 127.2 | 0.0 | 99.10 Neigh | 0.5419 | 0.5419 | 0.5419 | 0.0 | 0.42 Comm | 0.11694 | 0.11694 | 0.11694 | 0.0 | 0.09 Output | 0.00020273 | 0.00020273 | 0.00020273 | 0.0 | 0.00 Modify | 0.43695 | 0.43695 | 0.43695 | 0.0 | 0.34 Other | | 0.06494 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127094 ave 127094 max 127094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127094 Ave neighs/atom = 63.547 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3654.3504 -3654.3504 -3724.9092 -3724.9092 273.06987 273.06987 41717.482 41717.482 263.97617 263.97617 3000 -3654.7804 -3654.7804 -3724.4001 -3724.4001 269.43545 269.43545 41807.604 41807.604 -68.896357 -68.896357 Loop time of 126.198 on 1 procs for 1000 steps with 2000 atoms Performance: 0.685 ns/day, 35.055 hours/ns, 7.924 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.06 | 125.06 | 125.06 | 0.0 | 99.10 Neigh | 0.53488 | 0.53488 | 0.53488 | 0.0 | 0.42 Comm | 0.11073 | 0.11073 | 0.11073 | 0.0 | 0.09 Output | 0.00024678 | 0.00024678 | 0.00024678 | 0.0 | 0.00 Modify | 0.42375 | 0.42375 | 0.42375 | 0.0 | 0.34 Other | | 0.06444 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127386 ave 127386 max 127386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127386 Ave neighs/atom = 63.693 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3654.7804 -3654.7804 -3724.4001 -3724.4001 269.43545 269.43545 41807.604 41807.604 -68.896357 -68.896357 4000 -3654.8475 -3654.8475 -3724.5644 -3724.5644 269.8117 269.8117 41854.05 41854.05 -117.79396 -117.79396 Loop time of 118.33 on 1 procs for 1000 steps with 2000 atoms Performance: 0.730 ns/day, 32.869 hours/ns, 8.451 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.26 | 117.26 | 117.26 | 0.0 | 99.10 Neigh | 0.53456 | 0.53456 | 0.53456 | 0.0 | 0.45 Comm | 0.10219 | 0.10219 | 0.10219 | 0.0 | 0.09 Output | 0.0002101 | 0.0002101 | 0.0002101 | 0.0 | 0.00 Modify | 0.37158 | 0.37158 | 0.37158 | 0.0 | 0.31 Other | | 0.06011 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3849 ave 3849 max 3849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126934 ave 126934 max 126934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126934 Ave neighs/atom = 63.467 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3654.8475 -3654.8475 -3724.5644 -3724.5644 269.8117 269.8117 41854.05 41854.05 -117.79396 -117.79396 5000 -3653.7492 -3653.7492 -3726.1675 -3726.1675 280.26652 280.26652 41555.769 41555.769 817.39327 817.39327 Loop time of 126.504 on 1 procs for 1000 steps with 2000 atoms Performance: 0.683 ns/day, 35.140 hours/ns, 7.905 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.34 | 125.34 | 125.34 | 0.0 | 99.08 Neigh | 0.56272 | 0.56272 | 0.56272 | 0.0 | 0.44 Comm | 0.11114 | 0.11114 | 0.11114 | 0.0 | 0.09 Output | 0.00021318 | 0.00021318 | 0.00021318 | 0.0 | 0.00 Modify | 0.4236 | 0.4236 | 0.4236 | 0.0 | 0.33 Other | | 0.06432 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3837 ave 3837 max 3837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127766 ave 127766 max 127766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127766 Ave neighs/atom = 63.883 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 275.924464025396, Press = 767.339156984959 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3653.7492 -3653.7492 -3726.1675 -3726.1675 280.26652 280.26652 41555.769 41555.769 817.39327 817.39327 6000 -3654.7424 -3654.7424 -3725.4493 -3725.4493 273.64299 273.64299 42066.945 42066.945 -876.07711 -876.07711 Loop time of 126.864 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.240 hours/ns, 7.882 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.67 | 125.67 | 125.67 | 0.0 | 99.06 Neigh | 0.57016 | 0.57016 | 0.57016 | 0.0 | 0.45 Comm | 0.11225 | 0.11225 | 0.11225 | 0.0 | 0.09 Output | 0.0002058 | 0.0002058 | 0.0002058 | 0.0 | 0.00 Modify | 0.4494 | 0.4494 | 0.4494 | 0.0 | 0.35 Other | | 0.06389 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3843 ave 3843 max 3843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126674 ave 126674 max 126674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126674 Ave neighs/atom = 63.337 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.68588787584, Press = 60.3787720101777 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3654.7424 -3654.7424 -3725.4493 -3725.4493 273.64299 273.64299 42066.945 42066.945 -876.07711 -876.07711 7000 -3654.9456 -3654.9456 -3725.4134 -3725.4134 272.71788 272.71788 41716.959 41716.959 306.0317 306.0317 Loop time of 126.678 on 1 procs for 1000 steps with 2000 atoms Performance: 0.682 ns/day, 35.188 hours/ns, 7.894 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.53 | 125.53 | 125.53 | 0.0 | 99.09 Neigh | 0.53609 | 0.53609 | 0.53609 | 0.0 | 0.42 Comm | 0.11045 | 0.11045 | 0.11045 | 0.0 | 0.09 Output | 0.00025041 | 0.00025041 | 0.00025041 | 0.0 | 0.00 Modify | 0.4416 | 0.4416 | 0.4416 | 0.0 | 0.35 Other | | 0.06327 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127224 ave 127224 max 127224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127224 Ave neighs/atom = 63.612 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.989526652543, Press = 22.525376187388 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3654.9456 -3654.9456 -3725.4134 -3725.4134 272.71788 272.71788 41716.959 41716.959 306.0317 306.0317 8000 -3653.9048 -3653.9048 -3725.0374 -3725.0374 275.29071 275.29071 41735.984 41735.984 190.05629 190.05629 Loop time of 126.892 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.248 hours/ns, 7.881 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.72 | 125.72 | 125.72 | 0.0 | 99.08 Neigh | 0.56171 | 0.56171 | 0.56171 | 0.0 | 0.44 Comm | 0.11047 | 0.11047 | 0.11047 | 0.0 | 0.09 Output | 0.0001694 | 0.0001694 | 0.0001694 | 0.0 | 0.00 Modify | 0.43656 | 0.43656 | 0.43656 | 0.0 | 0.34 Other | | 0.06266 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127428 ave 127428 max 127428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127428 Ave neighs/atom = 63.714 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 274.079732094743, Press = 22.7290362757395 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3653.9048 -3653.9048 -3725.0374 -3725.0374 275.29071 275.29071 41735.984 41735.984 190.05629 190.05629 9000 -3650.3554 -3650.3554 -3723.7154 -3723.7154 283.91068 283.91068 41894.859 41894.859 -101.3081 -101.3081 Loop time of 126.779 on 1 procs for 1000 steps with 2000 atoms Performance: 0.682 ns/day, 35.216 hours/ns, 7.888 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.61 | 125.61 | 125.61 | 0.0 | 99.08 Neigh | 0.56147 | 0.56147 | 0.56147 | 0.0 | 0.44 Comm | 0.11099 | 0.11099 | 0.11099 | 0.0 | 0.09 Output | 0.00020837 | 0.00020837 | 0.00020837 | 0.0 | 0.00 Modify | 0.4367 | 0.4367 | 0.4367 | 0.0 | 0.34 Other | | 0.06328 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127068 ave 127068 max 127068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127068 Ave neighs/atom = 63.534 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.869282211315, Press = 11.0763032175664 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3650.3554 -3650.3554 -3723.7154 -3723.7154 283.91068 283.91068 41894.859 41894.859 -101.3081 -101.3081 10000 -3656.1014 -3656.1014 -3726.4176 -3726.4176 272.13119 272.13119 41618.041 41618.041 535.43681 535.43681 Loop time of 126.724 on 1 procs for 1000 steps with 2000 atoms Performance: 0.682 ns/day, 35.201 hours/ns, 7.891 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.53 | 125.53 | 125.53 | 0.0 | 99.06 Neigh | 0.56345 | 0.56345 | 0.56345 | 0.0 | 0.44 Comm | 0.11295 | 0.11295 | 0.11295 | 0.0 | 0.09 Output | 0.00017059 | 0.00017059 | 0.00017059 | 0.0 | 0.00 Modify | 0.45373 | 0.45373 | 0.45373 | 0.0 | 0.36 Other | | 0.06489 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829 ave 3829 max 3829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127302 ave 127302 max 127302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127302 Ave neighs/atom = 63.651 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 274.196724881418, Press = 12.2969103386148 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3656.1014 -3656.1014 -3726.4176 -3726.4176 272.13119 272.13119 41618.041 41618.041 535.43681 535.43681 11000 -3651.9827 -3651.9827 -3723.7931 -3723.7931 277.91365 277.91365 41993.78 41993.78 -539.91483 -539.91483 Loop time of 126.878 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.244 hours/ns, 7.882 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.71 | 125.71 | 125.71 | 0.0 | 99.08 Neigh | 0.56483 | 0.56483 | 0.56483 | 0.0 | 0.45 Comm | 0.10918 | 0.10918 | 0.10918 | 0.0 | 0.09 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.00 Modify | 0.43253 | 0.43253 | 0.43253 | 0.0 | 0.34 Other | | 0.06256 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126754 ave 126754 max 126754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126754 Ave neighs/atom = 63.377 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 274.230361061757, Press = 13.0290211863974 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3651.9827 -3651.9827 -3723.7931 -3723.7931 277.91365 277.91365 41993.78 41993.78 -539.91483 -539.91483 12000 -3655.4752 -3655.4752 -3726.0705 -3726.0705 273.21093 273.21093 41755.034 41755.034 138.27164 138.27164 Loop time of 126.401 on 1 procs for 1000 steps with 2000 atoms Performance: 0.684 ns/day, 35.111 hours/ns, 7.911 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.21 | 125.21 | 125.21 | 0.0 | 99.06 Neigh | 0.55889 | 0.55889 | 0.55889 | 0.0 | 0.44 Comm | 0.1125 | 0.1125 | 0.1125 | 0.0 | 0.09 Output | 0.0002094 | 0.0002094 | 0.0002094 | 0.0 | 0.00 Modify | 0.45608 | 0.45608 | 0.45608 | 0.0 | 0.36 Other | | 0.06427 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3810 ave 3810 max 3810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127072 ave 127072 max 127072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127072 Ave neighs/atom = 63.536 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 274.272465129463, Press = 4.15909221505773 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3655.4752 -3655.4752 -3726.0705 -3726.0705 273.21093 273.21093 41755.034 41755.034 138.27164 138.27164 13000 -3655.128 -3655.128 -3726.6027 -3726.6027 276.61418 276.61418 41747.351 41747.351 133.68895 133.68895 Loop time of 126.858 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.238 hours/ns, 7.883 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.71 | 125.71 | 125.71 | 0.0 | 99.09 Neigh | 0.53383 | 0.53383 | 0.53383 | 0.0 | 0.42 Comm | 0.11068 | 0.11068 | 0.11068 | 0.0 | 0.09 Output | 0.00016913 | 0.00016913 | 0.00016913 | 0.0 | 0.00 Modify | 0.4419 | 0.4419 | 0.4419 | 0.0 | 0.35 Other | | 0.06395 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3855 ave 3855 max 3855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127090 ave 127090 max 127090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127090 Ave neighs/atom = 63.545 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.779440830957, Press = 10.1331342509138 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3655.128 -3655.128 -3726.6027 -3726.6027 276.61418 276.61418 41747.351 41747.351 133.68895 133.68895 14000 -3657.999 -3657.999 -3726.2526 -3726.2526 264.14829 264.14829 41847.103 41847.103 -280.30603 -280.30603 Loop time of 126.295 on 1 procs for 1000 steps with 2000 atoms Performance: 0.684 ns/day, 35.082 hours/ns, 7.918 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.11 | 125.11 | 125.11 | 0.0 | 99.06 Neigh | 0.56556 | 0.56556 | 0.56556 | 0.0 | 0.45 Comm | 0.11072 | 0.11072 | 0.11072 | 0.0 | 0.09 Output | 0.00020554 | 0.00020554 | 0.00020554 | 0.0 | 0.00 Modify | 0.44851 | 0.44851 | 0.44851 | 0.0 | 0.36 Other | | 0.06411 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126714 ave 126714 max 126714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126714 Ave neighs/atom = 63.357 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.735209635156, Press = 2.57859285462719 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3657.999 -3657.999 -3726.2526 -3726.2526 264.14829 264.14829 41847.103 41847.103 -280.30603 -280.30603 15000 -3653.6032 -3653.6032 -3724.5985 -3724.5985 274.75936 274.75936 41527.53 41527.53 903.07485 903.07485 Loop time of 121.432 on 1 procs for 1000 steps with 2000 atoms Performance: 0.712 ns/day, 33.731 hours/ns, 8.235 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.31 | 120.31 | 120.31 | 0.0 | 99.08 Neigh | 0.54413 | 0.54413 | 0.54413 | 0.0 | 0.45 Comm | 0.10613 | 0.10613 | 0.10613 | 0.0 | 0.09 Output | 0.00016887 | 0.00016887 | 0.00016887 | 0.0 | 0.00 Modify | 0.40894 | 0.40894 | 0.40894 | 0.0 | 0.34 Other | | 0.06147 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3886 ave 3886 max 3886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127654 ave 127654 max 127654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127654 Ave neighs/atom = 63.827 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.551030989679, Press = 8.94012495706531 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3653.6032 -3653.6032 -3724.5985 -3724.5985 274.75936 274.75936 41527.53 41527.53 903.07485 903.07485 16000 -3658.9747 -3658.9747 -3726.3111 -3726.3111 260.59888 260.59888 41948.798 41948.798 -650.48762 -650.48762 Loop time of 112.709 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.308 hours/ns, 8.872 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.68 | 111.68 | 111.68 | 0.0 | 99.09 Neigh | 0.51686 | 0.51686 | 0.51686 | 0.0 | 0.46 Comm | 0.097027 | 0.097027 | 0.097027 | 0.0 | 0.09 Output | 0.00016866 | 0.00016866 | 0.00016866 | 0.0 | 0.00 Modify | 0.35293 | 0.35293 | 0.35293 | 0.0 | 0.31 Other | | 0.0575 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126560 ave 126560 max 126560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126560 Ave neighs/atom = 63.28 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.332158946061, Press = 6.23295869399037 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3658.9747 -3658.9747 -3726.3111 -3726.3111 260.59888 260.59888 41948.798 41948.798 -650.48762 -650.48762 17000 -3653.351 -3653.351 -3723.9883 -3723.9883 273.37345 273.37345 41776.933 41776.933 190.29471 190.29471 Loop time of 112.636 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.288 hours/ns, 8.878 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.61 | 111.61 | 111.61 | 0.0 | 99.09 Neigh | 0.51714 | 0.51714 | 0.51714 | 0.0 | 0.46 Comm | 0.097684 | 0.097684 | 0.097684 | 0.0 | 0.09 Output | 0.00016817 | 0.00016817 | 0.00016817 | 0.0 | 0.00 Modify | 0.35166 | 0.35166 | 0.35166 | 0.0 | 0.31 Other | | 0.05802 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127214 ave 127214 max 127214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127214 Ave neighs/atom = 63.607 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.158654186794, Press = 3.05839172908761 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3653.351 -3653.351 -3723.9883 -3723.9883 273.37345 273.37345 41776.933 41776.933 190.29471 190.29471 18000 -3658.935 -3658.935 -3726.6993 -3726.6993 262.25503 262.25503 41796.659 41796.659 -169.77447 -169.77447 Loop time of 112.805 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.335 hours/ns, 8.865 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.81 | 111.81 | 111.81 | 0.0 | 99.11 Neigh | 0.49263 | 0.49263 | 0.49263 | 0.0 | 0.44 Comm | 0.097988 | 0.097988 | 0.097988 | 0.0 | 0.09 Output | 0.00020645 | 0.00020645 | 0.00020645 | 0.0 | 0.00 Modify | 0.35105 | 0.35105 | 0.35105 | 0.0 | 0.31 Other | | 0.05785 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3828 ave 3828 max 3828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126968 ave 126968 max 126968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126968 Ave neighs/atom = 63.484 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.057394817777, Press = 6.40074870807709 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3658.935 -3658.935 -3726.6993 -3726.6993 262.25503 262.25503 41796.659 41796.659 -169.77447 -169.77447 19000 -3653.3074 -3653.3074 -3722.6815 -3722.6815 268.48484 268.48484 41909.94 41909.94 -282.14013 -282.14013 Loop time of 112.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.316 hours/ns, 8.870 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.71 | 111.71 | 111.71 | 0.0 | 99.09 Neigh | 0.51626 | 0.51626 | 0.51626 | 0.0 | 0.46 Comm | 0.097807 | 0.097807 | 0.097807 | 0.0 | 0.09 Output | 0.00016749 | 0.00016749 | 0.00016749 | 0.0 | 0.00 Modify | 0.35248 | 0.35248 | 0.35248 | 0.0 | 0.31 Other | | 0.05795 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126956 ave 126956 max 126956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126956 Ave neighs/atom = 63.478 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.980719783978, Press = 2.84752931444174 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3653.3074 -3653.3074 -3722.6815 -3722.6815 268.48484 268.48484 41909.94 41909.94 -282.14013 -282.14013 20000 -3652.1952 -3652.1952 -3724.2499 -3724.2499 278.85904 278.85904 41728.182 41728.182 210.27802 210.27802 Loop time of 112.625 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.285 hours/ns, 8.879 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.6 | 111.6 | 111.6 | 0.0 | 99.09 Neigh | 0.51598 | 0.51598 | 0.51598 | 0.0 | 0.46 Comm | 0.097395 | 0.097395 | 0.097395 | 0.0 | 0.09 Output | 0.00017004 | 0.00017004 | 0.00017004 | 0.0 | 0.00 Modify | 0.35233 | 0.35233 | 0.35233 | 0.0 | 0.31 Other | | 0.05803 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829 ave 3829 max 3829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127440 ave 127440 max 127440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127440 Ave neighs/atom = 63.72 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.945665713269, Press = 4.31154362695433 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3652.1952 -3652.1952 -3724.2499 -3724.2499 278.85904 278.85904 41728.182 41728.182 210.27802 210.27802 21000 -3655.8354 -3655.8354 -3725.7105 -3725.7105 270.42382 270.42382 41953.335 41953.335 -467.58151 -467.58151 Loop time of 112.517 on 1 procs for 1000 steps with 2000 atoms Performance: 0.768 ns/day, 31.255 hours/ns, 8.888 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.49 | 111.49 | 111.49 | 0.0 | 99.09 Neigh | 0.51602 | 0.51602 | 0.51602 | 0.0 | 0.46 Comm | 0.097557 | 0.097557 | 0.097557 | 0.0 | 0.09 Output | 0.00017036 | 0.00017036 | 0.00017036 | 0.0 | 0.00 Modify | 0.35146 | 0.35146 | 0.35146 | 0.0 | 0.31 Other | | 0.05835 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126920 ave 126920 max 126920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126920 Ave neighs/atom = 63.46 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.076869478389, Press = 3.91152191241394 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3655.8354 -3655.8354 -3725.7105 -3725.7105 270.42382 270.42382 41953.335 41953.335 -467.58151 -467.58151 22000 -3652.5886 -3652.5886 -3723.8634 -3723.8634 275.84066 275.84066 41725.343 41725.343 408.95321 408.95321 Loop time of 112.493 on 1 procs for 1000 steps with 2000 atoms Performance: 0.768 ns/day, 31.248 hours/ns, 8.889 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.47 | 111.47 | 111.47 | 0.0 | 99.09 Neigh | 0.51739 | 0.51739 | 0.51739 | 0.0 | 0.46 Comm | 0.09715 | 0.09715 | 0.09715 | 0.0 | 0.09 Output | 0.00016784 | 0.00016784 | 0.00016784 | 0.0 | 0.00 Modify | 0.354 | 0.354 | 0.354 | 0.0 | 0.31 Other | | 0.05787 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126954 ave 126954 max 126954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126954 Ave neighs/atom = 63.477 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.088472722214, Press = 1.19018032917659 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3652.5886 -3652.5886 -3723.8634 -3723.8634 275.84066 275.84066 41725.343 41725.343 408.95321 408.95321 23000 -3654.9512 -3654.9512 -3725.8297 -3725.8297 274.3071 274.3071 41867.945 41867.945 -246.50762 -246.50762 Loop time of 122.062 on 1 procs for 1000 steps with 2000 atoms Performance: 0.708 ns/day, 33.906 hours/ns, 8.193 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.97 | 120.97 | 120.97 | 0.0 | 99.10 Neigh | 0.52102 | 0.52102 | 0.52102 | 0.0 | 0.43 Comm | 0.10572 | 0.10572 | 0.10572 | 0.0 | 0.09 Output | 0.00026088 | 0.00026088 | 0.00026088 | 0.0 | 0.00 Modify | 0.40472 | 0.40472 | 0.40472 | 0.0 | 0.33 Other | | 0.06129 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127108 ave 127108 max 127108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127108 Ave neighs/atom = 63.554 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.014681652424, Press = 5.31907824697459 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3654.9512 -3654.9512 -3725.8297 -3725.8297 274.3071 274.3071 41867.945 41867.945 -246.50762 -246.50762 24000 -3650.9213 -3650.9213 -3723.1326 -3723.1326 279.46529 279.46529 41826.112 41826.112 4.6806041 4.6806041 Loop time of 126.318 on 1 procs for 1000 steps with 2000 atoms Performance: 0.684 ns/day, 35.088 hours/ns, 7.917 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.14 | 125.14 | 125.14 | 0.0 | 99.07 Neigh | 0.56139 | 0.56139 | 0.56139 | 0.0 | 0.44 Comm | 0.1113 | 0.1113 | 0.1113 | 0.0 | 0.09 Output | 0.00024239 | 0.00024239 | 0.00024239 | 0.0 | 0.00 Modify | 0.44333 | 0.44333 | 0.44333 | 0.0 | 0.35 Other | | 0.06364 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127110 ave 127110 max 127110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127110 Ave neighs/atom = 63.555 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.135436307187, Press = 2.15592825407261 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3650.9213 -3650.9213 -3723.1326 -3723.1326 279.46529 279.46529 41826.112 41826.112 4.6806041 4.6806041 25000 -3653.7784 -3653.7784 -3724.5047 -3724.5047 273.71799 273.71799 41862.304 41862.304 -223.55558 -223.55558 Loop time of 125.624 on 1 procs for 1000 steps with 2000 atoms Performance: 0.688 ns/day, 34.896 hours/ns, 7.960 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.49 | 124.49 | 124.49 | 0.0 | 99.09 Neigh | 0.52704 | 0.52704 | 0.52704 | 0.0 | 0.42 Comm | 0.10921 | 0.10921 | 0.10921 | 0.0 | 0.09 Output | 0.00016762 | 0.00016762 | 0.00016762 | 0.0 | 0.00 Modify | 0.43802 | 0.43802 | 0.43802 | 0.0 | 0.35 Other | | 0.06346 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126858 ave 126858 max 126858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126858 Ave neighs/atom = 63.429 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.173376314447, Press = 3.3263379691241 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3653.7784 -3653.7784 -3724.5047 -3724.5047 273.71799 273.71799 41862.304 41862.304 -223.55558 -223.55558 26000 -3656.2046 -3656.2046 -3724.4898 -3724.4898 264.27074 264.27074 41760.155 41760.155 118.15239 118.15239 Loop time of 116.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.743 ns/day, 32.286 hours/ns, 8.604 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.16 | 115.16 | 115.16 | 0.0 | 99.08 Neigh | 0.52728 | 0.52728 | 0.52728 | 0.0 | 0.45 Comm | 0.1026 | 0.1026 | 0.1026 | 0.0 | 0.09 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.37853 | 0.37853 | 0.37853 | 0.0 | 0.33 Other | | 0.05943 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127074 ave 127074 max 127074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127074 Ave neighs/atom = 63.537 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.252807405624, Press = 2.49983233243484 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3656.2046 -3656.2046 -3724.4898 -3724.4898 264.27074 264.27074 41760.155 41760.155 118.15239 118.15239 27000 -3653.0582 -3653.0582 -3724.5323 -3724.5323 276.6123 276.6123 41789.243 41789.243 14.027387 14.027387 Loop time of 112.967 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.380 hours/ns, 8.852 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.96 | 111.96 | 111.96 | 0.0 | 99.11 Neigh | 0.49325 | 0.49325 | 0.49325 | 0.0 | 0.44 Comm | 0.098915 | 0.098915 | 0.098915 | 0.0 | 0.09 Output | 0.00017016 | 0.00017016 | 0.00017016 | 0.0 | 0.00 Modify | 0.35711 | 0.35711 | 0.35711 | 0.0 | 0.32 Other | | 0.05862 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3855 ave 3855 max 3855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127140 ave 127140 max 127140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127140 Ave neighs/atom = 63.57 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.21578599358, Press = 1.94985286231206 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -3653.0582 -3653.0582 -3724.5323 -3724.5323 276.6123 276.6123 41789.243 41789.243 14.027387 14.027387 28000 -3655.5751 -3655.5751 -3725.619 -3725.619 271.07742 271.07742 41803.045 41803.045 -73.289835 -73.289835 Loop time of 113.33 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.480 hours/ns, 8.824 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.32 | 112.32 | 112.32 | 0.0 | 99.11 Neigh | 0.49438 | 0.49438 | 0.49438 | 0.0 | 0.44 Comm | 0.099478 | 0.099478 | 0.099478 | 0.0 | 0.09 Output | 0.00017024 | 0.00017024 | 0.00017024 | 0.0 | 0.00 Modify | 0.35663 | 0.35663 | 0.35663 | 0.0 | 0.31 Other | | 0.05811 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127142 ave 127142 max 127142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127142 Ave neighs/atom = 63.571 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.098243130915, Press = 3.53152257700664 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -3655.5751 -3655.5751 -3725.619 -3725.619 271.07742 271.07742 41803.045 41803.045 -73.289835 -73.289835 29000 -3657.7633 -3657.7633 -3726.6124 -3726.6124 266.45289 266.45289 41807.626 41807.626 -127.55462 -127.55462 Loop time of 112.985 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.385 hours/ns, 8.851 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.95 | 111.95 | 111.95 | 0.0 | 99.09 Neigh | 0.51945 | 0.51945 | 0.51945 | 0.0 | 0.46 Comm | 0.099067 | 0.099067 | 0.099067 | 0.0 | 0.09 Output | 0.00022935 | 0.00022935 | 0.00022935 | 0.0 | 0.00 Modify | 0.35644 | 0.35644 | 0.35644 | 0.0 | 0.32 Other | | 0.05813 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126872 ave 126872 max 126872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126872 Ave neighs/atom = 63.436 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.080407107955, Press = 0.940673866593965 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -3657.7633 -3657.7633 -3726.6124 -3726.6124 266.45289 266.45289 41807.626 41807.626 -127.55462 -127.55462 30000 -3654.3337 -3654.3337 -3726.6074 -3726.6074 279.70675 279.70675 41690.853 41690.853 376.08396 376.08396 Loop time of 113.417 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.505 hours/ns, 8.817 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.38 | 112.38 | 112.38 | 0.0 | 99.09 Neigh | 0.51818 | 0.51818 | 0.51818 | 0.0 | 0.46 Comm | 0.0993 | 0.0993 | 0.0993 | 0.0 | 0.09 Output | 0.00017093 | 0.00017093 | 0.00017093 | 0.0 | 0.00 Modify | 0.35721 | 0.35721 | 0.35721 | 0.0 | 0.31 Other | | 0.05819 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127114 ave 127114 max 127114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127114 Ave neighs/atom = 63.557 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.989212986582, Press = 3.09589830620127 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -3654.3337 -3654.3337 -3726.6074 -3726.6074 279.70675 279.70675 41690.853 41690.853 376.08396 376.08396 31000 -3654.4041 -3654.4041 -3725.016 -3725.016 273.27521 273.27521 41986.393 41986.393 -498.42158 -498.42158 Loop time of 112.899 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.361 hours/ns, 8.857 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.89 | 111.89 | 111.89 | 0.0 | 99.11 Neigh | 0.49426 | 0.49426 | 0.49426 | 0.0 | 0.44 Comm | 0.099628 | 0.099628 | 0.099628 | 0.0 | 0.09 Output | 0.0001716 | 0.0001716 | 0.0001716 | 0.0 | 0.00 Modify | 0.35688 | 0.35688 | 0.35688 | 0.0 | 0.32 Other | | 0.0582 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3791 ave 3791 max 3791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126580 ave 126580 max 126580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126580 Ave neighs/atom = 63.29 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.05298450639, Press = 1.53441680005926 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -3654.4041 -3654.4041 -3725.016 -3725.016 273.27521 273.27521 41986.393 41986.393 -498.42158 -498.42158 32000 -3654.2744 -3654.2744 -3725.507 -3725.507 275.67773 275.67773 41716.148 41716.148 219.27278 219.27278 Loop time of 113.106 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.418 hours/ns, 8.841 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.07 | 112.07 | 112.07 | 0.0 | 99.09 Neigh | 0.51818 | 0.51818 | 0.51818 | 0.0 | 0.46 Comm | 0.098666 | 0.098666 | 0.098666 | 0.0 | 0.09 Output | 0.00017031 | 0.00017031 | 0.00017031 | 0.0 | 0.00 Modify | 0.35705 | 0.35705 | 0.35705 | 0.0 | 0.32 Other | | 0.05908 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3866 ave 3866 max 3866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127174 ave 127174 max 127174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127174 Ave neighs/atom = 63.587 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.049710931498, Press = 1.42063521455317 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -3654.2744 -3654.2744 -3725.507 -3725.507 275.67773 275.67773 41716.148 41716.148 219.27278 219.27278 33000 -3657.2271 -3657.2271 -3726.6332 -3726.6332 268.6087 268.6087 41770.58 41770.58 -62.676145 -62.676145 Loop time of 112.997 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.388 hours/ns, 8.850 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.99 | 111.99 | 111.99 | 0.0 | 99.11 Neigh | 0.49322 | 0.49322 | 0.49322 | 0.0 | 0.44 Comm | 0.098061 | 0.098061 | 0.098061 | 0.0 | 0.09 Output | 0.00017062 | 0.00017062 | 0.00017062 | 0.0 | 0.00 Modify | 0.35771 | 0.35771 | 0.35771 | 0.0 | 0.32 Other | | 0.06048 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127116 ave 127116 max 127116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127116 Ave neighs/atom = 63.558 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 272.975564190969, Press = 2.40304391635456 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -3657.2271 -3657.2271 -3726.6332 -3726.6332 268.6087 268.6087 41770.58 41770.58 -62.676145 -62.676145 34000 -3653.3751 -3653.3751 -3725.6458 -3725.6458 279.69496 279.69496 41845.929 41845.929 -75.847459 -75.847459 Loop time of 112.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.316 hours/ns, 8.870 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.73 | 111.73 | 111.73 | 0.0 | 99.11 Neigh | 0.49233 | 0.49233 | 0.49233 | 0.0 | 0.44 Comm | 0.098637 | 0.098637 | 0.098637 | 0.0 | 0.09 Output | 0.00017113 | 0.00017113 | 0.00017113 | 0.0 | 0.00 Modify | 0.35702 | 0.35702 | 0.35702 | 0.0 | 0.32 Other | | 0.05916 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3833 ave 3833 max 3833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127016 ave 127016 max 127016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127016 Ave neighs/atom = 63.508 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 272.971879739018, Press = 1.33452846131825 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -3653.3751 -3653.3751 -3725.6458 -3725.6458 279.69496 279.69496 41845.929 41845.929 -75.847459 -75.847459 35000 -3655.6749 -3655.6749 -3724.4893 -3724.4893 266.31858 266.31858 41684.87 41684.87 344.1933 344.1933 Loop time of 113.184 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.440 hours/ns, 8.835 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.15 | 112.15 | 112.15 | 0.0 | 99.08 Neigh | 0.52008 | 0.52008 | 0.52008 | 0.0 | 0.46 Comm | 0.099626 | 0.099626 | 0.099626 | 0.0 | 0.09 Output | 0.00017204 | 0.00017204 | 0.00017204 | 0.0 | 0.00 Modify | 0.35871 | 0.35871 | 0.35871 | 0.0 | 0.32 Other | | 0.05823 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127176 ave 127176 max 127176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127176 Ave neighs/atom = 63.588 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.03402487367, Press = 1.71467162022297 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -3655.6749 -3655.6749 -3724.4893 -3724.4893 266.31858 266.31858 41684.87 41684.87 344.1933 344.1933 36000 -3650.874 -3650.874 -3722.0093 -3722.0093 275.30093 275.30093 41874.839 41874.839 -152.97288 -152.97288 Loop time of 113.081 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.411 hours/ns, 8.843 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.07 | 112.07 | 112.07 | 0.0 | 99.11 Neigh | 0.49549 | 0.49549 | 0.49549 | 0.0 | 0.44 Comm | 0.098833 | 0.098833 | 0.098833 | 0.0 | 0.09 Output | 0.00021266 | 0.00021266 | 0.00021266 | 0.0 | 0.00 Modify | 0.35706 | 0.35706 | 0.35706 | 0.0 | 0.32 Other | | 0.05849 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126848 ave 126848 max 126848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126848 Ave neighs/atom = 63.424 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.072086542831, Press = 1.95369940904921 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -3650.874 -3650.874 -3722.0093 -3722.0093 275.30093 275.30093 41874.839 41874.839 -152.97288 -152.97288 37000 -3654.5955 -3654.5955 -3726.5745 -3726.5745 278.56641 278.56641 41810.695 41810.695 -15.55721 -15.55721 Loop time of 113.104 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.418 hours/ns, 8.841 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.07 | 112.07 | 112.07 | 0.0 | 99.08 Neigh | 0.52042 | 0.52042 | 0.52042 | 0.0 | 0.46 Comm | 0.099349 | 0.099349 | 0.099349 | 0.0 | 0.09 Output | 0.00017022 | 0.00017022 | 0.00017022 | 0.0 | 0.00 Modify | 0.35864 | 0.35864 | 0.35864 | 0.0 | 0.32 Other | | 0.05873 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805 ave 3805 max 3805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126932 ave 126932 max 126932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126932 Ave neighs/atom = 63.466 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.134421974042, Press = 0.56747262928049 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -3654.5955 -3654.5955 -3726.5745 -3726.5745 278.56641 278.56641 41810.695 41810.695 -15.55721 -15.55721 38000 -3657.1836 -3657.1836 -3727.5944 -3727.5944 272.49697 272.49697 41615.828 41615.828 584.48254 584.48254 Loop time of 113.329 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.480 hours/ns, 8.824 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.32 | 112.32 | 112.32 | 0.0 | 99.11 Neigh | 0.49443 | 0.49443 | 0.49443 | 0.0 | 0.44 Comm | 0.099415 | 0.099415 | 0.099415 | 0.0 | 0.09 Output | 0.00045123 | 0.00045123 | 0.00045123 | 0.0 | 0.00 Modify | 0.35836 | 0.35836 | 0.35836 | 0.0 | 0.32 Other | | 0.05804 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3857 ave 3857 max 3857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127230 ave 127230 max 127230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127230 Ave neighs/atom = 63.615 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.104984834172, Press = 2.8035484584063 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -3657.1836 -3657.1836 -3727.5944 -3727.5944 272.49697 272.49697 41615.828 41615.828 584.48254 584.48254 39000 -3655.8024 -3655.8024 -3727.269 -3727.269 276.5831 276.5831 41918.2 41918.2 -417.77056 -417.77056 Loop time of 113.102 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.417 hours/ns, 8.842 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.07 | 112.07 | 112.07 | 0.0 | 99.09 Neigh | 0.51801 | 0.51801 | 0.51801 | 0.0 | 0.46 Comm | 0.099739 | 0.099739 | 0.099739 | 0.0 | 0.09 Output | 0.00017015 | 0.00017015 | 0.00017015 | 0.0 | 0.00 Modify | 0.3585 | 0.3585 | 0.3585 | 0.0 | 0.32 Other | | 0.05826 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126788 ave 126788 max 126788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126788 Ave neighs/atom = 63.394 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.126416594643, Press = 1.45595885084372 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -3655.8024 -3655.8024 -3727.269 -3727.269 276.5831 276.5831 41918.2 41918.2 -417.77056 -417.77056 40000 -3652.395 -3652.395 -3724.5205 -3724.5205 279.1332 279.1332 41761.172 41761.172 196.18732 196.18732 Loop time of 112.831 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.342 hours/ns, 8.863 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.8 | 111.8 | 111.8 | 0.0 | 99.09 Neigh | 0.51698 | 0.51698 | 0.51698 | 0.0 | 0.46 Comm | 0.098099 | 0.098099 | 0.098099 | 0.0 | 0.09 Output | 0.00017003 | 0.00017003 | 0.00017003 | 0.0 | 0.00 Modify | 0.35723 | 0.35723 | 0.35723 | 0.0 | 0.32 Other | | 0.05829 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127060 ave 127060 max 127060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127060 Ave neighs/atom = 63.53 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.161842777493, Press = 1.41077194863157 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -3652.395 -3652.395 -3724.5205 -3724.5205 279.1332 279.1332 41761.172 41761.172 196.18732 196.18732 41000 -3655.2523 -3655.2523 -3725.127 -3725.127 270.42237 270.42237 41787.522 41787.522 -42.838217 -42.838217 Loop time of 112.482 on 1 procs for 1000 steps with 2000 atoms Performance: 0.768 ns/day, 31.245 hours/ns, 8.890 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.48 | 111.48 | 111.48 | 0.0 | 99.11 Neigh | 0.49258 | 0.49258 | 0.49258 | 0.0 | 0.44 Comm | 0.097384 | 0.097384 | 0.097384 | 0.0 | 0.09 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.35478 | 0.35478 | 0.35478 | 0.0 | 0.32 Other | | 0.05833 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127156 ave 127156 max 127156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127156 Ave neighs/atom = 63.578 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.209921591515, Press = 1.35293733849133 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -3655.2523 -3655.2523 -3725.127 -3725.127 270.42237 270.42237 41787.522 41787.522 -42.838217 -42.838217 42000 -3651.0644 -3651.0644 -3723.4454 -3723.4454 280.1218 280.1218 41849.268 41849.268 -24.966224 -24.966224 Loop time of 112.615 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.282 hours/ns, 8.880 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.61 | 111.61 | 111.61 | 0.0 | 99.11 Neigh | 0.49216 | 0.49216 | 0.49216 | 0.0 | 0.44 Comm | 0.097437 | 0.097437 | 0.097437 | 0.0 | 0.09 Output | 0.00016857 | 0.00016857 | 0.00016857 | 0.0 | 0.00 Modify | 0.35515 | 0.35515 | 0.35515 | 0.0 | 0.32 Other | | 0.05836 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127010 ave 127010 max 127010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127010 Ave neighs/atom = 63.505 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.243677969145, Press = 1.32595515770164 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -3651.0644 -3651.0644 -3723.4454 -3723.4454 280.1218 280.1218 41849.268 41849.268 -24.966224 -24.966224 43000 -3655.6061 -3655.6061 -3726.2948 -3726.2948 273.57253 273.57253 41807.85 41807.85 2.9728291 2.9728291 Loop time of 112.628 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.286 hours/ns, 8.879 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.63 | 111.63 | 111.63 | 0.0 | 99.11 Neigh | 0.49275 | 0.49275 | 0.49275 | 0.0 | 0.44 Comm | 0.096756 | 0.096756 | 0.096756 | 0.0 | 0.09 Output | 0.00020515 | 0.00020515 | 0.00020515 | 0.0 | 0.00 Modify | 0.35363 | 0.35363 | 0.35363 | 0.0 | 0.31 Other | | 0.05866 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127356 ave 127356 max 127356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127356 Ave neighs/atom = 63.678 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.281401302298, Press = 1.76991595606566 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -3655.6061 -3655.6061 -3726.2948 -3726.2948 273.57253 273.57253 41807.85 41807.85 2.9728291 2.9728291 44000 -3651.0693 -3651.0693 -3723.5067 -3723.5067 280.34006 280.34006 41846.439 41846.439 7.9912198 7.9912198 Loop time of 112.435 on 1 procs for 1000 steps with 2000 atoms Performance: 0.768 ns/day, 31.232 hours/ns, 8.894 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.41 | 111.41 | 111.41 | 0.0 | 99.09 Neigh | 0.51668 | 0.51668 | 0.51668 | 0.0 | 0.46 Comm | 0.096812 | 0.096812 | 0.096812 | 0.0 | 0.09 Output | 0.00016787 | 0.00016787 | 0.00016787 | 0.0 | 0.00 Modify | 0.35405 | 0.35405 | 0.35405 | 0.0 | 0.31 Other | | 0.05868 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127060 ave 127060 max 127060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127060 Ave neighs/atom = 63.53 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.315020172861, Press = 0.732698888133867 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -3651.0693 -3651.0693 -3723.5067 -3723.5067 280.34006 280.34006 41846.439 41846.439 7.9912198 7.9912198 45000 -3654.1251 -3654.1251 -3724.1337 -3724.1337 270.94049 270.94049 41727.698 41727.698 326.43678 326.43678 Loop time of 112.763 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.323 hours/ns, 8.868 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.76 | 111.76 | 111.76 | 0.0 | 99.11 Neigh | 0.49268 | 0.49268 | 0.49268 | 0.0 | 0.44 Comm | 0.097508 | 0.097508 | 0.097508 | 0.0 | 0.09 Output | 0.00016859 | 0.00016859 | 0.00016859 | 0.0 | 0.00 Modify | 0.3536 | 0.3536 | 0.3536 | 0.0 | 0.31 Other | | 0.05868 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3876 ave 3876 max 3876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127358 ave 127358 max 127358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127358 Ave neighs/atom = 63.679 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.331563461836, Press = 2.63877702601245 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -3654.1251 -3654.1251 -3724.1337 -3724.1337 270.94049 270.94049 41727.698 41727.698 326.43678 326.43678 46000 -3656.9462 -3656.9462 -3723.7856 -3723.7856 258.67542 258.67542 42092.273 42092.273 -1013.19 -1013.19 Loop time of 112.441 on 1 procs for 1000 steps with 2000 atoms Performance: 0.768 ns/day, 31.234 hours/ns, 8.894 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.41 | 111.41 | 111.41 | 0.0 | 99.09 Neigh | 0.5169 | 0.5169 | 0.5169 | 0.0 | 0.46 Comm | 0.097064 | 0.097064 | 0.097064 | 0.0 | 0.09 Output | 0.00016903 | 0.00016903 | 0.00016903 | 0.0 | 0.00 Modify | 0.35477 | 0.35477 | 0.35477 | 0.0 | 0.32 Other | | 0.05878 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126534 ave 126534 max 126534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126534 Ave neighs/atom = 63.267 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.361747431011, Press = 0.309412166339017 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -3656.9462 -3656.9462 -3723.7856 -3723.7856 258.67542 258.67542 42092.273 42092.273 -1013.19 -1013.19 47000 -3655.3448 -3655.3448 -3727.1916 -3727.1916 278.05478 278.05478 41647.292 41647.292 480.88386 480.88386 Loop time of 112.662 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.295 hours/ns, 8.876 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.63 | 111.63 | 111.63 | 0.0 | 99.09 Neigh | 0.51635 | 0.51635 | 0.51635 | 0.0 | 0.46 Comm | 0.09791 | 0.09791 | 0.09791 | 0.0 | 0.09 Output | 0.00016838 | 0.00016838 | 0.00016838 | 0.0 | 0.00 Modify | 0.35573 | 0.35573 | 0.35573 | 0.0 | 0.32 Other | | 0.05871 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127390 ave 127390 max 127390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127390 Ave neighs/atom = 63.695 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.383880880963, Press = 1.53474528435358 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -3655.3448 -3655.3448 -3727.1916 -3727.1916 278.05478 278.05478 41647.292 41647.292 480.88386 480.88386 48000 -3654.9162 -3654.9162 -3725.6792 -3725.6792 273.85986 273.85986 41885.878 41885.878 -343.62844 -343.62844 Loop time of 112.766 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.324 hours/ns, 8.868 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.76 | 111.76 | 111.76 | 0.0 | 99.11 Neigh | 0.49229 | 0.49229 | 0.49229 | 0.0 | 0.44 Comm | 0.098005 | 0.098005 | 0.098005 | 0.0 | 0.09 Output | 0.00016743 | 0.00016743 | 0.00016743 | 0.0 | 0.00 Modify | 0.3564 | 0.3564 | 0.3564 | 0.0 | 0.32 Other | | 0.059 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127024 ave 127024 max 127024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127024 Ave neighs/atom = 63.512 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.354336319757, Press = 1.12213712693452 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -3654.9162 -3654.9162 -3725.6792 -3725.6792 273.85986 273.85986 41885.878 41885.878 -343.62844 -343.62844 49000 -3654.4561 -3654.4561 -3724.3815 -3724.3815 270.61865 270.61865 41698.464 41698.464 322.37367 322.37367 Loop time of 112.732 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.314 hours/ns, 8.871 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.71 | 111.71 | 111.71 | 0.0 | 99.10 Neigh | 0.50549 | 0.50549 | 0.50549 | 0.0 | 0.45 Comm | 0.096761 | 0.096761 | 0.096761 | 0.0 | 0.09 Output | 0.00016707 | 0.00016707 | 0.00016707 | 0.0 | 0.00 Modify | 0.35596 | 0.35596 | 0.35596 | 0.0 | 0.32 Other | | 0.05886 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3851 ave 3851 max 3851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127408 ave 127408 max 127408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127408 Ave neighs/atom = 63.704 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.353269769122, Press = 1.0212825006303 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -3654.4561 -3654.4561 -3724.3815 -3724.3815 270.61865 270.61865 41698.464 41698.464 322.37367 322.37367 50000 -3653.4396 -3653.4396 -3723.8498 -3723.8498 272.49454 272.49454 41993.018 41993.018 -591.19153 -591.19153 Loop time of 125.034 on 1 procs for 1000 steps with 2000 atoms Performance: 0.691 ns/day, 34.732 hours/ns, 7.998 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.87 | 123.87 | 123.87 | 0.0 | 99.07 Neigh | 0.55597 | 0.55597 | 0.55597 | 0.0 | 0.44 Comm | 0.11001 | 0.11001 | 0.11001 | 0.0 | 0.09 Output | 0.0001702 | 0.0001702 | 0.0001702 | 0.0 | 0.00 Modify | 0.43137 | 0.43137 | 0.43137 | 0.0 | 0.35 Other | | 0.06345 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126868 ave 126868 max 126868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126868 Ave neighs/atom = 63.434 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.319558023255, Press = 1.46577619819148 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -3653.4396 -3653.4396 -3723.8498 -3723.8498 272.49454 272.49454 41993.018 41993.018 -591.19153 -591.19153 51000 -3654.4531 -3654.4531 -3725.6644 -3725.6644 275.59538 275.59538 41589.453 41589.453 674.5171 674.5171 Loop time of 115.594 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.110 hours/ns, 8.651 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.53 | 114.53 | 114.53 | 0.0 | 99.08 Neigh | 0.52995 | 0.52995 | 0.52995 | 0.0 | 0.46 Comm | 0.10105 | 0.10105 | 0.10105 | 0.0 | 0.09 Output | 0.00017136 | 0.00017136 | 0.00017136 | 0.0 | 0.00 Modify | 0.37735 | 0.37735 | 0.37735 | 0.0 | 0.33 Other | | 0.05957 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127440 ave 127440 max 127440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127440 Ave neighs/atom = 63.72 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.315845218552, Press = 0.665657376118451 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -3654.4531 -3654.4531 -3725.6644 -3725.6644 275.59538 275.59538 41589.453 41589.453 674.5171 674.5171 52000 -3655.4567 -3655.4567 -3726.0827 -3726.0827 273.32995 273.32995 41841.03 41841.03 -122.4823 -122.4823 Loop time of 114.182 on 1 procs for 1000 steps with 2000 atoms Performance: 0.757 ns/day, 31.717 hours/ns, 8.758 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.14 | 113.14 | 113.14 | 0.0 | 99.09 Neigh | 0.51941 | 0.51941 | 0.51941 | 0.0 | 0.45 Comm | 0.099913 | 0.099913 | 0.099913 | 0.0 | 0.09 Output | 0.00017029 | 0.00017029 | 0.00017029 | 0.0 | 0.00 Modify | 0.36501 | 0.36501 | 0.36501 | 0.0 | 0.32 Other | | 0.05916 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3859 ave 3859 max 3859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126862 ave 126862 max 126862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126862 Ave neighs/atom = 63.431 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.305647999254, Press = 1.95895709398979 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -3655.4567 -3655.4567 -3726.0827 -3726.0827 273.32995 273.32995 41841.03 41841.03 -122.4823 -122.4823 53000 -3651.5178 -3651.5178 -3724.3309 -3724.3309 281.79431 281.79431 41898.187 41898.187 -188.40857 -188.40857 Loop time of 116.321 on 1 procs for 1000 steps with 2000 atoms Performance: 0.743 ns/day, 32.311 hours/ns, 8.597 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.24 | 115.24 | 115.24 | 0.0 | 99.07 Neigh | 0.5346 | 0.5346 | 0.5346 | 0.0 | 0.46 Comm | 0.10273 | 0.10273 | 0.10273 | 0.0 | 0.09 Output | 0.0001696 | 0.0001696 | 0.0001696 | 0.0 | 0.00 Modify | 0.38502 | 0.38502 | 0.38502 | 0.0 | 0.33 Other | | 0.06121 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126908 ave 126908 max 126908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126908 Ave neighs/atom = 63.454 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.313014512555, Press = 0.880927302305148 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -3651.5178 -3651.5178 -3724.3309 -3724.3309 281.79431 281.79431 41898.187 41898.187 -188.40857 -188.40857 54000 -3654.7917 -3654.7917 -3725.9393 -3725.9393 275.34853 275.34853 41704.402 41704.402 210.43581 210.43581 Loop time of 113.249 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.458 hours/ns, 8.830 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.21 | 112.21 | 112.21 | 0.0 | 99.08 Neigh | 0.52 | 0.52 | 0.52 | 0.0 | 0.46 Comm | 0.098928 | 0.098928 | 0.098928 | 0.0 | 0.09 Output | 0.00017199 | 0.00017199 | 0.00017199 | 0.0 | 0.00 Modify | 0.35871 | 0.35871 | 0.35871 | 0.0 | 0.32 Other | | 0.05931 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3837 ave 3837 max 3837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127240 ave 127240 max 127240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127240 Ave neighs/atom = 63.62 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.285872198885, Press = 1.43257869545687 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -3654.7917 -3654.7917 -3725.9393 -3725.9393 275.34853 275.34853 41704.402 41704.402 210.43581 210.43581 55000 -3654.1232 -3654.1232 -3724.2218 -3724.2218 271.28878 271.28878 41881.498 41881.498 -192.37511 -192.37511 Loop time of 113.09 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.414 hours/ns, 8.843 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.08 | 112.08 | 112.08 | 0.0 | 99.11 Neigh | 0.49555 | 0.49555 | 0.49555 | 0.0 | 0.44 Comm | 0.098036 | 0.098036 | 0.098036 | 0.0 | 0.09 Output | 0.00020914 | 0.00020914 | 0.00020914 | 0.0 | 0.00 Modify | 0.35778 | 0.35778 | 0.35778 | 0.0 | 0.32 Other | | 0.05885 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127070 ave 127070 max 127070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127070 Ave neighs/atom = 63.535 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.29667275392, Press = 0.996915658617051 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -3654.1232 -3654.1232 -3724.2218 -3724.2218 271.28878 271.28878 41881.498 41881.498 -192.37511 -192.37511 56000 -3652.3019 -3652.3019 -3723.7372 -3723.7372 276.4619 276.4619 41542.406 41542.406 908.7505 908.7505 Loop time of 113.121 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.422 hours/ns, 8.840 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.08 | 112.08 | 112.08 | 0.0 | 99.08 Neigh | 0.52086 | 0.52086 | 0.52086 | 0.0 | 0.46 Comm | 0.098825 | 0.098825 | 0.098825 | 0.0 | 0.09 Output | 0.00021356 | 0.00021356 | 0.00021356 | 0.0 | 0.00 Modify | 0.35837 | 0.35837 | 0.35837 | 0.0 | 0.32 Other | | 0.05933 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127662 ave 127662 max 127662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127662 Ave neighs/atom = 63.831 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.266665029465, Press = 0.900595941873308 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -3652.3019 -3652.3019 -3723.7372 -3723.7372 276.4619 276.4619 41542.406 41542.406 908.7505 908.7505 57000 -3656.6209 -3656.6209 -3725.4381 -3725.4381 266.32943 266.32943 41900.012 41900.012 -448.63458 -448.63458 Loop time of 113.29 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.469 hours/ns, 8.827 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.21 | 112.21 | 112.21 | 0.0 | 99.05 Neigh | 0.55988 | 0.55988 | 0.55988 | 0.0 | 0.49 Comm | 0.098384 | 0.098384 | 0.098384 | 0.0 | 0.09 Output | 0.00016796 | 0.00016796 | 0.00016796 | 0.0 | 0.00 Modify | 0.35835 | 0.35835 | 0.35835 | 0.0 | 0.32 Other | | 0.05967 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3863 ave 3863 max 3863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127120 ave 127120 max 127120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127120 Ave neighs/atom = 63.56 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 273.274728647142, Press = 1.80034405923676 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -3656.6209 -3656.6209 -3725.4381 -3725.4381 266.32943 266.32943 41900.012 41900.012 -448.63458 -448.63458 58000 -3654.0852 -3654.0852 -3726.0874 -3726.0874 278.65586 278.65586 41827.138 41827.138 -64.802186 -64.802186 Loop time of 126.35 on 1 procs for 1000 steps with 2000 atoms Performance: 0.684 ns/day, 35.097 hours/ns, 7.915 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.17 | 125.17 | 125.17 | 0.0 | 99.06 Neigh | 0.56301 | 0.56301 | 0.56301 | 0.0 | 0.45 Comm | 0.11236 | 0.11236 | 0.11236 | 0.0 | 0.09 Output | 0.00017032 | 0.00017032 | 0.00017032 | 0.0 | 0.00 Modify | 0.44471 | 0.44471 | 0.44471 | 0.0 | 0.35 Other | | 0.06381 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126760 ave 126760 max 126760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126760 Ave neighs/atom = 63.38 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.314462469221, Press = 0.551272059805765 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -3632.7083 -3632.7083 -3712.9444 -3712.9444 310.52198 310.52198 42227.024 42227.024 -643.89757 -643.89757 59000 -3632.9341 -3632.9341 -3714.6402 -3714.6402 316.21119 316.21119 42121.944 42121.944 -345.87015 -345.87015 Loop time of 125.335 on 1 procs for 1000 steps with 2000 atoms Performance: 0.689 ns/day, 34.815 hours/ns, 7.979 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.07 | 124.07 | 124.07 | 0.0 | 98.99 Neigh | 0.62514 | 0.62514 | 0.62514 | 0.0 | 0.50 Comm | 0.11491 | 0.11491 | 0.11491 | 0.0 | 0.09 Output | 0.00025233 | 0.00025233 | 0.00025233 | 0.0 | 0.00 Modify | 0.46205 | 0.46205 | 0.46205 | 0.0 | 0.37 Other | | 0.06264 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126932 ave 126932 max 126932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126932 Ave neighs/atom = 63.466 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.45908507952, Press = -1.73933952058539 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -3632.9341 -3632.9341 -3714.6402 -3714.6402 316.21119 316.21119 42121.944 42121.944 -345.87015 -345.87015 60000 -3632.3647 -3632.3647 -3714.8966 -3714.8966 319.40675 319.40675 41843.455 41843.455 595.48293 595.48293 Loop time of 123.582 on 1 procs for 1000 steps with 2000 atoms Performance: 0.699 ns/day, 34.328 hours/ns, 8.092 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.36 | 122.36 | 122.36 | 0.0 | 99.01 Neigh | 0.60888 | 0.60888 | 0.60888 | 0.0 | 0.49 Comm | 0.11105 | 0.11105 | 0.11105 | 0.0 | 0.09 Output | 0.00016908 | 0.00016908 | 0.00016908 | 0.0 | 0.00 Modify | 0.44392 | 0.44392 | 0.44392 | 0.0 | 0.36 Other | | 0.06107 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127646 ave 127646 max 127646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127646 Ave neighs/atom = 63.823 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.450906977477, Press = -0.840429242094865 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -3632.3647 -3632.3647 -3714.8966 -3714.8966 319.40675 319.40675 41843.455 41843.455 595.48293 595.48293 61000 -3631.5568 -3631.5568 -3711.5005 -3711.5005 309.39053 309.39053 42058.11 42058.11 -40.750865 -40.750865 Loop time of 115.594 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.109 hours/ns, 8.651 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.49 | 114.49 | 114.49 | 0.0 | 99.04 Neigh | 0.55767 | 0.55767 | 0.55767 | 0.0 | 0.48 Comm | 0.10115 | 0.10115 | 0.10115 | 0.0 | 0.09 Output | 0.00016927 | 0.00016927 | 0.00016927 | 0.0 | 0.00 Modify | 0.38838 | 0.38838 | 0.38838 | 0.0 | 0.34 Other | | 0.05868 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127418 ave 127418 max 127418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127418 Ave neighs/atom = 63.709 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.421855953401, Press = -0.10877918722511 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -3631.5568 -3631.5568 -3711.5005 -3711.5005 309.39053 309.39053 42058.11 42058.11 -40.750865 -40.750865 62000 -3631.7141 -3631.7141 -3713.7146 -3713.7146 317.35022 317.35022 42054.197 42054.197 -123.05025 -123.05025 Loop time of 111.006 on 1 procs for 1000 steps with 2000 atoms Performance: 0.778 ns/day, 30.835 hours/ns, 9.009 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.92 | 109.92 | 109.92 | 0.0 | 99.02 Neigh | 0.57124 | 0.57124 | 0.57124 | 0.0 | 0.51 Comm | 0.097062 | 0.097062 | 0.097062 | 0.0 | 0.09 Output | 0.00016931 | 0.00016931 | 0.00016931 | 0.0 | 0.00 Modify | 0.35708 | 0.35708 | 0.35708 | 0.0 | 0.32 Other | | 0.05728 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3716 ave 3716 max 3716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127442 ave 127442 max 127442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127442 Ave neighs/atom = 63.721 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.40029907617, Press = -0.661655411058694 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -3631.7141 -3631.7141 -3713.7146 -3713.7146 317.35022 317.35022 42054.197 42054.197 -123.05025 -123.05025 63000 -3630.228 -3630.228 -3712.9985 -3712.9985 320.33046 320.33046 42178.745 42178.745 -400.89709 -400.89709 Loop time of 110.835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.780 ns/day, 30.788 hours/ns, 9.022 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.75 | 109.75 | 109.75 | 0.0 | 99.02 Neigh | 0.57136 | 0.57136 | 0.57136 | 0.0 | 0.52 Comm | 0.09686 | 0.09686 | 0.09686 | 0.0 | 0.09 Output | 0.00020785 | 0.00020785 | 0.00020785 | 0.0 | 0.00 Modify | 0.35833 | 0.35833 | 0.35833 | 0.0 | 0.32 Other | | 0.05761 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127100 ave 127100 max 127100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127100 Ave neighs/atom = 63.55 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.404004495083, Press = -0.804688713883251 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -3630.228 -3630.228 -3712.9985 -3712.9985 320.33046 320.33046 42178.745 42178.745 -400.89709 -400.89709 64000 -3632.4321 -3632.4321 -3714.4913 -3714.4913 317.5778 317.5778 41943.886 41943.886 259.94966 259.94966 Loop time of 110.89 on 1 procs for 1000 steps with 2000 atoms Performance: 0.779 ns/day, 30.803 hours/ns, 9.018 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.8 | 109.8 | 109.8 | 0.0 | 99.02 Neigh | 0.56953 | 0.56953 | 0.56953 | 0.0 | 0.51 Comm | 0.097465 | 0.097465 | 0.097465 | 0.0 | 0.09 Output | 0.00021341 | 0.00021341 | 0.00021341 | 0.0 | 0.00 Modify | 0.36031 | 0.36031 | 0.36031 | 0.0 | 0.32 Other | | 0.05754 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3729 ave 3729 max 3729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127606 ave 127606 max 127606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127606 Ave neighs/atom = 63.803 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.433894021929, Press = -1.27369452287128 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -3632.4321 -3632.4321 -3714.4913 -3714.4913 317.5778 317.5778 41943.886 41943.886 259.94966 259.94966 65000 -3637.9439 -3637.9439 -3715.9317 -3715.9317 301.82077 301.82077 41758.013 41758.013 644.22903 644.22903 Loop time of 119.211 on 1 procs for 1000 steps with 2000 atoms Performance: 0.725 ns/day, 33.114 hours/ns, 8.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.06 | 118.06 | 118.06 | 0.0 | 99.03 Neigh | 0.57049 | 0.57049 | 0.57049 | 0.0 | 0.48 Comm | 0.10545 | 0.10545 | 0.10545 | 0.0 | 0.09 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.00 Modify | 0.41573 | 0.41573 | 0.41573 | 0.0 | 0.35 Other | | 0.05944 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3823 ave 3823 max 3823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128028 ave 128028 max 128028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128028 Ave neighs/atom = 64.014 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.391150016762, Press = -0.558330689608322 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -3637.9439 -3637.9439 -3715.9317 -3715.9317 301.82077 301.82077 41758.013 41758.013 644.22903 644.22903 66000 -3632.3882 -3632.3882 -3712.9364 -3712.9364 311.72992 311.72992 42049.398 42049.398 -105.67394 -105.67394 Loop time of 119.418 on 1 procs for 1000 steps with 2000 atoms Performance: 0.724 ns/day, 33.172 hours/ns, 8.374 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.26 | 118.26 | 118.26 | 0.0 | 99.03 Neigh | 0.57145 | 0.57145 | 0.57145 | 0.0 | 0.48 Comm | 0.10586 | 0.10586 | 0.10586 | 0.0 | 0.09 Output | 0.0001705 | 0.0001705 | 0.0001705 | 0.0 | 0.00 Modify | 0.41513 | 0.41513 | 0.41513 | 0.0 | 0.35 Other | | 0.06085 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3689 ave 3689 max 3689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127510 ave 127510 max 127510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127510 Ave neighs/atom = 63.755 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.358535632257, Press = -0.0838276490141959 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -3632.3882 -3632.3882 -3712.9364 -3712.9364 311.72992 311.72992 42049.398 42049.398 -105.67394 -105.67394 67000 -3628.4999 -3628.4999 -3710.6817 -3710.6817 318.05199 318.05199 42172.197 42172.197 -354.56496 -354.56496 Loop time of 123.701 on 1 procs for 1000 steps with 2000 atoms Performance: 0.698 ns/day, 34.361 hours/ns, 8.084 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.47 | 122.47 | 122.47 | 0.0 | 99.00 Neigh | 0.61351 | 0.61351 | 0.61351 | 0.0 | 0.50 Comm | 0.10996 | 0.10996 | 0.10996 | 0.0 | 0.09 Output | 0.00016869 | 0.00016869 | 0.00016869 | 0.0 | 0.00 Modify | 0.44682 | 0.44682 | 0.44682 | 0.0 | 0.36 Other | | 0.06098 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127102 ave 127102 max 127102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127102 Ave neighs/atom = 63.551 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.381758435097, Press = -0.651827168935345 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -3628.4999 -3628.4999 -3710.6817 -3710.6817 318.05199 318.05199 42172.197 42172.197 -354.56496 -354.56496 68000 -3633.9099 -3633.9099 -3716.9387 -3716.9387 321.32992 321.32992 42014.6 42014.6 -100.23178 -100.23178 Loop time of 124.017 on 1 procs for 1000 steps with 2000 atoms Performance: 0.697 ns/day, 34.449 hours/ns, 8.063 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.8 | 122.8 | 122.8 | 0.0 | 99.02 Neigh | 0.58682 | 0.58682 | 0.58682 | 0.0 | 0.47 Comm | 0.11037 | 0.11037 | 0.11037 | 0.0 | 0.09 Output | 0.00022251 | 0.00022251 | 0.00022251 | 0.0 | 0.00 Modify | 0.4518 | 0.4518 | 0.4518 | 0.0 | 0.36 Other | | 0.06278 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127260 ave 127260 max 127260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127260 Ave neighs/atom = 63.63 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.416543435707, Press = -0.884088665109902 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -3633.9099 -3633.9099 -3716.9387 -3716.9387 321.32992 321.32992 42014.6 42014.6 -100.23178 -100.23178 69000 -3632.6856 -3632.6856 -3715.4978 -3715.4978 320.49187 320.49187 42036.413 42036.413 -24.730877 -24.730877 Loop time of 124.099 on 1 procs for 1000 steps with 2000 atoms Performance: 0.696 ns/day, 34.472 hours/ns, 8.058 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.86 | 122.86 | 122.86 | 0.0 | 99.00 Neigh | 0.61445 | 0.61445 | 0.61445 | 0.0 | 0.50 Comm | 0.11086 | 0.11086 | 0.11086 | 0.0 | 0.09 Output | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.00 Modify | 0.45022 | 0.45022 | 0.45022 | 0.0 | 0.36 Other | | 0.06262 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127136 ave 127136 max 127136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127136 Ave neighs/atom = 63.568 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.424738474336, Press = -0.796415373645993 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -3632.6856 -3632.6856 -3715.4978 -3715.4978 320.49187 320.49187 42036.413 42036.413 -24.730877 -24.730877 70000 -3631.6062 -3631.6062 -3712.557 -3712.557 313.28803 313.28803 42085.824 42085.824 -256.04302 -256.04302 Loop time of 124.066 on 1 procs for 1000 steps with 2000 atoms Performance: 0.696 ns/day, 34.463 hours/ns, 8.060 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.83 | 122.83 | 122.83 | 0.0 | 99.00 Neigh | 0.61256 | 0.61256 | 0.61256 | 0.0 | 0.49 Comm | 0.10983 | 0.10983 | 0.10983 | 0.0 | 0.09 Output | 0.0001689 | 0.0001689 | 0.0001689 | 0.0 | 0.00 Modify | 0.4511 | 0.4511 | 0.4511 | 0.0 | 0.36 Other | | 0.06215 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3714 ave 3714 max 3714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127396 ave 127396 max 127396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127396 Ave neighs/atom = 63.698 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.43218586618, Press = -0.346748802689074 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -3631.6062 -3631.6062 -3712.557 -3712.557 313.28803 313.28803 42085.824 42085.824 -256.04302 -256.04302 71000 -3634.0851 -3634.0851 -3713.3179 -3713.3179 306.63906 306.63906 42113.992 42113.992 -275.56561 -275.56561 Loop time of 123.826 on 1 procs for 1000 steps with 2000 atoms Performance: 0.698 ns/day, 34.396 hours/ns, 8.076 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.59 | 122.59 | 122.59 | 0.0 | 99.00 Neigh | 0.61766 | 0.61766 | 0.61766 | 0.0 | 0.50 Comm | 0.11017 | 0.11017 | 0.11017 | 0.0 | 0.09 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.45019 | 0.45019 | 0.45019 | 0.0 | 0.36 Other | | 0.06257 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126938 ave 126938 max 126938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126938 Ave neighs/atom = 63.469 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.46539899833, Press = -0.827738332550971 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -3634.0851 -3634.0851 -3713.3179 -3713.3179 306.63906 306.63906 42113.992 42113.992 -275.56561 -275.56561 72000 -3627.2174 -3627.2174 -3711.7181 -3711.7181 327.02631 327.02631 42112.419 42112.419 -69.026431 -69.026431 Loop time of 123.894 on 1 procs for 1000 steps with 2000 atoms Performance: 0.697 ns/day, 34.415 hours/ns, 8.071 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.65 | 122.65 | 122.65 | 0.0 | 99.00 Neigh | 0.61329 | 0.61329 | 0.61329 | 0.0 | 0.50 Comm | 0.1107 | 0.1107 | 0.1107 | 0.0 | 0.09 Output | 0.00021083 | 0.00021083 | 0.00021083 | 0.0 | 0.00 Modify | 0.45543 | 0.45543 | 0.45543 | 0.0 | 0.37 Other | | 0.06273 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0in Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127180 ave 127180 max 127180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127180 Ave neighs/atom = 63.59 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.342195776889, Press = 0.771214948482937 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -3653.5923 -3653.5923 -3724.425 -3724.425 274.12985 274.12985 41812.474 41812.474 65.337123 65.337123 73000 -3653.9065 -3653.9065 -3725.0798 -3725.0798 275.44804 275.44804 41800.197 41800.197 62.05444 62.05444 Loop time of 126.973 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.270 hours/ns, 7.876 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.83 | 125.83 | 125.83 | 0.0 | 99.10 Neigh | 0.53454 | 0.53454 | 0.53454 | 0.0 | 0.42 Comm | 0.11083 | 0.11083 | 0.11083 | 0.0 | 0.09 Output | 0.00016811 | 0.00016811 | 0.00016811 | 0.0 | 0.00 Modify | 0.43879 | 0.43879 | 0.43879 | 0.0 | 0.35 Other | | 0.06382 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127220 ave 127220 max 127220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127220 Ave neighs/atom = 63.61 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.318345289157, Press = 0.822278494498364 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -3653.9065 -3653.9065 -3725.0798 -3725.0798 275.44804 275.44804 41800.197 41800.197 62.05444 62.05444 74000 -3652.6674 -3652.6674 -3723.334 -3723.334 273.48693 273.48693 41943.561 41943.561 -357.82344 -357.82344 Loop time of 126.884 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.246 hours/ns, 7.881 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.73 | 125.73 | 125.73 | 0.0 | 99.09 Neigh | 0.532 | 0.532 | 0.532 | 0.0 | 0.42 Comm | 0.11079 | 0.11079 | 0.11079 | 0.0 | 0.09 Output | 0.0001689 | 0.0001689 | 0.0001689 | 0.0 | 0.00 Modify | 0.44732 | 0.44732 | 0.44732 | 0.0 | 0.35 Other | | 0.06393 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126662 ave 126662 max 126662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126662 Ave neighs/atom = 63.331 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.295073093589, Press = 0.764057215214184 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -3652.6674 -3652.6674 -3723.334 -3723.334 273.48693 273.48693 41943.561 41943.561 -357.82344 -357.82344 75000 -3654.4479 -3654.4479 -3725.5478 -3725.5478 275.16377 275.16377 41723.627 41723.627 308.04484 308.04484 Loop time of 126.227 on 1 procs for 1000 steps with 2000 atoms Performance: 0.684 ns/day, 35.063 hours/ns, 7.922 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.04 | 125.04 | 125.04 | 0.0 | 99.06 Neigh | 0.56121 | 0.56121 | 0.56121 | 0.0 | 0.44 Comm | 0.11204 | 0.11204 | 0.11204 | 0.0 | 0.09 Output | 0.00020483 | 0.00020483 | 0.00020483 | 0.0 | 0.00 Modify | 0.4493 | 0.4493 | 0.4493 | 0.0 | 0.36 Other | | 0.06388 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3849 ave 3849 max 3849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127076 ave 127076 max 127076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127076 Ave neighs/atom = 63.538 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.32937384013, Press = 0.336805021783125 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -3654.4479 -3654.4479 -3725.5478 -3725.5478 275.16377 275.16377 41723.627 41723.627 308.04484 308.04484 76000 -3654.7456 -3654.7456 -3723.5886 -3723.5886 266.42926 266.42926 41831.833 41831.833 -157.55522 -157.55522 Loop time of 126.606 on 1 procs for 1000 steps with 2000 atoms Performance: 0.682 ns/day, 35.168 hours/ns, 7.899 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.42 | 125.42 | 125.42 | 0.0 | 99.06 Neigh | 0.56053 | 0.56053 | 0.56053 | 0.0 | 0.44 Comm | 0.11279 | 0.11279 | 0.11279 | 0.0 | 0.09 Output | 0.00016825 | 0.00016825 | 0.00016825 | 0.0 | 0.00 Modify | 0.44785 | 0.44785 | 0.44785 | 0.0 | 0.35 Other | | 0.06339 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3849 ave 3849 max 3849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127446 ave 127446 max 127446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127446 Ave neighs/atom = 63.723 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.320845762971, Press = 1.37848914437077 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -3654.7456 -3654.7456 -3723.5886 -3723.5886 266.42926 266.42926 41831.833 41831.833 -157.55522 -157.55522 77000 -3651.1273 -3651.1273 -3724.1774 -3724.1774 282.71148 282.71148 41944.44 41944.44 -297.1176 -297.1176 Loop time of 126.231 on 1 procs for 1000 steps with 2000 atoms Performance: 0.684 ns/day, 35.064 hours/ns, 7.922 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.02 | 125.02 | 125.02 | 0.0 | 99.04 Neigh | 0.58641 | 0.58641 | 0.58641 | 0.0 | 0.46 Comm | 0.11108 | 0.11108 | 0.11108 | 0.0 | 0.09 Output | 0.00020407 | 0.00020407 | 0.00020407 | 0.0 | 0.00 Modify | 0.44887 | 0.44887 | 0.44887 | 0.0 | 0.36 Other | | 0.06379 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126798 ave 126798 max 126798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126798 Ave neighs/atom = 63.399 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 273.34976234769, Press = 0.284548227258628 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -3651.1273 -3651.1273 -3724.1774 -3724.1774 282.71148 282.71148 41944.44 41944.44 -297.1176 -297.1176 78000 -3653.7631 -3653.7631 -3725.6249 -3725.6249 278.11236 278.11236 41733.683 41733.683 175.49241 175.49241 Loop time of 126.789 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.219 hours/ns, 7.887 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.6 | 125.6 | 125.6 | 0.0 | 99.06 Neigh | 0.56344 | 0.56344 | 0.56344 | 0.0 | 0.44 Comm | 0.11259 | 0.11259 | 0.11259 | 0.0 | 0.09 Output | 0.00016807 | 0.00016807 | 0.00016807 | 0.0 | 0.00 Modify | 0.44823 | 0.44823 | 0.44823 | 0.0 | 0.35 Other | | 0.06455 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127198 ave 127198 max 127198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127198 Ave neighs/atom = 63.599 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.360308873895, Press = 0.78565047007836 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -3653.7631 -3653.7631 -3725.6249 -3725.6249 278.11236 278.11236 41733.683 41733.683 175.49241 175.49241 79000 -3656.3778 -3656.3778 -3724.3917 -3724.3917 263.22062 263.22062 41814.933 41814.933 15.164713 15.164713 Loop time of 123.987 on 1 procs for 1000 steps with 2000 atoms Performance: 0.697 ns/day, 34.441 hours/ns, 8.065 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.83 | 122.83 | 122.83 | 0.0 | 99.07 Neigh | 0.55123 | 0.55123 | 0.55123 | 0.0 | 0.44 Comm | 0.10955 | 0.10955 | 0.10955 | 0.0 | 0.09 Output | 0.00020486 | 0.00020486 | 0.00020486 | 0.0 | 0.00 Modify | 0.43059 | 0.43059 | 0.43059 | 0.0 | 0.35 Other | | 0.06268 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126876 ave 126876 max 126876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126876 Ave neighs/atom = 63.438 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.351208296802, Press = 0.734653549946598 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -3656.3778 -3656.3778 -3724.3917 -3724.3917 263.22062 263.22062 41814.933 41814.933 15.164713 15.164713 80000 -3653.1007 -3653.1007 -3724.0417 -3724.0417 274.54913 274.54913 41769.753 41769.753 90.767297 90.767297 Loop time of 126.416 on 1 procs for 1000 steps with 2000 atoms Performance: 0.683 ns/day, 35.116 hours/ns, 7.910 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.25 | 125.25 | 125.25 | 0.0 | 99.08 Neigh | 0.53415 | 0.53415 | 0.53415 | 0.0 | 0.42 Comm | 0.11275 | 0.11275 | 0.11275 | 0.0 | 0.09 Output | 0.00016739 | 0.00016739 | 0.00016739 | 0.0 | 0.00 Modify | 0.45062 | 0.45062 | 0.45062 | 0.0 | 0.36 Other | | 0.06429 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127312 ave 127312 max 127312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127312 Ave neighs/atom = 63.656 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.365810518315, Press = 0.501766787869952 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -3653.1007 -3653.1007 -3724.0417 -3724.0417 274.54913 274.54913 41769.753 41769.753 90.767297 90.767297 81000 -3654.7138 -3654.7138 -3724.6255 -3724.6255 270.56551 270.56551 41810.258 41810.258 -50.936007 -50.936007 Loop time of 126.722 on 1 procs for 1000 steps with 2000 atoms Performance: 0.682 ns/day, 35.201 hours/ns, 7.891 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.54 | 125.54 | 125.54 | 0.0 | 99.07 Neigh | 0.55717 | 0.55717 | 0.55717 | 0.0 | 0.44 Comm | 0.11195 | 0.11195 | 0.11195 | 0.0 | 0.09 Output | 0.00020478 | 0.00020478 | 0.00020478 | 0.0 | 0.00 Modify | 0.45065 | 0.45065 | 0.45065 | 0.0 | 0.36 Other | | 0.06342 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3841 ave 3841 max 3841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127200 ave 127200 max 127200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127200 Ave neighs/atom = 63.6 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.375999480432, Press = 1.15386954826019 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -3654.7138 -3654.7138 -3724.6255 -3724.6255 270.56551 270.56551 41810.258 41810.258 -50.936007 -50.936007 82000 -3653.3436 -3653.3436 -3724.9281 -3724.9281 277.03935 277.03935 41896.221 41896.221 -323.93427 -323.93427 Loop time of 126.344 on 1 procs for 1000 steps with 2000 atoms Performance: 0.684 ns/day, 35.096 hours/ns, 7.915 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.18 | 125.18 | 125.18 | 0.0 | 99.08 Neigh | 0.55731 | 0.55731 | 0.55731 | 0.0 | 0.44 Comm | 0.10983 | 0.10983 | 0.10983 | 0.0 | 0.09 Output | 0.00016958 | 0.00016958 | 0.00016958 | 0.0 | 0.00 Modify | 0.43768 | 0.43768 | 0.43768 | 0.0 | 0.35 Other | | 0.06227 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3798 ave 3798 max 3798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126906 ave 126906 max 126906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126906 Ave neighs/atom = 63.453 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.405327460621, Press = 0.318818942750425 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -3653.3436 -3653.3436 -3724.9281 -3724.9281 277.03935 277.03935 41896.221 41896.221 -323.93427 -323.93427 83000 -3653.6213 -3653.6213 -3724.2678 -3724.2678 273.40942 273.40942 41674.032 41674.032 437.69431 437.69431 Loop time of 126.72 on 1 procs for 1000 steps with 2000 atoms Performance: 0.682 ns/day, 35.200 hours/ns, 7.891 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.54 | 125.54 | 125.54 | 0.0 | 99.07 Neigh | 0.55853 | 0.55853 | 0.55853 | 0.0 | 0.44 Comm | 0.11079 | 0.11079 | 0.11079 | 0.0 | 0.09 Output | 0.00020348 | 0.00020348 | 0.00020348 | 0.0 | 0.00 Modify | 0.44332 | 0.44332 | 0.44332 | 0.0 | 0.35 Other | | 0.0635 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3824 ave 3824 max 3824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127328 ave 127328 max 127328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127328 Ave neighs/atom = 63.664 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.415484531739, Press = 0.755014371588482 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -3653.6213 -3653.6213 -3724.2678 -3724.2678 273.40942 273.40942 41674.032 41674.032 437.69431 437.69431 84000 -3653.847 -3653.847 -3725.7426 -3725.7426 278.24362 278.24362 41891.408 41891.408 -334.77598 -334.77598 Loop time of 126.516 on 1 procs for 1000 steps with 2000 atoms Performance: 0.683 ns/day, 35.143 hours/ns, 7.904 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.33 | 125.33 | 125.33 | 0.0 | 99.06 Neigh | 0.56413 | 0.56413 | 0.56413 | 0.0 | 0.45 Comm | 0.11244 | 0.11244 | 0.11244 | 0.0 | 0.09 Output | 0.00016894 | 0.00016894 | 0.00016894 | 0.0 | 0.00 Modify | 0.4504 | 0.4504 | 0.4504 | 0.0 | 0.36 Other | | 0.06328 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126974 ave 126974 max 126974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126974 Ave neighs/atom = 63.487 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.446690556693, Press = 0.873208990909285 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -3653.847 -3653.847 -3725.7426 -3725.7426 278.24362 278.24362 41891.408 41891.408 -334.77598 -334.77598 85000 -3655.6245 -3655.6245 -3724.9359 -3724.9359 268.24225 268.24225 41660.324 41660.324 440.62973 440.62973 Loop time of 124.104 on 1 procs for 1000 steps with 2000 atoms Performance: 0.696 ns/day, 34.473 hours/ns, 8.058 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.94 | 122.94 | 122.94 | 0.0 | 99.06 Neigh | 0.55722 | 0.55722 | 0.55722 | 0.0 | 0.45 Comm | 0.1102 | 0.1102 | 0.1102 | 0.0 | 0.09 Output | 0.00016748 | 0.00016748 | 0.00016748 | 0.0 | 0.00 Modify | 0.43305 | 0.43305 | 0.43305 | 0.0 | 0.35 Other | | 0.0628 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3857 ave 3857 max 3857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127494 ave 127494 max 127494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127494 Ave neighs/atom = 63.747 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.437783363384, Press = 0.153404563733667 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -3655.6245 -3655.6245 -3724.9359 -3724.9359 268.24225 268.24225 41660.324 41660.324 440.62973 440.62973 86000 -3655.1264 -3655.1264 -3723.3347 -3723.3347 263.97299 263.97299 41817.081 41817.081 -150.89114 -150.89114 Loop time of 113.337 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.482 hours/ns, 8.823 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.28 | 112.28 | 112.28 | 0.0 | 99.07 Neigh | 0.5438 | 0.5438 | 0.5438 | 0.0 | 0.48 Comm | 0.099602 | 0.099602 | 0.099602 | 0.0 | 0.09 Output | 0.00020908 | 0.00020908 | 0.00020908 | 0.0 | 0.00 Modify | 0.35696 | 0.35696 | 0.35696 | 0.0 | 0.31 Other | | 0.05693 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127400 ave 127400 max 127400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127400 Ave neighs/atom = 63.7 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 273.421676525287, Press = 1.5240439603197 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -3655.1264 -3655.1264 -3723.3347 -3723.3347 263.97299 263.97299 41817.081 41817.081 -150.89114 -150.89114 87000 -3649.7092 -3649.7092 -3720.3261 -3720.3261 273.29477 273.29477 41881.447 41881.447 -54.373375 -54.373375 Loop time of 112.799 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.333 hours/ns, 8.865 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.77 | 111.77 | 111.77 | 0.0 | 99.08 Neigh | 0.51882 | 0.51882 | 0.51882 | 0.0 | 0.46 Comm | 0.098289 | 0.098289 | 0.098289 | 0.0 | 0.09 Output | 0.00016965 | 0.00016965 | 0.00016965 | 0.0 | 0.00 Modify | 0.35829 | 0.35829 | 0.35829 | 0.0 | 0.32 Other | | 0.05703 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127130 ave 127130 max 127130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127130 Ave neighs/atom = 63.565 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.430534609526, Press = 0.527562873998252 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -3649.7092 -3649.7092 -3720.3261 -3720.3261 273.29477 273.29477 41881.447 41881.447 -54.373375 -54.373375 88000 -3654.956 -3654.956 -3724.7972 -3724.7972 270.29231 270.29231 41738.26 41738.26 167.29952 167.29952 Loop time of 112.75 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.320 hours/ns, 8.869 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.72 | 111.72 | 111.72 | 0.0 | 99.08 Neigh | 0.51858 | 0.51858 | 0.51858 | 0.0 | 0.46 Comm | 0.09897 | 0.09897 | 0.09897 | 0.0 | 0.09 Output | 0.00017177 | 0.00017177 | 0.00017177 | 0.0 | 0.00 Modify | 0.35783 | 0.35783 | 0.35783 | 0.0 | 0.32 Other | | 0.05694 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3845 ave 3845 max 3845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127262 ave 127262 max 127262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127262 Ave neighs/atom = 63.631 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.45607342093, Press = 0.615966414082824 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -3654.956 -3654.956 -3724.7972 -3724.7972 270.29231 270.29231 41738.26 41738.26 167.29952 167.29952 89000 -3651.8771 -3651.8771 -3723.612 -3723.612 277.62176 277.62176 41914.491 41914.491 -197.14207 -197.14207 Loop time of 113.004 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.390 hours/ns, 8.849 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.97 | 111.97 | 111.97 | 0.0 | 99.09 Neigh | 0.51938 | 0.51938 | 0.51938 | 0.0 | 0.46 Comm | 0.099263 | 0.099263 | 0.099263 | 0.0 | 0.09 Output | 0.00016865 | 0.00016865 | 0.00016865 | 0.0 | 0.00 Modify | 0.3576 | 0.3576 | 0.3576 | 0.0 | 0.32 Other | | 0.05706 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126836 ave 126836 max 126836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126836 Ave neighs/atom = 63.418 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.453203512453, Press = 0.720724935229463 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -3651.8771 -3651.8771 -3723.612 -3723.612 277.62176 277.62176 41914.491 41914.491 -197.14207 -197.14207 90000 -3654.4531 -3654.4531 -3725.1957 -3725.1957 273.78103 273.78103 41830.786 41830.786 -39.898851 -39.898851 Loop time of 112.884 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.357 hours/ns, 8.859 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.88 | 111.88 | 111.88 | 0.0 | 99.11 Neigh | 0.49313 | 0.49313 | 0.49313 | 0.0 | 0.44 Comm | 0.098803 | 0.098803 | 0.098803 | 0.0 | 0.09 Output | 0.00016915 | 0.00016915 | 0.00016915 | 0.0 | 0.00 Modify | 0.35733 | 0.35733 | 0.35733 | 0.0 | 0.32 Other | | 0.05733 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126968 ave 126968 max 126968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126968 Ave neighs/atom = 63.484 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.451183126364, Press = 0.375015020172828 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -3654.4531 -3654.4531 -3725.1957 -3725.1957 273.78103 273.78103 41830.786 41830.786 -39.898851 -39.898851 91000 -3653.4765 -3653.4765 -3725.2773 -3725.2773 277.87634 277.87634 41611.051 41611.051 662.26948 662.26948 Loop time of 112.988 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.386 hours/ns, 8.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.96 | 111.96 | 111.96 | 0.0 | 99.09 Neigh | 0.51904 | 0.51904 | 0.51904 | 0.0 | 0.46 Comm | 0.098725 | 0.098725 | 0.098725 | 0.0 | 0.09 Output | 0.00016924 | 0.00016924 | 0.00016924 | 0.0 | 0.00 Modify | 0.35809 | 0.35809 | 0.35809 | 0.0 | 0.32 Other | | 0.0567 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127770 ave 127770 max 127770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127770 Ave neighs/atom = 63.885 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.463179250471, Press = 0.901964625403752 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -3653.4765 -3653.4765 -3725.2773 -3725.2773 277.87634 277.87634 41611.051 41611.051 662.26948 662.26948 92000 -3653.2982 -3653.2982 -3724.3779 -3724.3779 275.08581 275.08581 41973.827 41973.827 -511.44338 -511.44338 Loop time of 112.991 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.386 hours/ns, 8.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.96 | 111.96 | 111.96 | 0.0 | 99.09 Neigh | 0.51864 | 0.51864 | 0.51864 | 0.0 | 0.46 Comm | 0.099376 | 0.099376 | 0.099376 | 0.0 | 0.09 Output | 0.00016878 | 0.00016878 | 0.00016878 | 0.0 | 0.00 Modify | 0.35779 | 0.35779 | 0.35779 | 0.0 | 0.32 Other | | 0.05704 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126766 ave 126766 max 126766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126766 Ave neighs/atom = 63.383 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.454973463917, Press = 0.667477618835022 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -3653.2982 -3653.2982 -3724.3779 -3724.3779 275.08581 275.08581 41973.827 41973.827 -511.44338 -511.44338 93000 -3656.5353 -3656.5353 -3727.0013 -3727.0013 272.71079 272.71079 41651.992 41651.992 439.14483 439.14483 Loop time of 113.17 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.436 hours/ns, 8.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.14 | 112.14 | 112.14 | 0.0 | 99.09 Neigh | 0.52008 | 0.52008 | 0.52008 | 0.0 | 0.46 Comm | 0.098941 | 0.098941 | 0.098941 | 0.0 | 0.09 Output | 0.00016864 | 0.00016864 | 0.00016864 | 0.0 | 0.00 Modify | 0.35819 | 0.35819 | 0.35819 | 0.0 | 0.32 Other | | 0.0568 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3842 ave 3842 max 3842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127174 ave 127174 max 127174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127174 Ave neighs/atom = 63.587 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.456012552302, Press = 0.614170580731701 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -3656.5353 -3656.5353 -3727.0013 -3727.0013 272.71079 272.71079 41651.992 41651.992 439.14483 439.14483 94000 -3651.1612 -3651.1612 -3721.6659 -3721.6659 272.86047 272.86047 41871.783 41871.783 -114.98162 -114.98162 Loop time of 113.135 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.427 hours/ns, 8.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.1 | 112.1 | 112.1 | 0.0 | 99.09 Neigh | 0.51971 | 0.51971 | 0.51971 | 0.0 | 0.46 Comm | 0.098857 | 0.098857 | 0.098857 | 0.0 | 0.09 Output | 0.00021543 | 0.00021543 | 0.00021543 | 0.0 | 0.00 Modify | 0.35785 | 0.35785 | 0.35785 | 0.0 | 0.32 Other | | 0.05695 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127084 ave 127084 max 127084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127084 Ave neighs/atom = 63.542 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.473059784318, Press = 0.952227825611308 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -3651.1612 -3651.1612 -3721.6659 -3721.6659 272.86047 272.86047 41871.783 41871.783 -114.98162 -114.98162 95000 -3654.8845 -3654.8845 -3725.169 -3725.169 272.00847 272.00847 41831.829 41831.829 -131.20418 -131.20418 Loop time of 112.764 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.323 hours/ns, 8.868 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.73 | 111.73 | 111.73 | 0.0 | 99.08 Neigh | 0.51849 | 0.51849 | 0.51849 | 0.0 | 0.46 Comm | 0.098845 | 0.098845 | 0.098845 | 0.0 | 0.09 Output | 0.00016884 | 0.00016884 | 0.00016884 | 0.0 | 0.00 Modify | 0.35655 | 0.35655 | 0.35655 | 0.0 | 0.32 Other | | 0.05793 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3830 ave 3830 max 3830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127012 ave 127012 max 127012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127012 Ave neighs/atom = 63.506 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.481445489225, Press = 0.576641166714609 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -3654.8845 -3654.8845 -3725.169 -3725.169 272.00847 272.00847 41831.829 41831.829 -131.20418 -131.20418 96000 -3653.503 -3653.503 -3723.9693 -3723.9693 272.71176 272.71176 41746.228 41746.228 211.70359 211.70359 Loop time of 112.531 on 1 procs for 1000 steps with 2000 atoms Performance: 0.768 ns/day, 31.259 hours/ns, 8.886 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.5 | 111.5 | 111.5 | 0.0 | 99.08 Neigh | 0.51753 | 0.51753 | 0.51753 | 0.0 | 0.46 Comm | 0.098982 | 0.098982 | 0.098982 | 0.0 | 0.09 Output | 0.0001687 | 0.0001687 | 0.0001687 | 0.0 | 0.00 Modify | 0.35497 | 0.35497 | 0.35497 | 0.0 | 0.32 Other | | 0.05809 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127478 ave 127478 max 127478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127478 Ave neighs/atom = 63.739 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.495312788223, Press = 0.5065393800015 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -3653.503 -3653.503 -3723.9693 -3723.9693 272.71176 272.71176 41746.228 41746.228 211.70359 211.70359 97000 -3657.1403 -3657.1403 -3726.4939 -3726.4939 268.40573 268.40573 41810.751 41810.751 -82.675897 -82.675897 Loop time of 112.91 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.364 hours/ns, 8.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.9 | 111.9 | 111.9 | 0.0 | 99.11 Neigh | 0.49322 | 0.49322 | 0.49322 | 0.0 | 0.44 Comm | 0.098196 | 0.098196 | 0.098196 | 0.0 | 0.09 Output | 0.00017 | 0.00017 | 0.00017 | 0.0 | 0.00 Modify | 0.35682 | 0.35682 | 0.35682 | 0.0 | 0.32 Other | | 0.05763 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3850 ave 3850 max 3850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127178 ave 127178 max 127178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127178 Ave neighs/atom = 63.589 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.483091416784, Press = 0.773236595307775 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -3657.1403 -3657.1403 -3726.4939 -3726.4939 268.40573 268.40573 41810.751 41810.751 -82.675897 -82.675897 98000 -3653.767 -3653.767 -3723.9142 -3723.9142 271.47667 271.47667 41810.852 41810.852 17.82586 17.82586 Loop time of 113.261 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.461 hours/ns, 8.829 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.22 | 112.22 | 112.22 | 0.0 | 99.08 Neigh | 0.52125 | 0.52125 | 0.52125 | 0.0 | 0.46 Comm | 0.099768 | 0.099768 | 0.099768 | 0.0 | 0.09 Output | 0.00016915 | 0.00016915 | 0.00016915 | 0.0 | 0.00 Modify | 0.36235 | 0.36235 | 0.36235 | 0.0 | 0.32 Other | | 0.05766 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127262 ave 127262 max 127262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127262 Ave neighs/atom = 63.631 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.461507286236, Press = 0.422003669312825 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -3653.767 -3653.767 -3723.9142 -3723.9142 271.47667 271.47667 41810.852 41810.852 17.82586 17.82586 99000 -3661.1038 -3661.1038 -3728.3777 -3728.3777 260.35701 260.35701 41685.078 41685.078 228.28395 228.28395 Loop time of 123.544 on 1 procs for 1000 steps with 2000 atoms Performance: 0.699 ns/day, 34.318 hours/ns, 8.094 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.42 | 122.42 | 122.42 | 0.0 | 99.09 Neigh | 0.52811 | 0.52811 | 0.52811 | 0.0 | 0.43 Comm | 0.10893 | 0.10893 | 0.10893 | 0.0 | 0.09 Output | 0.00021523 | 0.00021523 | 0.00021523 | 0.0 | 0.00 Modify | 0.42543 | 0.42543 | 0.42543 | 0.0 | 0.34 Other | | 0.06127 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3874 ave 3874 max 3874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127090 ave 127090 max 127090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127090 Ave neighs/atom = 63.545 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.43412469485, Press = 0.84623998722569 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -3661.1038 -3661.1038 -3728.3777 -3728.3777 260.35701 260.35701 41685.078 41685.078 228.28395 228.28395 100000 -3652.8594 -3652.8594 -3724.1779 -3724.1779 276.01025 276.01025 42050.876 42050.876 -686.08511 -686.08511 Loop time of 122.173 on 1 procs for 1000 steps with 2000 atoms Performance: 0.707 ns/day, 33.937 hours/ns, 8.185 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.04 | 121.04 | 121.04 | 0.0 | 99.07 Neigh | 0.5438 | 0.5438 | 0.5438 | 0.0 | 0.45 Comm | 0.10694 | 0.10694 | 0.10694 | 0.0 | 0.09 Output | 0.00016886 | 0.00016886 | 0.00016886 | 0.0 | 0.00 Modify | 0.42096 | 0.42096 | 0.42096 | 0.0 | 0.34 Other | | 0.06236 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126622 ave 126622 max 126622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126622 Ave neighs/atom = 63.311 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.41447508309, Press = 0.541499787019055 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -3652.8594 -3652.8594 -3724.1779 -3724.1779 276.01025 276.01025 42050.876 42050.876 -686.08511 -686.08511 101000 -3656.0085 -3656.0085 -3724.5616 -3724.5616 265.30752 265.30752 41654.722 41654.722 457.14136 457.14136 Loop time of 126.824 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.229 hours/ns, 7.885 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.65 | 125.65 | 125.65 | 0.0 | 99.07 Neigh | 0.55715 | 0.55715 | 0.55715 | 0.0 | 0.44 Comm | 0.11037 | 0.11037 | 0.11037 | 0.0 | 0.09 Output | 0.00021908 | 0.00021908 | 0.00021908 | 0.0 | 0.00 Modify | 0.44263 | 0.44263 | 0.44263 | 0.0 | 0.35 Other | | 0.06427 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3873 ave 3873 max 3873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127232 ave 127232 max 127232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127232 Ave neighs/atom = 63.616 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.397881553569, Press = 0.301342415515459 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -3656.0085 -3656.0085 -3724.5616 -3724.5616 265.30752 265.30752 41654.722 41654.722 457.14136 457.14136 102000 -3655.0857 -3655.0857 -3725.4426 -3725.4426 272.28825 272.28825 41772.969 41772.969 81.432038 81.432038 Loop time of 127.134 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.315 hours/ns, 7.866 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.94 | 125.94 | 125.94 | 0.0 | 99.06 Neigh | 0.5584 | 0.5584 | 0.5584 | 0.0 | 0.44 Comm | 0.11285 | 0.11285 | 0.11285 | 0.0 | 0.09 Output | 0.0002088 | 0.0002088 | 0.0002088 | 0.0 | 0.00 Modify | 0.45684 | 0.45684 | 0.45684 | 0.0 | 0.36 Other | | 0.06571 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126892 ave 126892 max 126892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126892 Ave neighs/atom = 63.446 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.37132146144, Press = 0.806331719264651 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -3655.0857 -3655.0857 -3725.4426 -3725.4426 272.28825 272.28825 41772.969 41772.969 81.432038 81.432038 103000 -3656.4791 -3656.4791 -3726.6065 -3726.6065 271.40036 271.40036 41797.35 41797.35 -18.463749 -18.463749 Loop time of 126.77 on 1 procs for 1000 steps with 2000 atoms Performance: 0.682 ns/day, 35.214 hours/ns, 7.888 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.62 | 125.62 | 125.62 | 0.0 | 99.09 Neigh | 0.53362 | 0.53362 | 0.53362 | 0.0 | 0.42 Comm | 0.11135 | 0.11135 | 0.11135 | 0.0 | 0.09 Output | 0.0001704 | 0.0001704 | 0.0001704 | 0.0 | 0.00 Modify | 0.43951 | 0.43951 | 0.43951 | 0.0 | 0.35 Other | | 0.06422 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3833 ave 3833 max 3833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127072 ave 127072 max 127072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127072 Ave neighs/atom = 63.536 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.362258367067, Press = 0.470332063380897 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -3656.4791 -3656.4791 -3726.6065 -3726.6065 271.40036 271.40036 41797.35 41797.35 -18.463749 -18.463749 104000 -3653.4183 -3653.4183 -3724.1497 -3724.1497 273.7379 273.7379 41786.076 41786.076 66.00012 66.00012 Loop time of 126.944 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.262 hours/ns, 7.878 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.79 | 125.79 | 125.79 | 0.0 | 99.09 Neigh | 0.5348 | 0.5348 | 0.5348 | 0.0 | 0.42 Comm | 0.11149 | 0.11149 | 0.11149 | 0.0 | 0.09 Output | 0.00020617 | 0.00020617 | 0.00020617 | 0.0 | 0.00 Modify | 0.44622 | 0.44622 | 0.44622 | 0.0 | 0.35 Other | | 0.06454 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127216 ave 127216 max 127216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127216 Ave neighs/atom = 63.608 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.342538078894, Press = 0.67988017300001 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -3653.4183 -3653.4183 -3724.1497 -3724.1497 273.7379 273.7379 41786.076 41786.076 66.00012 66.00012 105000 -3656.6872 -3656.6872 -3726.9412 -3726.9412 271.89046 271.89046 41773.299 41773.299 -27.298307 -27.298307 Loop time of 126.614 on 1 procs for 1000 steps with 2000 atoms Performance: 0.682 ns/day, 35.170 hours/ns, 7.898 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.43 | 125.43 | 125.43 | 0.0 | 99.06 Neigh | 0.56429 | 0.56429 | 0.56429 | 0.0 | 0.45 Comm | 0.1111 | 0.1111 | 0.1111 | 0.0 | 0.09 Output | 0.00016934 | 0.00016934 | 0.00016934 | 0.0 | 0.00 Modify | 0.44506 | 0.44506 | 0.44506 | 0.0 | 0.35 Other | | 0.06431 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127020 ave 127020 max 127020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127020 Ave neighs/atom = 63.51 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.344528423876, Press = 0.545398389387757 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -3656.6872 -3656.6872 -3726.9412 -3726.9412 271.89046 271.89046 41773.299 41773.299 -27.298307 -27.298307 106000 -3653.7675 -3653.7675 -3724.4425 -3724.4425 273.51945 273.51945 41767.813 41767.813 96.914239 96.914239 Loop time of 125.409 on 1 procs for 1000 steps with 2000 atoms Performance: 0.689 ns/day, 34.836 hours/ns, 7.974 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.25 | 124.25 | 124.25 | 0.0 | 99.08 Neigh | 0.53901 | 0.53901 | 0.53901 | 0.0 | 0.43 Comm | 0.11111 | 0.11111 | 0.11111 | 0.0 | 0.09 Output | 0.00016949 | 0.00016949 | 0.00016949 | 0.0 | 0.00 Modify | 0.44126 | 0.44126 | 0.44126 | 0.0 | 0.35 Other | | 0.06376 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3844 ave 3844 max 3844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127182 ave 127182 max 127182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127182 Ave neighs/atom = 63.591 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.352297867375, Press = 0.496597070327166 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -3653.7675 -3653.7675 -3724.4425 -3724.4425 273.51945 273.51945 41767.813 41767.813 96.914239 96.914239 107000 -3652.5334 -3652.5334 -3724.7278 -3724.7278 279.39965 279.39965 41816.161 41816.161 79.641336 79.641336 Loop time of 112.555 on 1 procs for 1000 steps with 2000 atoms Performance: 0.768 ns/day, 31.265 hours/ns, 8.885 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.55 | 111.55 | 111.55 | 0.0 | 99.11 Neigh | 0.49336 | 0.49336 | 0.49336 | 0.0 | 0.44 Comm | 0.09821 | 0.09821 | 0.09821 | 0.0 | 0.09 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.35603 | 0.35603 | 0.35603 | 0.0 | 0.32 Other | | 0.05791 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127142 ave 127142 max 127142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127142 Ave neighs/atom = 63.571 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.35029095846, Press = 0.557285041712587 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -3652.5334 -3652.5334 -3724.7278 -3724.7278 279.39965 279.39965 41816.161 41816.161 79.641336 79.641336 108000 -3655.2518 -3655.2518 -3725.781 -3725.781 272.95518 272.95518 41787.55 41787.55 102.37213 102.37213 Loop time of 123.375 on 1 procs for 1000 steps with 2000 atoms Performance: 0.700 ns/day, 34.271 hours/ns, 8.105 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.25 | 122.25 | 122.25 | 0.0 | 99.09 Neigh | 0.53143 | 0.53143 | 0.53143 | 0.0 | 0.43 Comm | 0.10757 | 0.10757 | 0.10757 | 0.0 | 0.09 Output | 0.00026455 | 0.00026455 | 0.00026455 | 0.0 | 0.00 Modify | 0.4263 | 0.4263 | 0.4263 | 0.0 | 0.35 Other | | 0.06253 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126788 ave 126788 max 126788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126788 Ave neighs/atom = 63.394 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.366513766814, Press = 0.249561771622072 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -3655.2518 -3655.2518 -3725.781 -3725.781 272.95518 272.95518 41787.55 41787.55 102.37213 102.37213 109000 -3653.6772 -3653.6772 -3724.3048 -3724.3048 273.33601 273.33601 41646.717 41646.717 573.32822 573.32822 Loop time of 126.965 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.268 hours/ns, 7.876 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.78 | 125.78 | 125.78 | 0.0 | 99.07 Neigh | 0.55851 | 0.55851 | 0.55851 | 0.0 | 0.44 Comm | 0.1126 | 0.1126 | 0.1126 | 0.0 | 0.09 Output | 0.00020512 | 0.00020512 | 0.00020512 | 0.0 | 0.00 Modify | 0.44979 | 0.44979 | 0.44979 | 0.0 | 0.35 Other | | 0.06399 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3845 ave 3845 max 3845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127274 ave 127274 max 127274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127274 Ave neighs/atom = 63.637 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.37833343085, Press = 0.715495879801662 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -3653.6772 -3653.6772 -3724.3048 -3724.3048 273.33601 273.33601 41646.717 41646.717 573.32822 573.32822 110000 -3655.378 -3655.378 -3723.8571 -3723.8571 265.02126 265.02126 41970.221 41970.221 -563.0832 -563.0832 Loop time of 113.686 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.579 hours/ns, 8.796 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.63 | 112.63 | 112.63 | 0.0 | 99.07 Neigh | 0.5318 | 0.5318 | 0.5318 | 0.0 | 0.47 Comm | 0.099932 | 0.099932 | 0.099932 | 0.0 | 0.09 Output | 0.00022755 | 0.00022755 | 0.00022755 | 0.0 | 0.00 Modify | 0.36428 | 0.36428 | 0.36428 | 0.0 | 0.32 Other | | 0.05936 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126780 ave 126780 max 126780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126780 Ave neighs/atom = 63.39 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.390620154604, Press = 0.574323650655443 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -3655.378 -3655.378 -3723.8571 -3723.8571 265.02126 265.02126 41970.221 41970.221 -563.0832 -563.0832 111000 -3652.585 -3652.585 -3724.0629 -3724.0629 276.62678 276.62678 41806.767 41806.767 75.139026 75.139026 Loop time of 113.466 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.518 hours/ns, 8.813 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.45 | 112.45 | 112.45 | 0.0 | 99.11 Neigh | 0.4942 | 0.4942 | 0.4942 | 0.0 | 0.44 Comm | 0.09929 | 0.09929 | 0.09929 | 0.0 | 0.09 Output | 0.00016828 | 0.00016828 | 0.00016828 | 0.0 | 0.00 Modify | 0.3602 | 0.3602 | 0.3602 | 0.0 | 0.32 Other | | 0.05742 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3848 ave 3848 max 3848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127124 ave 127124 max 127124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127124 Ave neighs/atom = 63.562 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.382966495223, Press = 0.258975458537176 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -3652.585 -3652.585 -3724.0629 -3724.0629 276.62678 276.62678 41806.767 41806.767 75.139026 75.139026 112000 -3656.7919 -3656.7919 -3726.4687 -3726.4687 269.65632 269.65632 41768.264 41768.264 126.74793 126.74793 Loop time of 113.027 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.396 hours/ns, 8.847 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112 | 112 | 112 | 0.0 | 99.09 Neigh | 0.51776 | 0.51776 | 0.51776 | 0.0 | 0.46 Comm | 0.098648 | 0.098648 | 0.098648 | 0.0 | 0.09 Output | 0.0001704 | 0.0001704 | 0.0001704 | 0.0 | 0.00 Modify | 0.35712 | 0.35712 | 0.35712 | 0.0 | 0.32 Other | | 0.05657 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127174 ave 127174 max 127174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127174 Ave neighs/atom = 63.587 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.370679871442, Press = 0.549390873421909 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -3656.7919 -3656.7919 -3726.4687 -3726.4687 269.65632 269.65632 41768.264 41768.264 126.74793 126.74793 113000 -3653.3354 -3653.3354 -3724.5307 -3724.5307 275.53345 275.53345 41861.222 41861.222 -205.07359 -205.07359 Loop time of 126.861 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.239 hours/ns, 7.883 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.7 | 125.7 | 125.7 | 0.0 | 99.08 Neigh | 0.53431 | 0.53431 | 0.53431 | 0.0 | 0.42 Comm | 0.113 | 0.113 | 0.113 | 0.0 | 0.09 Output | 0.0001691 | 0.0001691 | 0.0001691 | 0.0 | 0.00 Modify | 0.45002 | 0.45002 | 0.45002 | 0.0 | 0.35 Other | | 0.06345 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126900 ave 126900 max 126900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126900 Ave neighs/atom = 63.45 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.372006998553, Press = 0.407145444703348 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -3653.3354 -3653.3354 -3724.5307 -3724.5307 275.53345 275.53345 41861.222 41861.222 -205.07359 -205.07359 114000 -3656.6856 -3656.6856 -3724.13 -3724.13 261.01677 261.01677 41796.051 41796.051 -81.11019 -81.11019 Loop time of 120.613 on 1 procs for 1000 steps with 2000 atoms Performance: 0.716 ns/day, 33.504 hours/ns, 8.291 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.51 | 119.51 | 119.51 | 0.0 | 99.08 Neigh | 0.52607 | 0.52607 | 0.52607 | 0.0 | 0.44 Comm | 0.10672 | 0.10672 | 0.10672 | 0.0 | 0.09 Output | 0.00016875 | 0.00016875 | 0.00016875 | 0.0 | 0.00 Modify | 0.41372 | 0.41372 | 0.41372 | 0.0 | 0.34 Other | | 0.06079 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127008 ave 127008 max 127008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127008 Ave neighs/atom = 63.504 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.350647530539, Press = 0.416940062762876 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -3656.6856 -3656.6856 -3724.13 -3724.13 261.01677 261.01677 41796.051 41796.051 -81.11019 -81.11019 115000 -3656.305 -3656.305 -3726.7984 -3726.7984 272.8168 272.8168 41693.41 41693.41 321.5491 321.5491 Loop time of 114.001 on 1 procs for 1000 steps with 2000 atoms Performance: 0.758 ns/day, 31.667 hours/ns, 8.772 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.98 | 112.98 | 112.98 | 0.0 | 99.10 Neigh | 0.49903 | 0.49903 | 0.49903 | 0.0 | 0.44 Comm | 0.099402 | 0.099402 | 0.099402 | 0.0 | 0.09 Output | 0.00017074 | 0.00017074 | 0.00017074 | 0.0 | 0.00 Modify | 0.3663 | 0.3663 | 0.3663 | 0.0 | 0.32 Other | | 0.05763 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3823 ave 3823 max 3823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127288 ave 127288 max 127288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127288 Ave neighs/atom = 63.644 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.344251807942, Press = 0.41411843412483 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -3656.305 -3656.305 -3726.7984 -3726.7984 272.8168 272.8168 41693.41 41693.41 321.5491 321.5491 116000 -3649.5021 -3649.5021 -3722.1555 -3722.1555 281.17654 281.17654 41859.837 41859.837 -10.880847 -10.880847 Loop time of 112.712 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.309 hours/ns, 8.872 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.71 | 111.71 | 111.71 | 0.0 | 99.11 Neigh | 0.49322 | 0.49322 | 0.49322 | 0.0 | 0.44 Comm | 0.098086 | 0.098086 | 0.098086 | 0.0 | 0.09 Output | 0.00016924 | 0.00016924 | 0.00016924 | 0.0 | 0.00 Modify | 0.35703 | 0.35703 | 0.35703 | 0.0 | 0.32 Other | | 0.05784 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127424 ave 127424 max 127424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127424 Ave neighs/atom = 63.712 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.354444504316, Press = 0.582111406878821 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -3649.5021 -3649.5021 -3722.1555 -3722.1555 281.17654 281.17654 41859.837 41859.837 -10.880847 -10.880847 117000 -3653.2526 -3653.2526 -3723.2353 -3723.2353 270.84015 270.84015 41997.592 41997.592 -607.66783 -607.66783 Loop time of 112.639 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.289 hours/ns, 8.878 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.6 | 111.6 | 111.6 | 0.0 | 99.08 Neigh | 0.5195 | 0.5195 | 0.5195 | 0.0 | 0.46 Comm | 0.098917 | 0.098917 | 0.098917 | 0.0 | 0.09 Output | 0.00016971 | 0.00016971 | 0.00016971 | 0.0 | 0.00 Modify | 0.35873 | 0.35873 | 0.35873 | 0.0 | 0.32 Other | | 0.05825 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126752 ave 126752 max 126752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126752 Ave neighs/atom = 63.376 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.359478198305, Press = 0.00532857843057261 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -3653.2526 -3653.2526 -3723.2353 -3723.2353 270.84015 270.84015 41997.592 41997.592 -607.66783 -607.66783 118000 -3650.8646 -3650.8646 -3724.2087 -3724.2087 283.84934 283.84934 41648.5 41648.5 644.6599 644.6599 Loop time of 123.394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.700 ns/day, 34.276 hours/ns, 8.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.26 | 122.26 | 122.26 | 0.0 | 99.08 Neigh | 0.54103 | 0.54103 | 0.54103 | 0.0 | 0.44 Comm | 0.10909 | 0.10909 | 0.10909 | 0.0 | 0.09 Output | 0.00016968 | 0.00016968 | 0.00016968 | 0.0 | 0.00 Modify | 0.42613 | 0.42613 | 0.42613 | 0.0 | 0.35 Other | | 0.06222 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3850 ave 3850 max 3850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127414 ave 127414 max 127414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127414 Ave neighs/atom = 63.707 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.353964630785, Press = 0.585991375496655 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -3650.8646 -3650.8646 -3724.2087 -3724.2087 283.84934 283.84934 41648.5 41648.5 644.6599 644.6599 119000 -3655.3107 -3655.3107 -3726.0808 -3726.0808 273.88733 273.88733 41863.88 41863.88 -262.96972 -262.96972 Loop time of 121.359 on 1 procs for 1000 steps with 2000 atoms Performance: 0.712 ns/day, 33.711 hours/ns, 8.240 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.22 | 120.22 | 120.22 | 0.0 | 99.06 Neigh | 0.55793 | 0.55793 | 0.55793 | 0.0 | 0.46 Comm | 0.10792 | 0.10792 | 0.10792 | 0.0 | 0.09 Output | 0.00017098 | 0.00017098 | 0.00017098 | 0.0 | 0.00 Modify | 0.41151 | 0.41151 | 0.41151 | 0.0 | 0.34 Other | | 0.06159 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126822 ave 126822 max 126822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126822 Ave neighs/atom = 63.411 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.365271330828, Press = 0.556535101482533 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -3655.3107 -3655.3107 -3726.0808 -3726.0808 273.88733 273.88733 41863.88 41863.88 -262.96972 -262.96972 120000 -3651.8638 -3651.8638 -3723.5356 -3723.5356 277.37728 277.37728 41819.737 41819.737 29.376686 29.376686 Loop time of 120.631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.716 ns/day, 33.509 hours/ns, 8.290 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.53 | 119.53 | 119.53 | 0.0 | 99.08 Neigh | 0.52852 | 0.52852 | 0.52852 | 0.0 | 0.44 Comm | 0.10552 | 0.10552 | 0.10552 | 0.0 | 0.09 Output | 0.00020396 | 0.00020396 | 0.00020396 | 0.0 | 0.00 Modify | 0.40848 | 0.40848 | 0.40848 | 0.0 | 0.34 Other | | 0.06153 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127136 ave 127136 max 127136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127136 Ave neighs/atom = 63.568 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.382071342915, Press = 0.4341726451164 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -3651.8638 -3651.8638 -3723.5356 -3723.5356 277.37728 277.37728 41819.737 41819.737 29.376686 29.376686 121000 -3656.1718 -3656.1718 -3725.7301 -3725.7301 269.19794 269.19794 41817.762 41817.762 -129.85477 -129.85477 Loop time of 116.673 on 1 procs for 1000 steps with 2000 atoms Performance: 0.741 ns/day, 32.409 hours/ns, 8.571 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.61 | 115.61 | 115.61 | 0.0 | 99.09 Neigh | 0.50908 | 0.50908 | 0.50908 | 0.0 | 0.44 Comm | 0.10381 | 0.10381 | 0.10381 | 0.0 | 0.09 Output | 0.0001677 | 0.0001677 | 0.0001677 | 0.0 | 0.00 Modify | 0.38933 | 0.38933 | 0.38933 | 0.0 | 0.33 Other | | 0.06066 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3810 ave 3810 max 3810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126910 ave 126910 max 126910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126910 Ave neighs/atom = 63.455 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.384418942547, Press = 0.408212464134074 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -3656.1718 -3656.1718 -3725.7301 -3725.7301 269.19794 269.19794 41817.762 41817.762 -129.85477 -129.85477 122000 -3656.3036 -3656.3036 -3725.1588 -3725.1588 266.47653 266.47653 41605.141 41605.141 623.35769 623.35769 Loop time of 122.535 on 1 procs for 1000 steps with 2000 atoms Performance: 0.705 ns/day, 34.038 hours/ns, 8.161 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.4 | 121.4 | 121.4 | 0.0 | 99.07 Neigh | 0.54288 | 0.54288 | 0.54288 | 0.0 | 0.44 Comm | 0.10819 | 0.10819 | 0.10819 | 0.0 | 0.09 Output | 0.00016778 | 0.00016778 | 0.00016778 | 0.0 | 0.00 Modify | 0.42145 | 0.42145 | 0.42145 | 0.0 | 0.34 Other | | 0.06198 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127308 ave 127308 max 127308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127308 Ave neighs/atom = 63.654 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.362801438014, Press = 0.393837707481514 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -3656.3036 -3656.3036 -3725.1588 -3725.1588 266.47653 266.47653 41605.141 41605.141 623.35769 623.35769 123000 -3654.5658 -3654.5658 -3724.7037 -3724.7037 271.44103 271.44103 41903.573 41903.573 -318.89749 -318.89749 Loop time of 114.391 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.775 hours/ns, 8.742 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.34 | 113.34 | 113.34 | 0.0 | 99.08 Neigh | 0.52395 | 0.52395 | 0.52395 | 0.0 | 0.46 Comm | 0.10021 | 0.10021 | 0.10021 | 0.0 | 0.09 Output | 0.00020654 | 0.00020654 | 0.00020654 | 0.0 | 0.00 Modify | 0.36818 | 0.36818 | 0.36818 | 0.0 | 0.32 Other | | 0.05937 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127006 ave 127006 max 127006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127006 Ave neighs/atom = 63.503 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.360140541624, Press = 0.664890165457477 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -3654.5658 -3654.5658 -3724.7037 -3724.7037 271.44103 271.44103 41903.573 41903.573 -318.89749 -318.89749 124000 -3652.665 -3652.665 -3724.6271 -3724.6271 278.501 278.501 41890.047 41890.047 -303.54628 -303.54628 Loop time of 124.84 on 1 procs for 1000 steps with 2000 atoms Performance: 0.692 ns/day, 34.678 hours/ns, 8.010 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.7 | 123.7 | 123.7 | 0.0 | 99.08 Neigh | 0.52896 | 0.52896 | 0.52896 | 0.0 | 0.42 Comm | 0.11142 | 0.11142 | 0.11142 | 0.0 | 0.09 Output | 0.00043694 | 0.00043694 | 0.00043694 | 0.0 | 0.00 Modify | 0.43978 | 0.43978 | 0.43978 | 0.0 | 0.35 Other | | 0.06328 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126836 ave 126836 max 126836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126836 Ave neighs/atom = 63.418 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.356028710786, Press = 0.105062846819012 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -3652.665 -3652.665 -3724.6271 -3724.6271 278.501 278.501 41890.047 41890.047 -303.54628 -303.54628 125000 -3651.9665 -3651.9665 -3725.3874 -3725.3874 284.14683 284.14683 41700.181 41700.181 308.16499 308.16499 Loop time of 116.148 on 1 procs for 1000 steps with 2000 atoms Performance: 0.744 ns/day, 32.263 hours/ns, 8.610 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.11 | 115.11 | 115.11 | 0.0 | 99.11 Neigh | 0.49912 | 0.49912 | 0.49912 | 0.0 | 0.43 Comm | 0.1011 | 0.1011 | 0.1011 | 0.0 | 0.09 Output | 0.00016929 | 0.00016929 | 0.00016929 | 0.0 | 0.00 Modify | 0.37683 | 0.37683 | 0.37683 | 0.0 | 0.32 Other | | 0.06044 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127310 ave 127310 max 127310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127310 Ave neighs/atom = 63.655 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.354328594365, Press = 0.524422474301612 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -3651.9665 -3651.9665 -3725.3874 -3725.3874 284.14683 284.14683 41700.181 41700.181 308.16499 308.16499 126000 -3655.5112 -3655.5112 -3726.0907 -3726.0907 273.15 273.15 41856.93 41856.93 -140.21481 -140.21481 Loop time of 120.099 on 1 procs for 1000 steps with 2000 atoms Performance: 0.719 ns/day, 33.361 hours/ns, 8.326 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.01 | 119.01 | 119.01 | 0.0 | 99.10 Neigh | 0.51949 | 0.51949 | 0.51949 | 0.0 | 0.43 Comm | 0.10484 | 0.10484 | 0.10484 | 0.0 | 0.09 Output | 0.00020207 | 0.00020207 | 0.00020207 | 0.0 | 0.00 Modify | 0.39906 | 0.39906 | 0.39906 | 0.0 | 0.33 Other | | 0.0609 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126874 ave 126874 max 126874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126874 Ave neighs/atom = 63.437 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.357843057014, Press = 0.528257867020359 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -3655.5112 -3655.5112 -3726.0907 -3726.0907 273.15 273.15 41856.93 41856.93 -140.21481 -140.21481 127000 -3653.5232 -3653.5232 -3724.9554 -3724.9554 276.44987 276.44987 41778.9 41778.9 111.86822 111.86822 Loop time of 112.791 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.331 hours/ns, 8.866 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.75 | 111.75 | 111.75 | 0.0 | 99.08 Neigh | 0.52056 | 0.52056 | 0.52056 | 0.0 | 0.46 Comm | 0.099939 | 0.099939 | 0.099939 | 0.0 | 0.09 Output | 0.00016934 | 0.00016934 | 0.00016934 | 0.0 | 0.00 Modify | 0.35947 | 0.35947 | 0.35947 | 0.0 | 0.32 Other | | 0.05932 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127324 ave 127324 max 127324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127324 Ave neighs/atom = 63.662 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.379767886932, Press = 0.224125334241259 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -3653.5232 -3653.5232 -3724.9554 -3724.9554 276.44987 276.44987 41778.9 41778.9 111.86822 111.86822 128000 -3653.111 -3653.111 -3724.7224 -3724.7224 277.14337 277.14337 41842.465 41842.465 -39.464129 -39.464129 Loop time of 122.097 on 1 procs for 1000 steps with 2000 atoms Performance: 0.708 ns/day, 33.916 hours/ns, 8.190 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.99 | 120.99 | 120.99 | 0.0 | 99.10 Neigh | 0.51909 | 0.51909 | 0.51909 | 0.0 | 0.43 Comm | 0.10678 | 0.10678 | 0.10678 | 0.0 | 0.09 Output | 0.0001819 | 0.0001819 | 0.0001819 | 0.0 | 0.00 Modify | 0.41572 | 0.41572 | 0.41572 | 0.0 | 0.34 Other | | 0.06205 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3834 ave 3834 max 3834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127194 ave 127194 max 127194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127194 Ave neighs/atom = 63.597 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.381651019945, Press = 0.685420028341599 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -3653.111 -3653.111 -3724.7224 -3724.7224 277.14337 277.14337 41842.465 41842.465 -39.464129 -39.464129 129000 -3656.0134 -3656.0134 -3726.0651 -3726.0651 271.10724 271.10724 41963.076 41963.076 -593.86553 -593.86553 Loop time of 124.2 on 1 procs for 1000 steps with 2000 atoms Performance: 0.696 ns/day, 34.500 hours/ns, 8.052 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.01 | 123.01 | 123.01 | 0.0 | 99.05 Neigh | 0.58287 | 0.58287 | 0.58287 | 0.0 | 0.47 Comm | 0.11011 | 0.11011 | 0.11011 | 0.0 | 0.09 Output | 0.00016893 | 0.00016893 | 0.00016893 | 0.0 | 0.00 Modify | 0.42983 | 0.42983 | 0.42983 | 0.0 | 0.35 Other | | 0.06265 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126622 ave 126622 max 126622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126622 Ave neighs/atom = 63.311 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 273.377545205453, Press = 0.24000860356439 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -3656.0134 -3656.0134 -3726.0651 -3726.0651 271.10724 271.10724 41963.076 41963.076 -593.86553 -593.86553 130000 -3654.5046 -3654.5046 -3724.8704 -3724.8704 272.32285 272.32285 41551.689 41551.689 825.69834 825.69834 Loop time of 114.455 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.793 hours/ns, 8.737 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.43 | 113.43 | 113.43 | 0.0 | 99.11 Neigh | 0.49441 | 0.49441 | 0.49441 | 0.0 | 0.43 Comm | 0.10125 | 0.10125 | 0.10125 | 0.0 | 0.09 Output | 0.00020764 | 0.00020764 | 0.00020764 | 0.0 | 0.00 Modify | 0.36803 | 0.36803 | 0.36803 | 0.0 | 0.32 Other | | 0.05925 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3844 ave 3844 max 3844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127410 ave 127410 max 127410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127410 Ave neighs/atom = 63.705 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.39676588828, Press = 0.343902285813053 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -3654.5046 -3654.5046 -3724.8704 -3724.8704 272.32285 272.32285 41551.689 41551.689 825.69834 825.69834 131000 -3655.6255 -3655.6255 -3726.762 -3726.762 275.30568 275.30568 41876.937 41876.937 -226.04944 -226.04944 Loop time of 113.011 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.392 hours/ns, 8.849 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.97 | 111.97 | 111.97 | 0.0 | 99.08 Neigh | 0.51925 | 0.51925 | 0.51925 | 0.0 | 0.46 Comm | 0.099869 | 0.099869 | 0.099869 | 0.0 | 0.09 Output | 0.00016896 | 0.00016896 | 0.00016896 | 0.0 | 0.00 Modify | 0.36134 | 0.36134 | 0.36134 | 0.0 | 0.32 Other | | 0.05847 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805 ave 3805 max 3805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126796 ave 126796 max 126796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126796 Ave neighs/atom = 63.398 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.396612385882, Press = 0.488111470582657 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -3655.6255 -3655.6255 -3726.762 -3726.762 275.30568 275.30568 41876.937 41876.937 -226.04944 -226.04944 132000 -3652.5809 -3652.5809 -3724.5039 -3724.5039 278.34963 278.34963 41810.115 41810.115 136.27076 136.27076 Loop time of 112.779 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.327 hours/ns, 8.867 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.77 | 111.77 | 111.77 | 0.0 | 99.10 Neigh | 0.49383 | 0.49383 | 0.49383 | 0.0 | 0.44 Comm | 0.098752 | 0.098752 | 0.098752 | 0.0 | 0.09 Output | 0.00016947 | 0.00016947 | 0.00016947 | 0.0 | 0.00 Modify | 0.35899 | 0.35899 | 0.35899 | 0.0 | 0.32 Other | | 0.05796 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126900 ave 126900 max 126900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126900 Ave neighs/atom = 63.45 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.404065081337, Press = 0.270136506190277 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -3652.5809 -3652.5809 -3724.5039 -3724.5039 278.34963 278.34963 41810.115 41810.115 136.27076 136.27076 133000 -3656.4595 -3656.4595 -3725.3758 -3725.3758 266.71322 266.71322 41706.073 41706.073 316.38432 316.38432 Loop time of 112.86 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.350 hours/ns, 8.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.85 | 111.85 | 111.85 | 0.0 | 99.11 Neigh | 0.49336 | 0.49336 | 0.49336 | 0.0 | 0.44 Comm | 0.098991 | 0.098991 | 0.098991 | 0.0 | 0.09 Output | 0.00016821 | 0.00016821 | 0.00016821 | 0.0 | 0.00 Modify | 0.35854 | 0.35854 | 0.35854 | 0.0 | 0.32 Other | | 0.05804 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127380 ave 127380 max 127380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127380 Ave neighs/atom = 63.69 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.400558967988, Press = 0.676186428889004 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -3656.4595 -3656.4595 -3725.3758 -3725.3758 266.71322 266.71322 41706.073 41706.073 316.38432 316.38432 134000 -3653.5895 -3653.5895 -3725.1583 -3725.1583 276.97834 276.97834 41980.531 41980.531 -552.06284 -552.06284 Loop time of 112.886 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.357 hours/ns, 8.858 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.87 | 111.87 | 111.87 | 0.0 | 99.10 Neigh | 0.49383 | 0.49383 | 0.49383 | 0.0 | 0.44 Comm | 0.098518 | 0.098518 | 0.098518 | 0.0 | 0.09 Output | 0.00022071 | 0.00022071 | 0.00022071 | 0.0 | 0.00 Modify | 0.36029 | 0.36029 | 0.36029 | 0.0 | 0.32 Other | | 0.05858 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126668 ave 126668 max 126668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126668 Ave neighs/atom = 63.334 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.407545190859, Press = 0.290302325358428 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -3653.5895 -3653.5895 -3725.1583 -3725.1583 276.97834 276.97834 41980.531 41980.531 -552.06284 -552.06284 135000 -3654.6502 -3654.6502 -3724.859 -3724.859 271.7153 271.7153 41681.765 41681.765 418.98788 418.98788 Loop time of 112.994 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.387 hours/ns, 8.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.98 | 111.98 | 111.98 | 0.0 | 99.11 Neigh | 0.49393 | 0.49393 | 0.49393 | 0.0 | 0.44 Comm | 0.098715 | 0.098715 | 0.098715 | 0.0 | 0.09 Output | 0.00016755 | 0.00016755 | 0.00016755 | 0.0 | 0.00 Modify | 0.35872 | 0.35872 | 0.35872 | 0.0 | 0.32 Other | | 0.05913 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3886 ave 3886 max 3886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127156 ave 127156 max 127156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127156 Ave neighs/atom = 63.578 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.396545003032, Press = 0.270418133784201 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -3654.6502 -3654.6502 -3724.859 -3724.859 271.7153 271.7153 41681.765 41681.765 418.98788 418.98788 136000 -3653.5818 -3653.5818 -3726.3064 -3726.3064 281.45189 281.45189 41925.913 41925.913 -364.92792 -364.92792 Loop time of 112.908 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.363 hours/ns, 8.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.87 | 111.87 | 111.87 | 0.0 | 99.08 Neigh | 0.51765 | 0.51765 | 0.51765 | 0.0 | 0.46 Comm | 0.099316 | 0.099316 | 0.099316 | 0.0 | 0.09 Output | 0.00016976 | 0.00016976 | 0.00016976 | 0.0 | 0.00 Modify | 0.35844 | 0.35844 | 0.35844 | 0.0 | 0.32 Other | | 0.05804 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127230 ave 127230 max 127230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127230 Ave neighs/atom = 63.615 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.400660307933, Press = 0.682525158990635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -3653.5818 -3653.5818 -3726.3064 -3726.3064 281.45189 281.45189 41925.913 41925.913 -364.92792 -364.92792 137000 -3657.9825 -3657.9825 -3726.412 -3726.412 264.82924 264.82924 41749.736 41749.736 15.998134 15.998134 Loop time of 112.652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.292 hours/ns, 8.877 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.61 | 111.61 | 111.61 | 0.0 | 99.07 Neigh | 0.52984 | 0.52984 | 0.52984 | 0.0 | 0.47 Comm | 0.099023 | 0.099023 | 0.099023 | 0.0 | 0.09 Output | 0.00016853 | 0.00016853 | 0.00016853 | 0.0 | 0.00 Modify | 0.35643 | 0.35643 | 0.35643 | 0.0 | 0.32 Other | | 0.05783 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127068 ave 127068 max 127068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127068 Ave neighs/atom = 63.534 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.388718362957, Press = -0.0222823334768567 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -3657.9825 -3657.9825 -3726.412 -3726.412 264.82924 264.82924 41749.736 41749.736 15.998134 15.998134 138000 -3652.7784 -3652.7784 -3722.6671 -3722.6671 270.47632 270.47632 41796.046 41796.046 66.088093 66.088093 Loop time of 112.975 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.382 hours/ns, 8.852 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.95 | 111.95 | 111.95 | 0.0 | 99.09 Neigh | 0.51582 | 0.51582 | 0.51582 | 0.0 | 0.46 Comm | 0.097463 | 0.097463 | 0.097463 | 0.0 | 0.09 Output | 0.00020483 | 0.00020483 | 0.00020483 | 0.0 | 0.00 Modify | 0.35653 | 0.35653 | 0.35653 | 0.0 | 0.32 Other | | 0.05811 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3830 ave 3830 max 3830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127140 ave 127140 max 127140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127140 Ave neighs/atom = 63.57 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.38642568652, Press = 0.593193778672522 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -3652.7784 -3652.7784 -3722.6671 -3722.6671 270.47632 270.47632 41796.046 41796.046 66.088093 66.088093 139000 -3655.4868 -3655.4868 -3724.4643 -3724.4643 266.94994 266.94994 41832.402 41832.402 -51.494533 -51.494533 Loop time of 124.836 on 1 procs for 1000 steps with 2000 atoms Performance: 0.692 ns/day, 34.677 hours/ns, 8.011 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.71 | 123.71 | 123.71 | 0.0 | 99.10 Neigh | 0.52688 | 0.52688 | 0.52688 | 0.0 | 0.42 Comm | 0.10887 | 0.10887 | 0.10887 | 0.0 | 0.09 Output | 0.00021395 | 0.00021395 | 0.00021395 | 0.0 | 0.00 Modify | 0.42513 | 0.42513 | 0.42513 | 0.0 | 0.34 Other | | 0.06233 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3824 ave 3824 max 3824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127030 ave 127030 max 127030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127030 Ave neighs/atom = 63.515 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.386780360563, Press = 0.242686343626077 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -3655.4868 -3655.4868 -3724.4643 -3724.4643 266.94994 266.94994 41832.402 41832.402 -51.494533 -51.494533 140000 -3653.8818 -3653.8818 -3724.6308 -3724.6308 273.80609 273.80609 41750.079 41750.079 147.36169 147.36169 Loop time of 126.925 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.257 hours/ns, 7.879 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.74 | 125.74 | 125.74 | 0.0 | 99.07 Neigh | 0.56308 | 0.56308 | 0.56308 | 0.0 | 0.44 Comm | 0.11162 | 0.11162 | 0.11162 | 0.0 | 0.09 Output | 0.00025647 | 0.00025647 | 0.00025647 | 0.0 | 0.00 Modify | 0.4457 | 0.4457 | 0.4457 | 0.0 | 0.35 Other | | 0.06362 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3861 ave 3861 max 3861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127226 ave 127226 max 127226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127226 Ave neighs/atom = 63.613 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.388936617792, Press = 0.502756316817836 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -3653.8818 -3653.8818 -3724.6308 -3724.6308 273.80609 273.80609 41750.079 41750.079 147.36169 147.36169 141000 -3653.3834 -3653.3834 -3724.1677 -3724.1677 273.94262 273.94262 41939.224 41939.224 -397.3939 -397.3939 Loop time of 126.811 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.225 hours/ns, 7.886 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.63 | 125.63 | 125.63 | 0.0 | 99.07 Neigh | 0.53746 | 0.53746 | 0.53746 | 0.0 | 0.42 Comm | 0.11451 | 0.11451 | 0.11451 | 0.0 | 0.09 Output | 0.00016985 | 0.00016985 | 0.00016985 | 0.0 | 0.00 Modify | 0.46009 | 0.46009 | 0.46009 | 0.0 | 0.36 Other | | 0.06455 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126932 ave 126932 max 126932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126932 Ave neighs/atom = 63.466 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.384801818246, Press = 0.24348206991123 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -3653.3834 -3653.3834 -3724.1677 -3724.1677 273.94262 273.94262 41939.224 41939.224 -397.3939 -397.3939 142000 -3656.2376 -3656.2376 -3726.1551 -3726.1551 270.58795 270.58795 41558.345 41558.345 822.4436 822.4436 Loop time of 113.861 on 1 procs for 1000 steps with 2000 atoms Performance: 0.759 ns/day, 31.628 hours/ns, 8.783 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.84 | 112.84 | 112.84 | 0.0 | 99.10 Neigh | 0.49734 | 0.49734 | 0.49734 | 0.0 | 0.44 Comm | 0.10017 | 0.10017 | 0.10017 | 0.0 | 0.09 Output | 0.00017064 | 0.00017064 | 0.00017064 | 0.0 | 0.00 Modify | 0.36624 | 0.36624 | 0.36624 | 0.0 | 0.32 Other | | 0.05845 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3894 ave 3894 max 3894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127262 ave 127262 max 127262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127262 Ave neighs/atom = 63.631 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.360212130627, Press = 0.361222388516065 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -3656.2376 -3656.2376 -3726.1551 -3726.1551 270.58795 270.58795 41558.345 41558.345 822.4436 822.4436 143000 -3654.1385 -3654.1385 -3725.0115 -3725.0115 274.28563 274.28563 41895.75 41895.75 -346.31739 -346.31739 Loop time of 112.95 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.375 hours/ns, 8.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.92 | 111.92 | 111.92 | 0.0 | 99.09 Neigh | 0.51696 | 0.51696 | 0.51696 | 0.0 | 0.46 Comm | 0.098024 | 0.098024 | 0.098024 | 0.0 | 0.09 Output | 0.00021779 | 0.00021779 | 0.00021779 | 0.0 | 0.00 Modify | 0.35693 | 0.35693 | 0.35693 | 0.0 | 0.32 Other | | 0.05858 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127048 ave 127048 max 127048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127048 Ave neighs/atom = 63.524 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.354101167338, Press = 0.579820751743153 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -3654.1385 -3654.1385 -3725.0115 -3725.0115 274.28563 274.28563 41895.75 41895.75 -346.31739 -346.31739 144000 -3658.5818 -3658.5818 -3724.7584 -3724.7584 256.11032 256.11032 41719.331 41719.331 90.031267 90.031267 Loop time of 114.175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.757 ns/day, 31.715 hours/ns, 8.758 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.16 | 113.16 | 113.16 | 0.0 | 99.11 Neigh | 0.49632 | 0.49632 | 0.49632 | 0.0 | 0.43 Comm | 0.099232 | 0.099232 | 0.099232 | 0.0 | 0.09 Output | 0.00017029 | 0.00017029 | 0.00017029 | 0.0 | 0.00 Modify | 0.36358 | 0.36358 | 0.36358 | 0.0 | 0.32 Other | | 0.05941 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126904 ave 126904 max 126904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126904 Ave neighs/atom = 63.452 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.354095793656, Press = 0.26214068150602 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -3658.5818 -3658.5818 -3724.7584 -3724.7584 256.11032 256.11032 41719.331 41719.331 90.031267 90.031267 145000 -3654.4717 -3654.4717 -3723.0741 -3723.0741 265.49869 265.49869 41815.048 41815.048 -17.247604 -17.247604 Loop time of 113.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.464 hours/ns, 8.828 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.26 | 112.26 | 112.26 | 0.0 | 99.10 Neigh | 0.4961 | 0.4961 | 0.4961 | 0.0 | 0.44 Comm | 0.099094 | 0.099094 | 0.099094 | 0.0 | 0.09 Output | 0.00017006 | 0.00017006 | 0.00017006 | 0.0 | 0.00 Modify | 0.35972 | 0.35972 | 0.35972 | 0.0 | 0.32 Other | | 0.05911 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3824 ave 3824 max 3824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127358 ave 127358 max 127358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127358 Ave neighs/atom = 63.679 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.343999998514, Press = 0.425259685969535 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -3654.4717 -3654.4717 -3723.0741 -3723.0741 265.49869 265.49869 41815.048 41815.048 -17.247604 -17.247604 146000 -3660.3675 -3660.3675 -3727.6815 -3727.6815 260.51217 260.51217 41868.893 41868.893 -401.05572 -401.05572 Loop time of 113.267 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.463 hours/ns, 8.829 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.23 | 112.23 | 112.23 | 0.0 | 99.08 Neigh | 0.52081 | 0.52081 | 0.52081 | 0.0 | 0.46 Comm | 0.098717 | 0.098717 | 0.098717 | 0.0 | 0.09 Output | 0.00017008 | 0.00017008 | 0.00017008 | 0.0 | 0.00 Modify | 0.35792 | 0.35792 | 0.35792 | 0.0 | 0.32 Other | | 0.05913 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126834 ave 126834 max 126834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126834 Ave neighs/atom = 63.417 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.331598237443, Press = 0.326429349353521 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -3660.3675 -3660.3675 -3727.6815 -3727.6815 260.51217 260.51217 41868.893 41868.893 -401.05572 -401.05572 147000 -3654.2105 -3654.2105 -3725.9946 -3725.9946 277.81182 277.81182 41677.808 41677.808 374.21901 374.21901 Loop time of 113.512 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.531 hours/ns, 8.810 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.47 | 112.47 | 112.47 | 0.0 | 99.09 Neigh | 0.51989 | 0.51989 | 0.51989 | 0.0 | 0.46 Comm | 0.099444 | 0.099444 | 0.099444 | 0.0 | 0.09 Output | 0.00016932 | 0.00016932 | 0.00016932 | 0.0 | 0.00 Modify | 0.35966 | 0.35966 | 0.35966 | 0.0 | 0.32 Other | | 0.05937 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3843 ave 3843 max 3843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127360 ave 127360 max 127360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127360 Ave neighs/atom = 63.68 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.309024046653, Press = 0.324550459915716 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -3654.2105 -3654.2105 -3725.9946 -3725.9946 277.81182 277.81182 41677.808 41677.808 374.21901 374.21901 148000 -3655.881 -3655.881 -3724.8805 -3724.8805 267.03513 267.03513 42060.387 42060.387 -836.82819 -836.82819 Loop time of 117.396 on 1 procs for 1000 steps with 2000 atoms Performance: 0.736 ns/day, 32.610 hours/ns, 8.518 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.29 | 116.29 | 116.29 | 0.0 | 99.05 Neigh | 0.56191 | 0.56191 | 0.56191 | 0.0 | 0.48 Comm | 0.10408 | 0.10408 | 0.10408 | 0.0 | 0.09 Output | 0.00024832 | 0.00024832 | 0.00024832 | 0.0 | 0.00 Modify | 0.38267 | 0.38267 | 0.38267 | 0.0 | 0.33 Other | | 0.06062 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126684 ave 126684 max 126684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126684 Ave neighs/atom = 63.342 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 273.312151188952, Press = 0.608952976537993 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -3655.881 -3655.881 -3724.8805 -3724.8805 267.03513 267.03513 42060.387 42060.387 -836.82819 -836.82819 149000 -3653.3817 -3653.3817 -3723.7923 -3723.7923 272.49622 272.49622 41794.181 41794.181 129.18237 129.18237 Loop time of 127.217 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.338 hours/ns, 7.861 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.03 | 126.03 | 126.03 | 0.0 | 99.07 Neigh | 0.56123 | 0.56123 | 0.56123 | 0.0 | 0.44 Comm | 0.11227 | 0.11227 | 0.11227 | 0.0 | 0.09 Output | 0.0001696 | 0.0001696 | 0.0001696 | 0.0 | 0.00 Modify | 0.44574 | 0.44574 | 0.44574 | 0.0 | 0.35 Other | | 0.0638 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127064 ave 127064 max 127064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127064 Ave neighs/atom = 63.532 Neighbor list builds = 21 Dangerous builds = 0 41803.7932720694 LAMMPS calculation completed eighbors = 127124 Ave neighs/atom = 63.562 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.384714277648, Press = -0.25675437471752 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -3634.7939 -3634.7939 -3716.8148 -3716.8148 317.42951 317.42951 42023.423 42023.423 -52.060401 -52.060401 150000 -3631.4808 -3631.4808 -3713.1833 -3713.1833 316.19692 316.19692 41947.707 41947.707 285.13189 285.13189 Loop time of 112.591 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.275 hours/ns, 8.882 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.51 | 111.51 | 111.51 | 0.0 | 99.04 Neigh | 0.55113 | 0.55113 | 0.55113 | 0.0 | 0.49 Comm | 0.098096 | 0.098096 | 0.098096 | 0.0 | 0.09 Output | 0.00020665 | 0.00020665 | 0.00020665 | 0.0 | 0.00 Modify | 0.37129 | 0.37129 | 0.37129 | 0.0 | 0.33 Other | | 0.05701 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3798 ave 3798 max 3798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127380 ave 127380 max 127380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127380 Ave neighs/atom = 63.69 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.380596297013, Press = -0.300475038493149 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -3631.4808 -3631.4808 -3713.1833 -3713.1833 316.19692 316.19692 41947.707 41947.707 285.13189 285.13189 151000 -3631.2332 -3631.2332 -3712.3629 -3712.3629 313.9801 313.9801 41955.574 41955.574 304.32888 304.32888 Loop time of 110.381 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.661 hours/ns, 9.060 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.28 | 109.28 | 109.28 | 0.0 | 99.00 Neigh | 0.59116 | 0.59116 | 0.59116 | 0.0 | 0.54 Comm | 0.096709 | 0.096709 | 0.096709 | 0.0 | 0.09 Output | 0.00017085 | 0.00017085 | 0.00017085 | 0.0 | 0.00 Modify | 0.35486 | 0.35486 | 0.35486 | 0.0 | 0.32 Other | | 0.05865 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127654 ave 127654 max 127654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127654 Ave neighs/atom = 63.827 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 313.394200449961, Press = 0.234200396693915 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -3631.2332 -3631.2332 -3712.3629 -3712.3629 313.9801 313.9801 41955.574 41955.574 304.32888 304.32888 152000 -3634.953 -3634.953 -3715.1146 -3715.1146 310.23355 310.23355 42161.638 42161.638 -545.67588 -545.67588 Loop time of 110.371 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.659 hours/ns, 9.060 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.3 | 109.3 | 109.3 | 0.0 | 99.03 Neigh | 0.56525 | 0.56525 | 0.56525 | 0.0 | 0.51 Comm | 0.096271 | 0.096271 | 0.096271 | 0.0 | 0.09 Output | 0.00016907 | 0.00016907 | 0.00016907 | 0.0 | 0.00 Modify | 0.35593 | 0.35593 | 0.35593 | 0.0 | 0.32 Other | | 0.05813 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127300 ave 127300 max 127300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127300 Ave neighs/atom = 63.65 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.380268291555, Press = -0.151745991462442 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -3634.953 -3634.953 -3715.1146 -3715.1146 310.23355 310.23355 42161.638 42161.638 -545.67588 -545.67588 153000 -3628.1668 -3628.1668 -3711.9213 -3711.9213 324.13861 324.13861 42113.201 42113.201 -135.70911 -135.70911 Loop time of 110.277 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.633 hours/ns, 9.068 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.2 | 109.2 | 109.2 | 0.0 | 99.02 Neigh | 0.56625 | 0.56625 | 0.56625 | 0.0 | 0.51 Comm | 0.096222 | 0.096222 | 0.096222 | 0.0 | 0.09 Output | 0.0002153 | 0.0002153 | 0.0002153 | 0.0 | 0.00 Modify | 0.35638 | 0.35638 | 0.35638 | 0.0 | 0.32 Other | | 0.05865 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127306 ave 127306 max 127306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127306 Ave neighs/atom = 63.653 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.388523240698, Press = -0.372058679994983 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -3628.1668 -3628.1668 -3711.9213 -3711.9213 324.13861 324.13861 42113.201 42113.201 -135.70911 -135.70911 154000 -3633.2245 -3633.2245 -3713.5931 -3713.5931 311.03502 311.03502 41922.414 41922.414 403.61586 403.61586 Loop time of 110.186 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.607 hours/ns, 9.076 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.11 | 109.11 | 109.11 | 0.0 | 99.02 Neigh | 0.56643 | 0.56643 | 0.56643 | 0.0 | 0.51 Comm | 0.09678 | 0.09678 | 0.09678 | 0.0 | 0.09 Output | 0.00017144 | 0.00017144 | 0.00017144 | 0.0 | 0.00 Modify | 0.35606 | 0.35606 | 0.35606 | 0.0 | 0.32 Other | | 0.05875 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3845 ave 3845 max 3845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127130 ave 127130 max 127130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127130 Ave neighs/atom = 63.565 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.397606639751, Press = -0.24302224189887 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -3633.2245 -3633.2245 -3713.5931 -3713.5931 311.03502 311.03502 41922.414 41922.414 403.61586 403.61586 155000 -3634.6603 -3634.6603 -3715.6798 -3715.6798 313.55352 313.55352 41967.545 41967.545 114.89794 114.89794 Loop time of 110.589 on 1 procs for 1000 steps with 2000 atoms Performance: 0.781 ns/day, 30.719 hours/ns, 9.042 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.51 | 109.51 | 109.51 | 0.0 | 99.03 Neigh | 0.56678 | 0.56678 | 0.56678 | 0.0 | 0.51 Comm | 0.096722 | 0.096722 | 0.096722 | 0.0 | 0.09 Output | 0.00021799 | 0.00021799 | 0.00021799 | 0.0 | 0.00 Modify | 0.35594 | 0.35594 | 0.35594 | 0.0 | 0.32 Other | | 0.05848 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127266 ave 127266 max 127266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127266 Ave neighs/atom = 63.633 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.379628152588, Press = 0.156209561326641 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -3634.6603 -3634.6603 -3715.6798 -3715.6798 313.55352 313.55352 41967.545 41967.545 114.89794 114.89794 156000 -3633.6841 -3633.6841 -3714.0395 -3714.0395 310.98367 310.98367 42421.612 42421.612 -1294.7219 -1294.7219 Loop time of 110.373 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.659 hours/ns, 9.060 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.29 | 109.29 | 109.29 | 0.0 | 99.02 Neigh | 0.56689 | 0.56689 | 0.56689 | 0.0 | 0.51 Comm | 0.096441 | 0.096441 | 0.096441 | 0.0 | 0.09 Output | 0.00016946 | 0.00016946 | 0.00016946 | 0.0 | 0.00 Modify | 0.35633 | 0.35633 | 0.35633 | 0.0 | 0.32 Other | | 0.05809 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126698 ave 126698 max 126698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126698 Ave neighs/atom = 63.349 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.371333418585, Press = -0.145427831986207 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -3633.6841 -3633.6841 -3714.0395 -3714.0395 310.98367 310.98367 42421.612 42421.612 -1294.7219 -1294.7219 157000 -3634.3726 -3634.3726 -3713.6807 -3713.6807 306.9308 306.9308 41993.039 41993.039 69.91586 69.91586 Loop time of 110.191 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.609 hours/ns, 9.075 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.11 | 109.11 | 109.11 | 0.0 | 99.02 Neigh | 0.56677 | 0.56677 | 0.56677 | 0.0 | 0.51 Comm | 0.096565 | 0.096565 | 0.096565 | 0.0 | 0.09 Output | 0.00017025 | 0.00017025 | 0.00017025 | 0.0 | 0.00 Modify | 0.357 | 0.357 | 0.357 | 0.0 | 0.32 Other | | 0.05839 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127248 ave 127248 max 127248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127248 Ave neighs/atom = 63.624 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.364860798009, Press = -0.487050050935102 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -3634.3726 -3634.3726 -3713.6807 -3713.6807 306.9308 306.9308 41993.039 41993.039 69.91586 69.91586 158000 -3630.4419 -3630.4419 -3711.8002 -3711.8002 314.8649 314.8649 41929.53 41929.53 396.89576 396.89576 Loop time of 110.459 on 1 procs for 1000 steps with 2000 atoms Performance: 0.782 ns/day, 30.683 hours/ns, 9.053 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.38 | 109.38 | 109.38 | 0.0 | 99.02 Neigh | 0.5666 | 0.5666 | 0.5666 | 0.0 | 0.51 Comm | 0.096106 | 0.096106 | 0.096106 | 0.0 | 0.09 Output | 0.00017057 | 0.00017057 | 0.00017057 | 0.0 | 0.00 Modify | 0.35802 | 0.35802 | 0.35802 | 0.0 | 0.32 Other | | 0.05852 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127518 ave 127518 max 127518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127518 Ave neighs/atom = 63.759 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.36223361819, Press = -0.206441476332417 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -3630.4419 -3630.4419 -3711.8002 -3711.8002 314.8649 314.8649 41929.53 41929.53 396.89576 396.89576 159000 -3633.557 -3633.557 -3713.2269 -3713.2269 308.33093 308.33093 42002.392 42002.392 120.2472 120.2472 Loop time of 110.308 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.641 hours/ns, 9.066 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.23 | 109.23 | 109.23 | 0.0 | 99.02 Neigh | 0.56608 | 0.56608 | 0.56608 | 0.0 | 0.51 Comm | 0.09618 | 0.09618 | 0.09618 | 0.0 | 0.09 Output | 0.00021196 | 0.00021196 | 0.00021196 | 0.0 | 0.00 Modify | 0.3559 | 0.3559 | 0.3559 | 0.0 | 0.32 Other | | 0.05935 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127196 ave 127196 max 127196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127196 Ave neighs/atom = 63.598 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.374513976232, Press = -0.155040986751284 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -3633.557 -3633.557 -3713.2269 -3713.2269 308.33093 308.33093 42002.392 42002.392 120.2472 120.2472 160000 -3629.5766 -3629.5766 -3711.9022 -3711.9022 318.60843 318.60843 42171.044 42171.044 -335.12749 -335.12749 Loop time of 110.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.648 hours/ns, 9.064 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.25 | 109.25 | 109.25 | 0.0 | 99.02 Neigh | 0.56604 | 0.56604 | 0.56604 | 0.0 | 0.51 Comm | 0.096377 | 0.096377 | 0.096377 | 0.0 | 0.09 Output | 0.00016973 | 0.00016973 | 0.00016973 | 0.0 | 0.00 Modify | 0.35718 | 0.35718 | 0.35718 | 0.0 | 0.32 Other | | 0.05868 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127046 ave 127046 max 127046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127046 Ave neighs/atom = 63.523 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.384315748137, Press = -0.196773799144089 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -3629.5766 -3629.5766 -3711.9022 -3711.9022 318.60843 318.60843 42171.044 42171.044 -335.12749 -335.12749 161000 -3634.0115 -3634.0115 -3714.0549 -3714.0549 309.7764 309.7764 42061.926 42061.926 -177.8586 -177.8586 Loop time of 110.226 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.618 hours/ns, 9.072 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.17 | 109.17 | 109.17 | 0.0 | 99.04 Neigh | 0.54201 | 0.54201 | 0.54201 | 0.0 | 0.49 Comm | 0.096312 | 0.096312 | 0.096312 | 0.0 | 0.09 Output | 0.00016877 | 0.00016877 | 0.00016877 | 0.0 | 0.00 Modify | 0.35594 | 0.35594 | 0.35594 | 0.0 | 0.32 Other | | 0.05853 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127200 ave 127200 max 127200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127200 Ave neighs/atom = 63.6 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.386720296669, Press = -0.341760814364929 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -3634.0115 -3634.0115 -3714.0549 -3714.0549 309.7764 309.7764 42061.926 42061.926 -177.8586 -177.8586 162000 -3630.775 -3630.775 -3713.7866 -3713.7866 321.26351 321.26351 41900.692 41900.692 496.11516 496.11516 Loop time of 110.161 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.600 hours/ns, 9.078 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.08 | 109.08 | 109.08 | 0.0 | 99.02 Neigh | 0.56701 | 0.56701 | 0.56701 | 0.0 | 0.51 Comm | 0.096931 | 0.096931 | 0.096931 | 0.0 | 0.09 Output | 0.00016958 | 0.00016958 | 0.00016958 | 0.0 | 0.00 Modify | 0.35582 | 0.35582 | 0.35582 | 0.0 | 0.32 Other | | 0.05834 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127428 ave 127428 max 127428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127428 Ave neighs/atom = 63.714 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.392041584531, Press = -0.367331446632248 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -3630.775 -3630.775 -3713.7866 -3713.7866 321.26351 321.26351 41900.692 41900.692 496.11516 496.11516 163000 -3629.9775 -3629.9775 -3712.6959 -3712.6959 320.12885 320.12885 41977.696 41977.696 188.65436 188.65436 Loop time of 110.351 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.653 hours/ns, 9.062 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.27 | 109.27 | 109.27 | 0.0 | 99.02 Neigh | 0.56643 | 0.56643 | 0.56643 | 0.0 | 0.51 Comm | 0.096182 | 0.096182 | 0.096182 | 0.0 | 0.09 Output | 0.00021097 | 0.00021097 | 0.00021097 | 0.0 | 0.00 Modify | 0.35673 | 0.35673 | 0.35673 | 0.0 | 0.32 Other | | 0.05908 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127922 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.399361130422, Press = 0.0160672986079728 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -3629.9775 -3629.9775 -3712.6959 -3712.6959 320.12885 320.12885 41977.696 41977.696 188.65436 188.65436 164000 -3632.4499 -3632.4499 -3714.5682 -3714.5682 317.80626 317.80626 42147.714 42147.714 -285.0773 -285.0773 Loop time of 110.348 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.652 hours/ns, 9.062 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.27 | 109.27 | 109.27 | 0.0 | 99.02 Neigh | 0.56667 | 0.56667 | 0.56667 | 0.0 | 0.51 Comm | 0.097059 | 0.097059 | 0.097059 | 0.0 | 0.09 Output | 0.00017005 | 0.00017005 | 0.00017005 | 0.0 | 0.00 Modify | 0.35743 | 0.35743 | 0.35743 | 0.0 | 0.32 Other | | 0.05882 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126896 ave 126896 max 126896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126896 Ave neighs/atom = 63.448 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.400640515267, Press = 0.0101061205158529 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -3632.4499 -3632.4499 -3714.5682 -3714.5682 317.80626 317.80626 42147.714 42147.714 -285.0773 -285.0773 165000 -3632.7154 -3632.7154 -3714.2022 -3714.2022 315.36209 315.36209 42090.607 42090.607 -246.57595 -246.57595 Loop time of 110.101 on 1 procs for 1000 steps with 2000 atoms Performance: 0.785 ns/day, 30.584 hours/ns, 9.083 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.05 | 109.05 | 109.05 | 0.0 | 99.04 Neigh | 0.54217 | 0.54217 | 0.54217 | 0.0 | 0.49 Comm | 0.096382 | 0.096382 | 0.096382 | 0.0 | 0.09 Output | 0.00016993 | 0.00016993 | 0.00016993 | 0.0 | 0.00 Modify | 0.35647 | 0.35647 | 0.35647 | 0.0 | 0.32 Other | | 0.05884 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127134 ave 127134 max 127134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127134 Ave neighs/atom = 63.567 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.416113861927, Press = -0.241879179195891 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -3632.7154 -3632.7154 -3714.2022 -3714.2022 315.36209 315.36209 42090.607 42090.607 -246.57595 -246.57595 166000 -3633.883 -3633.883 -3715.9288 -3715.9288 317.52566 317.52566 42059.779 42059.779 -191.72399 -191.72399 Loop time of 110.335 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.648 hours/ns, 9.063 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.28 | 109.28 | 109.28 | 0.0 | 99.04 Neigh | 0.54273 | 0.54273 | 0.54273 | 0.0 | 0.49 Comm | 0.095628 | 0.095628 | 0.095628 | 0.0 | 0.09 Output | 0.00021987 | 0.00021987 | 0.00021987 | 0.0 | 0.00 Modify | 0.3576 | 0.3576 | 0.3576 | 0.0 | 0.32 Other | | 0.05839 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3844 ave 3844 max 3844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126962 ave 126962 max 126962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126962 Ave neighs/atom = 63.481 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.421142931582, Press = -0.24958103655666 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -3633.883 -3633.883 -3715.9288 -3715.9288 317.52566 317.52566 42059.779 42059.779 -191.72399 -191.72399 167000 -3632.1412 -3632.1412 -3714.2236 -3714.2236 317.66748 317.66748 41978.291 41978.291 57.244118 57.244118 Loop time of 110.261 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.628 hours/ns, 9.069 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.18 | 109.18 | 109.18 | 0.0 | 99.02 Neigh | 0.56593 | 0.56593 | 0.56593 | 0.0 | 0.51 Comm | 0.09673 | 0.09673 | 0.09673 | 0.0 | 0.09 Output | 0.00021799 | 0.00021799 | 0.00021799 | 0.0 | 0.00 Modify | 0.3564 | 0.3564 | 0.3564 | 0.0 | 0.32 Other | | 0.0587 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127406 ave 127406 max 127406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127406 Ave neighs/atom = 63.703 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.423793212181, Press = -0.407521246226568 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -3632.1412 -3632.1412 -3714.2236 -3714.2236 317.66748 317.66748 41978.291 41978.291 57.244118 57.244118 168000 -3629.3941 -3629.3941 -3711.8387 -3711.8387 319.06904 319.06904 41948.104 41948.104 393.50694 393.50694 Loop time of 110.337 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.649 hours/ns, 9.063 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.26 | 109.26 | 109.26 | 0.0 | 99.02 Neigh | 0.56649 | 0.56649 | 0.56649 | 0.0 | 0.51 Comm | 0.096438 | 0.096438 | 0.096438 | 0.0 | 0.09 Output | 0.00016986 | 0.00016986 | 0.00016986 | 0.0 | 0.00 Modify | 0.35693 | 0.35693 | 0.35693 | 0.0 | 0.32 Other | | 0.05843 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127498 ave 127498 max 127498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127498 Ave neighs/atom = 63.749 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.423858882646, Press = -0.181769834678617 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -3629.3941 -3629.3941 -3711.8387 -3711.8387 319.06904 319.06904 41948.104 41948.104 393.50694 393.50694 169000 -3633.4887 -3633.4887 -3713.4589 -3713.4589 309.49306 309.49306 41946.613 41946.613 225.34009 225.34009 Loop time of 110.247 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.624 hours/ns, 9.071 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.17 | 109.17 | 109.17 | 0.0 | 99.02 Neigh | 0.56674 | 0.56674 | 0.56674 | 0.0 | 0.51 Comm | 0.095642 | 0.095642 | 0.095642 | 0.0 | 0.09 Output | 0.00016972 | 0.00016972 | 0.00016972 | 0.0 | 0.00 Modify | 0.35653 | 0.35653 | 0.35653 | 0.0 | 0.32 Other | | 0.05857 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127490 ave 127490 max 127490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127490 Ave neighs/atom = 63.745 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.431890048301, Press = -0.127913070773413 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -3633.4887 -3633.4887 -3713.4589 -3713.4589 309.49306 309.49306 41946.613 41946.613 225.34009 225.34009 170000 -3631.697 -3631.697 -3712.5711 -3712.5711 312.99101 312.99101 42056.097 42056.097 -33.638069 -33.638069 Loop time of 110.29 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.636 hours/ns, 9.067 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.24 | 109.24 | 109.24 | 0.0 | 99.04 Neigh | 0.54239 | 0.54239 | 0.54239 | 0.0 | 0.49 Comm | 0.095807 | 0.095807 | 0.095807 | 0.0 | 0.09 Output | 0.00017073 | 0.00017073 | 0.00017073 | 0.0 | 0.00 Modify | 0.35648 | 0.35648 | 0.35648 | 0.0 | 0.32 Other | | 0.05916 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127264 ave 127264 max 127264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127264 Ave neighs/atom = 63.632 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.440619135756, Press = -0.224158283632028 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -3631.697 -3631.697 -3712.5711 -3712.5711 312.99101 312.99101 42056.097 42056.097 -33.638069 -33.638069 171000 -3632.4299 -3632.4299 -3711.0779 -3711.0779 304.37612 304.37612 41960.91 41960.91 296.07157 296.07157 Loop time of 110.286 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.635 hours/ns, 9.067 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.23 | 109.23 | 109.23 | 0.0 | 99.04 Neigh | 0.54269 | 0.54269 | 0.54269 | 0.0 | 0.49 Comm | 0.096128 | 0.096128 | 0.096128 | 0.0 | 0.09 Output | 0.0002179 | 0.0002179 | 0.0002179 | 0.0 | 0.00 Modify | 0.35737 | 0.35737 | 0.35737 | 0.0 | 0.32 Other | | 0.0583 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127488 ave 127488 max 127488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127488 Ave neighs/atom = 63.744 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.447675190311, Press = -0.274418167170385 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -3632.4299 -3632.4299 -3711.0779 -3711.0779 304.37612 304.37612 41960.91 41960.91 296.07157 296.07157 172000 -3627.8334 -3627.8334 -3710.9404 -3710.9404 321.63262 321.63262 42244.009 42244.009 -556.74011 -556.74011 Loop time of 110.371 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.659 hours/ns, 9.060 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.29 | 109.29 | 109.29 | 0.0 | 99.02 Neigh | 0.5661 | 0.5661 | 0.5661 | 0.0 | 0.51 Comm | 0.096285 | 0.096285 | 0.096285 | 0.0 | 0.09 Output | 0.00016946 | 0.00016946 | 0.00016946 | 0.0 | 0.00 Modify | 0.35773 | 0.35773 | 0.35773 | 0.0 | 0.32 Other | | 0.05876 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3704 ave 3704 max 3704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127238 ave 127238 max 127238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127238 Ave neighs/atom = 63.619 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.450829327474, Press = -0.1098594544391 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -3627.8334 -3627.8334 -3710.9404 -3710.9404 321.63262 321.63262 42244.009 42244.009 -556.74011 -556.74011 173000 -3633.834 -3633.834 -3715.2653 -3715.2653 315.14728 315.14728 42147.011 42147.011 -499.21023 -499.21023 Loop time of 110.183 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.607 hours/ns, 9.076 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.1 | 109.1 | 109.1 | 0.0 | 99.02 Neigh | 0.56701 | 0.56701 | 0.56701 | 0.0 | 0.51 Comm | 0.097024 | 0.097024 | 0.097024 | 0.0 | 0.09 Output | 0.00016948 | 0.00016948 | 0.00016948 | 0.0 | 0.00 Modify | 0.35732 | 0.35732 | 0.35732 | 0.0 | 0.32 Other | | 0.05804 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126860 ave 126860 max 126860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126860 Ave neighs/atom = 63.43 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.462870589868, Press = -0.483100422713555 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -3633.834 -3633.834 -3715.2653 -3715.2653 315.14728 315.14728 42147.011 42147.011 -499.21023 -499.21023 174000 -3629.7238 -3629.7238 -3711.6094 -3711.6094 316.90573 316.90573 41993.707 41993.707 133.16215 133.16215 Loop time of 110.31 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.642 hours/ns, 9.065 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.23 | 109.23 | 109.23 | 0.0 | 99.02 Neigh | 0.56538 | 0.56538 | 0.56538 | 0.0 | 0.51 Comm | 0.096437 | 0.096437 | 0.096437 | 0.0 | 0.09 Output | 0.00020937 | 0.00020937 | 0.00020937 | 0.0 | 0.00 Modify | 0.35615 | 0.35615 | 0.35615 | 0.0 | 0.32 Other | | 0.05891 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3713 ave 3713 max 3713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127314 ave 127314 max 127314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127314 Ave neighs/atom = 63.657 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.470110075607, Press = -0.391102401253219 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -3629.7238 -3629.7238 -3711.6094 -3711.6094 316.90573 316.90573 41993.707 41993.707 133.16215 133.16215 175000 -3632.8905 -3632.8905 -3713.5401 -3713.5401 312.12238 312.12238 41937.511 41937.511 248.89215 248.89215 Loop time of 110.276 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.632 hours/ns, 9.068 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.17 | 109.17 | 109.17 | 0.0 | 99.00 Neigh | 0.59229 | 0.59229 | 0.59229 | 0.0 | 0.54 Comm | 0.097469 | 0.097469 | 0.097469 | 0.0 | 0.09 Output | 0.00017058 | 0.00017058 | 0.00017058 | 0.0 | 0.00 Modify | 0.35695 | 0.35695 | 0.35695 | 0.0 | 0.32 Other | | 0.05825 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127426 ave 127426 max 127426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127426 Ave neighs/atom = 63.713 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 313.481596372922, Press = -0.240563382944602 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -3632.8905 -3632.8905 -3713.5401 -3713.5401 312.12238 312.12238 41937.511 41937.511 248.89215 248.89215 176000 -3631.4568 -3631.4568 -3711.185 -3711.185 308.5564 308.5564 42098.129 42098.129 -116.95938 -116.95938 Loop time of 110.474 on 1 procs for 1000 steps with 2000 atoms Performance: 0.782 ns/day, 30.687 hours/ns, 9.052 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.4 | 109.4 | 109.4 | 0.0 | 99.02 Neigh | 0.56636 | 0.56636 | 0.56636 | 0.0 | 0.51 Comm | 0.095565 | 0.095565 | 0.095565 | 0.0 | 0.09 Output | 0.00017067 | 0.00017067 | 0.00017067 | 0.0 | 0.00 Modify | 0.35724 | 0.35724 | 0.35724 | 0.0 | 0.32 Other | | 0.05813 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127424 ave 127424 max 127424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127424 Ave neighs/atom = 63.712 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.484026904896, Press = -0.0287477190905764 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -3631.4568 -3631.4568 -3711.185 -3711.185 308.5564 308.5564 42098.129 42098.129 -116.95938 -116.95938 177000 -3633.0569 -3633.0569 -3713.3358 -3713.3358 310.68767 310.68767 42312.479 42312.479 -875.48843 -875.48843 Loop time of 110.093 on 1 procs for 1000 steps with 2000 atoms Performance: 0.785 ns/day, 30.581 hours/ns, 9.083 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.02 | 109.02 | 109.02 | 0.0 | 99.02 Neigh | 0.56516 | 0.56516 | 0.56516 | 0.0 | 0.51 Comm | 0.095953 | 0.095953 | 0.095953 | 0.0 | 0.09 Output | 0.00016976 | 0.00016976 | 0.00016976 | 0.0 | 0.00 Modify | 0.35756 | 0.35756 | 0.35756 | 0.0 | 0.32 Other | | 0.05902 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126758 ave 126758 max 126758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126758 Ave neighs/atom = 63.379 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.496102767157, Press = -0.124757985745537 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -3633.0569 -3633.0569 -3713.3358 -3713.3358 310.68767 310.68767 42312.479 42312.479 -875.48843 -875.48843 178000 -3628.991 -3628.991 -3710.1107 -3710.1107 313.94181 313.94181 42118.398 42118.398 -129.00141 -129.00141 Loop time of 110.12 on 1 procs for 1000 steps with 2000 atoms Performance: 0.785 ns/day, 30.589 hours/ns, 9.081 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.04 | 109.04 | 109.04 | 0.0 | 99.02 Neigh | 0.56676 | 0.56676 | 0.56676 | 0.0 | 0.51 Comm | 0.096023 | 0.096023 | 0.096023 | 0.0 | 0.09 Output | 0.00016972 | 0.00016972 | 0.00016972 | 0.0 | 0.00 Modify | 0.35777 | 0.35777 | 0.35777 | 0.0 | 0.32 Other | | 0.05835 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126960 ave 126960 max 126960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126960 Ave neighs/atom = 63.48 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.501837067789, Press = -0.43453436869553 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -3628.991 -3628.991 -3710.1107 -3710.1107 313.94181 313.94181 42118.398 42118.398 -129.00141 -129.00141 179000 -3634.0067 -3634.0067 -3713.7946 -3713.7946 308.78717 308.78717 41836.363 41836.363 508.6113 508.6113 Loop time of 110.495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.782 ns/day, 30.693 hours/ns, 9.050 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.42 | 109.42 | 109.42 | 0.0 | 99.02 Neigh | 0.56722 | 0.56722 | 0.56722 | 0.0 | 0.51 Comm | 0.096291 | 0.096291 | 0.096291 | 0.0 | 0.09 Output | 0.00049976 | 0.00049976 | 0.00049976 | 0.0 | 0.00 Modify | 0.35641 | 0.35641 | 0.35641 | 0.0 | 0.32 Other | | 0.05843 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127692 ave 127692 max 127692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127692 Ave neighs/atom = 63.846 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.495662463617, Press = -0.133937381583709 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -3634.0067 -3634.0067 -3713.7946 -3713.7946 308.78717 308.78717 41836.363 41836.363 508.6113 508.6113 180000 -3632.794 -3632.794 -3713.1535 -3713.1535 310.99972 310.99972 42077.477 42077.477 -195.8308 -195.8308 Loop time of 110.243 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.623 hours/ns, 9.071 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.14 | 109.14 | 109.14 | 0.0 | 99.00 Neigh | 0.59161 | 0.59161 | 0.59161 | 0.0 | 0.54 Comm | 0.095895 | 0.095895 | 0.095895 | 0.0 | 0.09 Output | 0.00016943 | 0.00016943 | 0.00016943 | 0.0 | 0.00 Modify | 0.35684 | 0.35684 | 0.35684 | 0.0 | 0.32 Other | | 0.05855 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127172 ave 127172 max 127172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127172 Ave neighs/atom = 63.586 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 313.504896379515, Press = -0.117238843838511 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -3632.794 -3632.794 -3713.1535 -3713.1535 310.99972 310.99972 42077.477 42077.477 -195.8308 -195.8308 181000 -3630.5718 -3630.5718 -3713.6124 -3713.6124 321.37588 321.37588 42153.399 42153.399 -437.13876 -437.13876 Loop time of 110.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.656 hours/ns, 9.061 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.28 | 109.28 | 109.28 | 0.0 | 99.03 Neigh | 0.56451 | 0.56451 | 0.56451 | 0.0 | 0.51 Comm | 0.096236 | 0.096236 | 0.096236 | 0.0 | 0.09 Output | 0.00017157 | 0.00017157 | 0.00017157 | 0.0 | 0.00 Modify | 0.35626 | 0.35626 | 0.35626 | 0.0 | 0.32 Other | | 0.05827 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127084 ave 127084 max 127084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127084 Ave neighs/atom = 63.542 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.499952045078, Press = -0.214682538116552 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -3630.5718 -3630.5718 -3713.6124 -3713.6124 321.37588 321.37588 42153.399 42153.399 -437.13876 -437.13876 182000 -3634.0475 -3634.0475 -3714.4075 -3714.4075 311.00148 311.00148 42131.298 42131.298 -451.75613 -451.75613 Loop time of 110.381 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.661 hours/ns, 9.060 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.3 | 109.3 | 109.3 | 0.0 | 99.02 Neigh | 0.56586 | 0.56586 | 0.56586 | 0.0 | 0.51 Comm | 0.096305 | 0.096305 | 0.096305 | 0.0 | 0.09 Output | 0.00016883 | 0.00016883 | 0.00016883 | 0.0 | 0.00 Modify | 0.3566 | 0.3566 | 0.3566 | 0.0 | 0.32 Other | | 0.05812 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127002 ave 127002 max 127002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127002 Ave neighs/atom = 63.501 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.491621214164, Press = -0.427696857131363 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -3634.0475 -3634.0475 -3714.4075 -3714.4075 311.00148 311.00148 42131.298 42131.298 -451.75613 -451.75613 183000 -3629.8995 -3629.8995 -3713.5672 -3713.5672 323.80299 323.80299 41954.101 41954.101 326.90171 326.90171 Loop time of 110.295 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.637 hours/ns, 9.067 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.22 | 109.22 | 109.22 | 0.0 | 99.02 Neigh | 0.56598 | 0.56598 | 0.56598 | 0.0 | 0.51 Comm | 0.096457 | 0.096457 | 0.096457 | 0.0 | 0.09 Output | 0.00017084 | 0.00017084 | 0.00017084 | 0.0 | 0.00 Modify | 0.3578 | 0.3578 | 0.3578 | 0.0 | 0.32 Other | | 0.05874 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127246 ave 127246 max 127246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127246 Ave neighs/atom = 63.623 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.492309815884, Press = -0.420847728912699 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -3629.8995 -3629.8995 -3713.5672 -3713.5672 323.80299 323.80299 41954.101 41954.101 326.90171 326.90171 184000 -3634.5046 -3634.5046 -3713.828 -3713.828 306.98989 306.98989 41882.568 41882.568 444.94425 444.94425 Loop time of 110.332 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.648 hours/ns, 9.064 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.25 | 109.25 | 109.25 | 0.0 | 99.02 Neigh | 0.566 | 0.566 | 0.566 | 0.0 | 0.51 Comm | 0.09645 | 0.09645 | 0.09645 | 0.0 | 0.09 Output | 0.0002118 | 0.0002118 | 0.0002118 | 0.0 | 0.00 Modify | 0.35613 | 0.35613 | 0.35613 | 0.0 | 0.32 Other | | 0.05856 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127502 ave 127502 max 127502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127502 Ave neighs/atom = 63.751 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.49853082226, Press = -0.0466895920311158 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -3634.5046 -3634.5046 -3713.828 -3713.828 306.98989 306.98989 41882.568 41882.568 444.94425 444.94425 185000 -3627.5334 -3627.5334 -3710.9305 -3710.9305 322.75573 322.75573 42114.779 42114.779 -100.18113 -100.18113 Loop time of 110.245 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.624 hours/ns, 9.071 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.17 | 109.17 | 109.17 | 0.0 | 99.02 Neigh | 0.56667 | 0.56667 | 0.56667 | 0.0 | 0.51 Comm | 0.09629 | 0.09629 | 0.09629 | 0.0 | 0.09 Output | 0.00017082 | 0.00017082 | 0.00017082 | 0.0 | 0.00 Modify | 0.35589 | 0.35589 | 0.35589 | 0.0 | 0.32 Other | | 0.05857 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127362 ave 127362 max 127362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127362 Ave neighs/atom = 63.681 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.509644776941, Press = -0.0201454640210071 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -3627.5334 -3627.5334 -3710.9305 -3710.9305 322.75573 322.75573 42114.779 42114.779 -100.18113 -100.18113 186000 -3634.0774 -3634.0774 -3714.0049 -3714.0049 309.32787 309.32787 42119.437 42119.437 -368.68965 -368.68965 Loop time of 110.167 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.602 hours/ns, 9.077 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.09 | 109.09 | 109.09 | 0.0 | 99.02 Neigh | 0.56614 | 0.56614 | 0.56614 | 0.0 | 0.51 Comm | 0.097148 | 0.097148 | 0.097148 | 0.0 | 0.09 Output | 0.00021801 | 0.00021801 | 0.00021801 | 0.0 | 0.00 Modify | 0.35621 | 0.35621 | 0.35621 | 0.0 | 0.32 Other | | 0.05853 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126894 ave 126894 max 126894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126894 Ave neighs/atom = 63.447 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.507055305232, Press = -0.339573334034816 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -3634.0774 -3634.0774 -3714.0049 -3714.0049 309.32787 309.32787 42119.437 42119.437 -368.68965 -368.68965 187000 -3630.617 -3630.617 -3713.2851 -3713.2851 319.93428 319.93428 41976.78 41976.78 286.17125 286.17125 Loop time of 110.609 on 1 procs for 1000 steps with 2000 atoms Performance: 0.781 ns/day, 30.725 hours/ns, 9.041 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.53 | 109.53 | 109.53 | 0.0 | 99.03 Neigh | 0.56547 | 0.56547 | 0.56547 | 0.0 | 0.51 Comm | 0.096566 | 0.096566 | 0.096566 | 0.0 | 0.09 Output | 0.00016926 | 0.00016926 | 0.00016926 | 0.0 | 0.00 Modify | 0.35709 | 0.35709 | 0.35709 | 0.0 | 0.32 Other | | 0.05871 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127362 ave 127362 max 127362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127362 Ave neighs/atom = 63.681 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.490348635395, Press = -0.185944312958878 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -3630.617 -3630.617 -3713.2851 -3713.2851 319.93428 319.93428 41976.78 41976.78 286.17125 286.17125 188000 -3634.3016 -3634.3016 -3714.5925 -3714.5925 310.73433 310.73433 41916.2 41916.2 281.04078 281.04078 Loop time of 110.279 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.633 hours/ns, 9.068 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.2 | 109.2 | 109.2 | 0.0 | 99.02 Neigh | 0.56642 | 0.56642 | 0.56642 | 0.0 | 0.51 Comm | 0.096777 | 0.096777 | 0.096777 | 0.0 | 0.09 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.35577 | 0.35577 | 0.35577 | 0.0 | 0.32 Other | | 0.05897 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127710 ave 127710 max 127710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127710 Ave neighs/atom = 63.855 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.495207768863, Press = -0.0670392156575712 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -3634.3016 -3634.3016 -3714.5925 -3714.5925 310.73433 310.73433 41916.2 41916.2 281.04078 281.04078 189000 -3630.8335 -3630.8335 -3715.0616 -3715.0616 325.97154 325.97154 42069.514 42069.514 -249.15933 -249.15933 Loop time of 110.202 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.612 hours/ns, 9.074 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.15 | 109.15 | 109.15 | 0.0 | 99.05 Neigh | 0.54175 | 0.54175 | 0.54175 | 0.0 | 0.49 Comm | 0.096169 | 0.096169 | 0.096169 | 0.0 | 0.09 Output | 0.00017058 | 0.00017058 | 0.00017058 | 0.0 | 0.00 Modify | 0.35614 | 0.35614 | 0.35614 | 0.0 | 0.32 Other | | 0.05809 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127362 ave 127362 max 127362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127362 Ave neighs/atom = 63.681 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.500285042726, Press = -0.107963504934225 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -3630.8335 -3630.8335 -3715.0616 -3715.0616 325.97154 325.97154 42069.514 42069.514 -249.15933 -249.15933 190000 -3634.5856 -3634.5856 -3714.7151 -3714.7151 310.10921 310.10921 41991.551 41991.551 -18.59732 -18.59732 Loop time of 110.174 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.604 hours/ns, 9.077 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.1 | 109.1 | 109.1 | 0.0 | 99.02 Neigh | 0.56686 | 0.56686 | 0.56686 | 0.0 | 0.51 Comm | 0.097003 | 0.097003 | 0.097003 | 0.0 | 0.09 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.35624 | 0.35624 | 0.35624 | 0.0 | 0.32 Other | | 0.05831 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127242 ave 127242 max 127242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127242 Ave neighs/atom = 63.621 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.495896863792, Press = -0.140926920384618 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -3634.5856 -3634.5856 -3714.7151 -3714.7151 310.10921 310.10921 41991.551 41991.551 -18.59732 -18.59732 191000 -3630.4228 -3630.4228 -3712.5815 -3712.5815 317.96282 317.96282 42255.766 42255.766 -696.51605 -696.51605 Loop time of 110.493 on 1 procs for 1000 steps with 2000 atoms Performance: 0.782 ns/day, 30.692 hours/ns, 9.050 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.41 | 109.41 | 109.41 | 0.0 | 99.02 Neigh | 0.56645 | 0.56645 | 0.56645 | 0.0 | 0.51 Comm | 0.097259 | 0.097259 | 0.097259 | 0.0 | 0.09 Output | 0.0002153 | 0.0002153 | 0.0002153 | 0.0 | 0.00 Modify | 0.35548 | 0.35548 | 0.35548 | 0.0 | 0.32 Other | | 0.05839 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127088 ave 127088 max 127088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127088 Ave neighs/atom = 63.544 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.490711907395, Press = -0.181613120147019 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -3630.4228 -3630.4228 -3712.5815 -3712.5815 317.96282 317.96282 42255.766 42255.766 -696.51605 -696.51605 192000 -3630.1876 -3630.1876 -3711.372 -3711.372 314.19234 314.19234 42094.951 42094.951 -254.08049 -254.08049 Loop time of 110.389 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.664 hours/ns, 9.059 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.31 | 109.31 | 109.31 | 0.0 | 99.02 Neigh | 0.56587 | 0.56587 | 0.56587 | 0.0 | 0.51 Comm | 0.096495 | 0.096495 | 0.096495 | 0.0 | 0.09 Output | 0.0001704 | 0.0001704 | 0.0001704 | 0.0 | 0.00 Modify | 0.35639 | 0.35639 | 0.35639 | 0.0 | 0.32 Other | | 0.05852 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3693 ave 3693 max 3693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127520 ave 127520 max 127520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127520 Ave neighs/atom = 63.76 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.476031635335, Press = -0.467028902202224 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -3630.1876 -3630.1876 -3711.372 -3711.372 314.19234 314.19234 42094.951 42094.951 -254.08049 -254.08049 193000 -3631.4659 -3631.4659 -3713.2693 -3713.2693 316.58758 316.58758 41919.044 41919.044 327.32293 327.32293 Loop time of 110.426 on 1 procs for 1000 steps with 2000 atoms Performance: 0.782 ns/day, 30.674 hours/ns, 9.056 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.32 | 109.32 | 109.32 | 0.0 | 99.00 Neigh | 0.59134 | 0.59134 | 0.59134 | 0.0 | 0.54 Comm | 0.097217 | 0.097217 | 0.097217 | 0.0 | 0.09 Output | 0.00016941 | 0.00016941 | 0.00016941 | 0.0 | 0.00 Modify | 0.357 | 0.357 | 0.357 | 0.0 | 0.32 Other | | 0.05856 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127566 ave 127566 max 127566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127566 Ave neighs/atom = 63.783 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 313.477050906114, Press = -0.186161336908256 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -3631.4659 -3631.4659 -3713.2693 -3713.2693 316.58758 316.58758 41919.044 41919.044 327.32293 327.32293 194000 -3634.2521 -3634.2521 -3713.6262 -3713.6262 307.18625 307.18625 41961.492 41961.492 243.45353 243.45353 Loop time of 110.179 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.605 hours/ns, 9.076 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.1 | 109.1 | 109.1 | 0.0 | 99.02 Neigh | 0.56674 | 0.56674 | 0.56674 | 0.0 | 0.51 Comm | 0.096852 | 0.096852 | 0.096852 | 0.0 | 0.09 Output | 0.00017027 | 0.00017027 | 0.00017027 | 0.0 | 0.00 Modify | 0.35575 | 0.35575 | 0.35575 | 0.0 | 0.32 Other | | 0.05837 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127420 ave 127420 max 127420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127420 Ave neighs/atom = 63.71 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.487075656656, Press = -0.171651281550635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -3634.2521 -3634.2521 -3713.6262 -3713.6262 307.18625 307.18625 41961.492 41961.492 243.45353 243.45353 195000 -3632.7492 -3632.7492 -3714.0428 -3714.0428 314.6149 314.6149 42040.176 42040.176 -37.442005 -37.442005 Loop time of 110.248 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.625 hours/ns, 9.070 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.2 | 109.2 | 109.2 | 0.0 | 99.05 Neigh | 0.54115 | 0.54115 | 0.54115 | 0.0 | 0.49 Comm | 0.096246 | 0.096246 | 0.096246 | 0.0 | 0.09 Output | 0.00016992 | 0.00016992 | 0.00016992 | 0.0 | 0.00 Modify | 0.35593 | 0.35593 | 0.35593 | 0.0 | 0.32 Other | | 0.05853 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127272 ave 127272 max 127272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127272 Ave neighs/atom = 63.636 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.484550155629, Press = -0.153625352296238 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -3632.7492 -3632.7492 -3714.0428 -3714.0428 314.6149 314.6149 42040.176 42040.176 -37.442005 -37.442005 196000 -3631.1414 -3631.1414 -3712.5229 -3712.5229 314.95485 314.95485 42013.765 42013.765 101.04252 101.04252 Loop time of 110.297 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.638 hours/ns, 9.066 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.22 | 109.22 | 109.22 | 0.0 | 99.02 Neigh | 0.56596 | 0.56596 | 0.56596 | 0.0 | 0.51 Comm | 0.096808 | 0.096808 | 0.096808 | 0.0 | 0.09 Output | 0.00016925 | 0.00016925 | 0.00016925 | 0.0 | 0.00 Modify | 0.35529 | 0.35529 | 0.35529 | 0.0 | 0.32 Other | | 0.05849 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127442 ave 127442 max 127442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127442 Ave neighs/atom = 63.721 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.478041520436, Press = -0.11848317161132 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -3631.1414 -3631.1414 -3712.5229 -3712.5229 314.95485 314.95485 42013.765 42013.765 101.04252 101.04252 197000 -3635.4818 -3635.4818 -3715.5493 -3715.5493 309.86938 309.86938 41963.54 41963.54 41.177317 41.177317 Loop time of 105.365 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.268 hours/ns, 9.491 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.35 | 104.35 | 104.35 | 0.0 | 99.04 Neigh | 0.51775 | 0.51775 | 0.51775 | 0.0 | 0.49 Comm | 0.092375 | 0.092375 | 0.092375 | 0.0 | 0.09 Output | 0.00015915 | 0.00015915 | 0.00015915 | 0.0 | 0.00 Modify | 0.34543 | 0.34543 | 0.34543 | 0.0 | 0.33 Other | | 0.05679 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3824 ave 3824 max 3824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127410 ave 127410 max 127410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127410 Ave neighs/atom = 63.705 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.477278924933, Press = -0.160749513724145 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -3635.4818 -3635.4818 -3715.5493 -3715.5493 309.86938 309.86938 41963.54 41963.54 41.177317 41.177317 198000 -3634.4911 -3634.4911 -3714.1326 -3714.1326 308.22081 308.22081 41928.636 41928.636 270.01574 270.01574 Loop time of 104.876 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.132 hours/ns, 9.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.84 | 103.84 | 103.84 | 0.0 | 99.02 Neigh | 0.53873 | 0.53873 | 0.53873 | 0.0 | 0.51 Comm | 0.092896 | 0.092896 | 0.092896 | 0.0 | 0.09 Output | 0.00016109 | 0.00016109 | 0.00016109 | 0.0 | 0.00 Modify | 0.34316 | 0.34316 | 0.34316 | 0.0 | 0.33 Other | | 0.05687 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127278 ave 127278 max 127278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127278 Ave neighs/atom = 63.639 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.475411000377, Press = -0.118442447982788 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -3634.4911 -3634.4911 -3714.1326 -3714.1326 308.22081 308.22081 41928.636 41928.636 270.01574 270.01574 199000 -3630.9726 -3630.9726 -3711.9711 -3711.9711 313.4725 313.4725 42093.623 42093.623 -223.25616 -223.25616 Loop time of 105.514 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.309 hours/ns, 9.477 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.51 | 104.51 | 104.51 | 0.0 | 99.04 Neigh | 0.51391 | 0.51391 | 0.51391 | 0.0 | 0.49 Comm | 0.09324 | 0.09324 | 0.09324 | 0.0 | 0.09 Output | 0.00016057 | 0.00016057 | 0.00016057 | 0.0 | 0.00 Modify | 0.344 | 0.344 | 0.344 | 0.0 | 0.33 Other | | 0.05689 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127204 ave 127204 max 127204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127204 Ave neighs/atom = 63.602 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.483685661281, Press = -0.143764883845815 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -3630.9726 -3630.9726 -3711.9711 -3711.9711 313.4725 313.4725 42093.623 42093.623 -223.25616 -223.25616 200000 -3635.1561 -3635.1561 -3713.2315 -3713.2315 302.16009 302.16009 42046.772 42046.772 -133.18052 -133.18052 Loop time of 106.284 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.523 hours/ns, 9.409 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.27 | 105.27 | 105.27 | 0.0 | 99.04 Neigh | 0.52143 | 0.52143 | 0.52143 | 0.0 | 0.49 Comm | 0.093413 | 0.093413 | 0.093413 | 0.0 | 0.09 Output | 0.00016164 | 0.00016164 | 0.00016164 | 0.0 | 0.00 Modify | 0.34605 | 0.34605 | 0.34605 | 0.0 | 0.33 Other | | 0.0577 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3735 ave 3735 max 3735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127250 ave 127250 max 127250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127250 Ave neighs/atom = 63.625 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.481327920592, Press = -0.28499333489825 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -3635.1561 -3635.1561 -3713.2315 -3713.2315 302.16009 302.16009 42046.772 42046.772 -133.18052 -133.18052 201000 -3632.6896 -3632.6896 -3713.0864 -3713.0864 311.14426 311.14426 41986.323 41986.323 51.999637 51.999637 Loop time of 104.742 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.095 hours/ns, 9.547 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.71 | 103.71 | 103.71 | 0.0 | 99.01 Neigh | 0.53908 | 0.53908 | 0.53908 | 0.0 | 0.51 Comm | 0.091937 | 0.091937 | 0.091937 | 0.0 | 0.09 Output | 0.00016112 | 0.00016112 | 0.00016112 | 0.0 | 0.00 Modify | 0.34367 | 0.34367 | 0.34367 | 0.0 | 0.33 Other | | 0.05709 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127340 ave 127340 max 127340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127340 Ave neighs/atom = 63.67 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.482423173402, Press = -0.322306354931146 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -3632.6896 -3632.6896 -3713.0864 -3713.0864 311.14426 311.14426 41986.323 41986.323 51.999637 51.999637 202000 -3635.5887 -3635.5887 -3716.745 -3716.745 314.08297 314.08297 41796.636 41796.636 510.82974 510.82974 Loop time of 104.928 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.147 hours/ns, 9.530 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.9 | 103.9 | 103.9 | 0.0 | 99.02 Neigh | 0.53578 | 0.53578 | 0.53578 | 0.0 | 0.51 Comm | 0.092335 | 0.092335 | 0.092335 | 0.0 | 0.09 Output | 0.00016131 | 0.00016131 | 0.00016131 | 0.0 | 0.00 Modify | 0.3418 | 0.3418 | 0.3418 | 0.0 | 0.33 Other | | 0.0572 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127964 ave 127964 max 127964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127964 Ave neighs/atom = 63.982 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.472525416254, Press = -0.200348294670262 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -3635.5887 -3635.5887 -3716.745 -3716.745 314.08297 314.08297 41796.636 41796.636 510.82974 510.82974 203000 -3629.7529 -3629.7529 -3712.1149 -3712.1149 318.74931 318.74931 42067.801 42067.801 -125.39247 -125.39247 Loop time of 104.708 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.085 hours/ns, 9.550 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.68 | 103.68 | 103.68 | 0.0 | 99.02 Neigh | 0.53802 | 0.53802 | 0.53802 | 0.0 | 0.51 Comm | 0.09308 | 0.09308 | 0.09308 | 0.0 | 0.09 Output | 0.00050385 | 0.00050385 | 0.00050385 | 0.0 | 0.00 Modify | 0.34115 | 0.34115 | 0.34115 | 0.0 | 0.33 Other | | 0.05704 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127600 ave 127600 max 127600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127600 Ave neighs/atom = 63.8 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.46274656808, Press = 0.0809290971321113 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -3629.7529 -3629.7529 -3712.1149 -3712.1149 318.74931 318.74931 42067.801 42067.801 -125.39247 -125.39247 204000 -3632.1582 -3632.1582 -3713.3024 -3713.3024 314.03653 314.03653 42195.035 42195.035 -526.18802 -526.18802 Loop time of 104.591 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.053 hours/ns, 9.561 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.56 | 103.56 | 103.56 | 0.0 | 99.02 Neigh | 0.5352 | 0.5352 | 0.5352 | 0.0 | 0.51 Comm | 0.091794 | 0.091794 | 0.091794 | 0.0 | 0.09 Output | 0.00020606 | 0.00020606 | 0.00020606 | 0.0 | 0.00 Modify | 0.34257 | 0.34257 | 0.34257 | 0.0 | 0.33 Other | | 0.05679 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126862 ave 126862 max 126862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126862 Ave neighs/atom = 63.431 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.447676585975, Press = -0.234662903055558 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -3632.1582 -3632.1582 -3713.3024 -3713.3024 314.03653 314.03653 42195.035 42195.035 -526.18802 -526.18802 205000 -3633.5263 -3633.5263 -3713.4381 -3713.4381 309.26709 309.26709 41937.036 41937.036 311.54605 311.54605 Loop time of 104.51 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.030 hours/ns, 9.568 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.51 | 103.51 | 103.51 | 0.0 | 99.04 Neigh | 0.51217 | 0.51217 | 0.51217 | 0.0 | 0.49 Comm | 0.092496 | 0.092496 | 0.092496 | 0.0 | 0.09 Output | 0.00016178 | 0.00016178 | 0.00016178 | 0.0 | 0.00 Modify | 0.34212 | 0.34212 | 0.34212 | 0.0 | 0.33 Other | | 0.05723 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127380 ave 127380 max 127380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127380 Ave neighs/atom = 63.69 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.445694272845, Press = -0.31149672471796 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -3633.5263 -3633.5263 -3713.4381 -3713.4381 309.26709 309.26709 41937.036 41937.036 311.54605 311.54605 206000 -3631.0547 -3631.0547 -3712.7245 -3712.7245 316.07051 316.07051 42002.476 42002.476 181.79743 181.79743 Loop time of 107.634 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.898 hours/ns, 9.291 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.57 | 106.57 | 106.57 | 0.0 | 99.01 Neigh | 0.55714 | 0.55714 | 0.55714 | 0.0 | 0.52 Comm | 0.094514 | 0.094514 | 0.094514 | 0.0 | 0.09 Output | 0.00016942 | 0.00016942 | 0.00016942 | 0.0 | 0.00 Modify | 0.35067 | 0.35067 | 0.35067 | 0.0 | 0.33 Other | | 0.05834 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805 ave 3805 max 3805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127474 ave 127474 max 127474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127474 Ave neighs/atom = 63.737 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.446983239523, Press = -0.126007687228408 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -3631.0547 -3631.0547 -3712.7245 -3712.7245 316.07051 316.07051 42002.476 42002.476 181.79743 181.79743 207000 -3634.1738 -3634.1738 -3715.6995 -3715.6995 315.51296 315.51296 42108.777 42108.777 -361.78495 -361.78495 Loop time of 105.569 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.325 hours/ns, 9.472 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.53 | 104.53 | 104.53 | 0.0 | 99.02 Neigh | 0.54431 | 0.54431 | 0.54431 | 0.0 | 0.52 Comm | 0.092002 | 0.092002 | 0.092002 | 0.0 | 0.09 Output | 0.00016041 | 0.00016041 | 0.00016041 | 0.0 | 0.00 Modify | 0.34551 | 0.34551 | 0.34551 | 0.0 | 0.33 Other | | 0.05752 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127056 ave 127056 max 127056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127056 Ave neighs/atom = 63.528 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.449978500166, Press = -0.0829311743432417 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -3634.1738 -3634.1738 -3715.6995 -3715.6995 315.51296 315.51296 42108.777 42108.777 -361.78495 -361.78495 208000 -3631.867 -3631.867 -3714.3778 -3714.3778 319.32555 319.32555 42137.14 42137.14 -327.48274 -327.48274 Loop time of 104.996 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.166 hours/ns, 9.524 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.99 | 103.99 | 103.99 | 0.0 | 99.04 Neigh | 0.51653 | 0.51653 | 0.51653 | 0.0 | 0.49 Comm | 0.092514 | 0.092514 | 0.092514 | 0.0 | 0.09 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.34438 | 0.34438 | 0.34438 | 0.0 | 0.33 Other | | 0.05748 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126940 ave 126940 max 126940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126940 Ave neighs/atom = 63.47 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.446016556628, Press = -0.251543973256712 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -3631.867 -3631.867 -3714.3778 -3714.3778 319.32555 319.32555 42137.14 42137.14 -327.48274 -327.48274 209000 -3634.3209 -3634.3209 -3715.8341 -3715.8341 315.4644 315.4644 41885.294 41885.294 390.61928 390.61928 Loop time of 104.579 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.050 hours/ns, 9.562 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.58 | 103.58 | 103.58 | 0.0 | 99.04 Neigh | 0.51018 | 0.51018 | 0.51018 | 0.0 | 0.49 Comm | 0.092276 | 0.092276 | 0.092276 | 0.0 | 0.09 Output | 0.00016208 | 0.00016208 | 0.00016208 | 0.0 | 0.00 Modify | 0.3419 | 0.3419 | 0.3419 | 0.0 | 0.33 Other | | 0.05765 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127224 ave 127224 max 127224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127224 Ave neighs/atom = 63.612 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.444274446141, Press = -0.200923482938973 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -3634.3209 -3634.3209 -3715.8341 -3715.8341 315.4644 315.4644 41885.294 41885.294 390.61928 390.61928 210000 -3623.1473 -3623.1473 -3706.1849 -3706.1849 321.36402 321.36402 42001.146 42001.146 295.58504 295.58504 Loop time of 105.611 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.337 hours/ns, 9.469 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.57 | 104.57 | 104.57 | 0.0 | 99.02 Neigh | 0.54149 | 0.54149 | 0.54149 | 0.0 | 0.51 Comm | 0.092683 | 0.092683 | 0.092683 | 0.0 | 0.09 Output | 0.00016147 | 0.00016147 | 0.00016147 | 0.0 | 0.00 Modify | 0.34562 | 0.34562 | 0.34562 | 0.0 | 0.33 Other | | 0.05751 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.97 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.45820704977, Press = 0.00116602522594921 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -3623.1473 -3623.1473 -3706.1849 -3706.1849 321.36402 321.36402 42001.146 42001.146 295.58504 295.58504 211000 -3633.8994 -3633.8994 -3713.6102 -3713.6102 308.48896 308.48896 42124.669 42124.669 -394.51565 -394.51565 Loop time of 105.287 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.246 hours/ns, 9.498 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.25 | 104.25 | 104.25 | 0.0 | 99.02 Neigh | 0.54123 | 0.54123 | 0.54123 | 0.0 | 0.51 Comm | 0.092198 | 0.092198 | 0.092198 | 0.0 | 0.09 Output | 0.00017034 | 0.00017034 | 0.00017034 | 0.0 | 0.00 Modify | 0.3451 | 0.3451 | 0.3451 | 0.0 | 0.33 Other | | 0.05672 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127318 ave 127318 max 127318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127318 Ave neighs/atom = 63.659 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.466472459976, Press = -0.13780412798146 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -3633.8994 -3633.8994 -3713.6102 -3713.6102 308.48896 308.48896 42124.669 42124.669 -394.51565 -394.51565 212000 -3632.249 -3632.249 -3712.2721 -3712.2721 309.69753 309.69753 42024.44 42024.44 -7.835867 -7.835867 Loop time of 105.584 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.329 hours/ns, 9.471 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.57 | 104.57 | 104.57 | 0.0 | 99.04 Neigh | 0.51923 | 0.51923 | 0.51923 | 0.0 | 0.49 Comm | 0.09271 | 0.09271 | 0.09271 | 0.0 | 0.09 Output | 0.00016478 | 0.00016478 | 0.00016478 | 0.0 | 0.00 Modify | 0.34538 | 0.34538 | 0.34538 | 0.0 | 0.33 Other | | 0.05681 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127326 ave 127326 max 127326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127326 Ave neighs/atom = 63.663 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.463364242347, Press = -0.296058536510638 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -3632.249 -3632.249 -3712.2721 -3712.2721 309.69753 309.69753 42024.44 42024.44 -7.835867 -7.835867 213000 -3634.7101 -3634.7101 -3715.2031 -3715.2031 311.51625 311.51625 41880.067 41880.067 447.54392 447.54392 Loop time of 104.994 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.165 hours/ns, 9.524 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.98 | 103.98 | 103.98 | 0.0 | 99.04 Neigh | 0.51582 | 0.51582 | 0.51582 | 0.0 | 0.49 Comm | 0.092593 | 0.092593 | 0.092593 | 0.0 | 0.09 Output | 0.00016075 | 0.00016075 | 0.00016075 | 0.0 | 0.00 Modify | 0.34391 | 0.34391 | 0.34391 | 0.0 | 0.33 Other | | 0.05747 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127446 ave 127446 max 127446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127446 Ave neighs/atom = 63.723 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.46320010701, Press = -0.210716001250315 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -3634.7101 -3634.7101 -3715.2031 -3715.2031 311.51625 311.51625 41880.067 41880.067 447.54392 447.54392 214000 -3630.7029 -3630.7029 -3715.1541 -3715.1541 326.83485 326.83485 42167.197 42167.197 -333.11862 -333.11862 Loop time of 104.786 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.107 hours/ns, 9.543 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.76 | 103.76 | 103.76 | 0.0 | 99.02 Neigh | 0.53561 | 0.53561 | 0.53561 | 0.0 | 0.51 Comm | 0.092077 | 0.092077 | 0.092077 | 0.0 | 0.09 Output | 0.00016089 | 0.00016089 | 0.00016089 | 0.0 | 0.00 Modify | 0.3426 | 0.3426 | 0.3426 | 0.0 | 0.33 Other | | 0.05709 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127092 ave 127092 max 127092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127092 Ave neighs/atom = 63.546 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.454750884635, Press = -0.0442684139968833 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -3630.7029 -3630.7029 -3715.1541 -3715.1541 326.83485 326.83485 42167.197 42167.197 -333.11862 -333.11862 215000 -3633.7662 -3633.7662 -3715.6345 -3715.6345 316.83886 316.83886 42197.385 42197.385 -532.93386 -532.93386 Loop time of 104.5 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.028 hours/ns, 9.569 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.48 | 103.48 | 103.48 | 0.0 | 99.02 Neigh | 0.53536 | 0.53536 | 0.53536 | 0.0 | 0.51 Comm | 0.092183 | 0.092183 | 0.092183 | 0.0 | 0.09 Output | 0.00015989 | 0.00015989 | 0.00015989 | 0.0 | 0.00 Modify | 0.34024 | 0.34024 | 0.34024 | 0.0 | 0.33 Other | | 0.05718 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126684 ave 126684 max 126684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126684 Ave neighs/atom = 63.342 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.451166649646, Press = -0.29594976180291 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -3633.7662 -3633.7662 -3715.6345 -3715.6345 316.83886 316.83886 42197.385 42197.385 -532.93386 -532.93386 216000 -3630.0792 -3630.0792 -3713.64 -3713.64 323.38889 323.38889 42006.004 42006.004 161.49395 161.49395 Loop time of 104.68 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.078 hours/ns, 9.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.65 | 103.65 | 103.65 | 0.0 | 99.02 Neigh | 0.53496 | 0.53496 | 0.53496 | 0.0 | 0.51 Comm | 0.092822 | 0.092822 | 0.092822 | 0.0 | 0.09 Output | 0.00022707 | 0.00022707 | 0.00022707 | 0.0 | 0.00 Modify | 0.34246 | 0.34246 | 0.34246 | 0.0 | 0.33 Other | | 0.05709 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127340 ave 127340 max 127340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127340 Ave neighs/atom = 63.67 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.458623872795, Press = -0.305935886514866 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -3630.0792 -3630.0792 -3713.64 -3713.64 323.38889 323.38889 42006.004 42006.004 161.49395 161.49395 217000 -3631.9105 -3631.9105 -3715.0821 -3715.0821 321.88263 321.88263 42028.777 42028.777 -61.875914 -61.875914 Loop time of 111.077 on 1 procs for 1000 steps with 2000 atoms Performance: 0.778 ns/day, 30.855 hours/ns, 9.003 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.99 | 109.99 | 109.99 | 0.0 | 99.02 Neigh | 0.56775 | 0.56775 | 0.56775 | 0.0 | 0.51 Comm | 0.097787 | 0.097787 | 0.097787 | 0.0 | 0.09 Output | 0.00021218 | 0.00021218 | 0.00021218 | 0.0 | 0.00 Modify | 0.35982 | 0.35982 | 0.35982 | 0.0 | 0.32 Other | | 0.05882 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127268 ave 127268 max 127268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127268 Ave neighs/atom = 63.634 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.452920890382, Press = -0.0602394406725122 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -3631.9105 -3631.9105 -3715.0821 -3715.0821 321.88263 321.88263 42028.777 42028.777 -61.875914 -61.875914 218000 -3632.3757 -3632.3757 -3711.5852 -3711.5852 306.54907 306.54907 42122.098 42122.098 -281.47448 -281.47448 Loop time of 105.887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.413 hours/ns, 9.444 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.84 | 104.84 | 104.84 | 0.0 | 99.02 Neigh | 0.54517 | 0.54517 | 0.54517 | 0.0 | 0.51 Comm | 0.093346 | 0.093346 | 0.093346 | 0.0 | 0.09 Output | 0.00016106 | 0.00016106 | 0.00016106 | 0.0 | 0.00 Modify | 0.34586 | 0.34586 | 0.34586 | 0.0 | 0.33 Other | | 0.05776 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3724 ave 3724 max 3724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127216 ave 127216 max 127216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127216 Ave neighs/atom = 63.608 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.456079775602, Press = -0.256906032849641 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -3632.3757 -3632.3757 -3711.5852 -3711.5852 306.54907 306.54907 42122.098 42122.098 -281.47448 -281.47448 219000 -3636.2312 -3636.2312 -3715.8282 -3715.8282 308.04862 308.04862 41895.949 41895.949 287.17226 287.17226 Loop time of 105.565 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.324 hours/ns, 9.473 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.53 | 104.53 | 104.53 | 0.0 | 99.02 Neigh | 0.54149 | 0.54149 | 0.54149 | 0.0 | 0.51 Comm | 0.093375 | 0.093375 | 0.093375 | 0.0 | 0.09 Output | 0.00016108 | 0.00016108 | 0.00016108 | 0.0 | 0.00 Modify | 0.34598 | 0.34598 | 0.34598 | 0.0 | 0.33 Other | | 0.05713 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127480 ave 127480 max 127480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127480 Ave neighs/atom = 63.74 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.44752025457, Press = -0.313615223769193 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -3636.2312 -3636.2312 -3715.8282 -3715.8282 308.04862 308.04862 41895.949 41895.949 287.17226 287.17226 220000 -3631.9854 -3631.9854 -3711.6113 -3711.6113 308.16056 308.16056 41975.984 41975.984 162.69399 162.69399 Loop time of 105.846 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.402 hours/ns, 9.448 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.83 | 104.83 | 104.83 | 0.0 | 99.04 Neigh | 0.51901 | 0.51901 | 0.51901 | 0.0 | 0.49 Comm | 0.092675 | 0.092675 | 0.092675 | 0.0 | 0.09 Output | 0.00016146 | 0.00016146 | 0.00016146 | 0.0 | 0.00 Modify | 0.34595 | 0.34595 | 0.34595 | 0.0 | 0.33 Other | | 0.05749 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127434 ave 127434 max 127434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127434 Ave neighs/atom = 63.717 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.430728782911, Press = -0.099773037175179 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -3631.9854 -3631.9854 -3711.6113 -3711.6113 308.16056 308.16056 41975.984 41975.984 162.69399 162.69399 221000 -3635.1427 -3635.1427 -3714.6885 -3714.6885 307.85014 307.85014 42016.925 42016.925 -14.229692 -14.229692 Loop time of 104.481 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.022 hours/ns, 9.571 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.46 | 103.46 | 103.46 | 0.0 | 99.02 Neigh | 0.53519 | 0.53519 | 0.53519 | 0.0 | 0.51 Comm | 0.091428 | 0.091428 | 0.091428 | 0.0 | 0.09 Output | 0.00015957 | 0.00015957 | 0.00015957 | 0.0 | 0.00 Modify | 0.3413 | 0.3413 | 0.3413 | 0.0 | 0.33 Other | | 0.05733 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3726 ave 3726 max 3726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127186 ave 127186 max 127186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127186 Ave neighs/atom = 63.593 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.425281313588, Press = -0.156652543155284 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -3635.1427 -3635.1427 -3714.6885 -3714.6885 307.85014 307.85014 42016.925 42016.925 -14.229692 -14.229692 222000 -3634.2358 -3634.2358 -3714.3422 -3714.3422 310.02011 310.02011 42098.185 42098.185 -296.37263 -296.37263 Loop time of 104.66 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.072 hours/ns, 9.555 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.63 | 103.63 | 103.63 | 0.0 | 99.02 Neigh | 0.53651 | 0.53651 | 0.53651 | 0.0 | 0.51 Comm | 0.091977 | 0.091977 | 0.091977 | 0.0 | 0.09 Output | 0.00016067 | 0.00016067 | 0.00016067 | 0.0 | 0.00 Modify | 0.34413 | 0.34413 | 0.34413 | 0.0 | 0.33 Other | | 0.05724 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127228 ave 127228 max 127228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127228 Ave neighs/atom = 63.614 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.428470802534, Press = -0.076388517475871 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -3634.2358 -3634.2358 -3714.3422 -3714.3422 310.02011 310.02011 42098.185 42098.185 -296.37263 -296.37263 223000 -3635.2975 -3635.2975 -3714.9999 -3714.9999 308.45668 308.45668 42124.866 42124.866 -471.36717 -471.36717 Loop time of 105.483 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.301 hours/ns, 9.480 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.47 | 104.47 | 104.47 | 0.0 | 99.04 Neigh | 0.51917 | 0.51917 | 0.51917 | 0.0 | 0.49 Comm | 0.092009 | 0.092009 | 0.092009 | 0.0 | 0.09 Output | 0.00016095 | 0.00016095 | 0.00016095 | 0.0 | 0.00 Modify | 0.34483 | 0.34483 | 0.34483 | 0.0 | 0.33 Other | | 0.05744 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126880 ave 126880 max 126880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126880 Ave neighs/atom = 63.44 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.432862955096, Press = -0.401547139755597 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -3635.2975 -3635.2975 -3714.9999 -3714.9999 308.45668 308.45668 42124.866 42124.866 -471.36717 -471.36717 224000 -3629.8331 -3629.8331 -3712.135 -3712.135 318.51701 318.51701 41927.339 41927.339 434.98978 434.98978 Loop time of 104.589 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.053 hours/ns, 9.561 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.56 | 103.56 | 103.56 | 0.0 | 99.01 Neigh | 0.54103 | 0.54103 | 0.54103 | 0.0 | 0.52 Comm | 0.091652 | 0.091652 | 0.091652 | 0.0 | 0.09 Output | 0.00024227 | 0.00024227 | 0.00024227 | 0.0 | 0.00 Modify | 0.34131 | 0.34131 | 0.34131 | 0.0 | 0.33 Other | | 0.05645 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127410 ave 127410 max 127410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127410 Ave neighs/atom = 63.705 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.434643726117, Press = -0.35130792070299 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -3629.8331 -3629.8331 -3712.135 -3712.135 318.51701 318.51701 41927.339 41927.339 434.98978 434.98978 225000 -3634.4378 -3634.4378 -3713.3665 -3713.3665 305.46247 305.46247 41914.002 41914.002 310.46801 310.46801 Loop time of 107.57 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.881 hours/ns, 9.296 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.54 | 106.54 | 106.54 | 0.0 | 99.04 Neigh | 0.52888 | 0.52888 | 0.52888 | 0.0 | 0.49 Comm | 0.093883 | 0.093883 | 0.093883 | 0.0 | 0.09 Output | 0.00018021 | 0.00018021 | 0.00018021 | 0.0 | 0.00 Modify | 0.34941 | 0.34941 | 0.34941 | 0.0 | 0.32 Other | | 0.05772 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127432 ave 127432 max 127432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127432 Ave neighs/atom = 63.716 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.440346442832, Press = -0.0854943412159704 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -3634.4378 -3634.4378 -3713.3665 -3713.3665 305.46247 305.46247 41914.002 41914.002 310.46801 310.46801 226000 -3631.9241 -3631.9241 -3714.4133 -3714.4133 319.24163 319.24163 42124.847 42124.847 -291.2514 -291.2514 Loop time of 104.798 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.110 hours/ns, 9.542 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.77 | 103.77 | 103.77 | 0.0 | 99.02 Neigh | 0.53736 | 0.53736 | 0.53736 | 0.0 | 0.51 Comm | 0.093058 | 0.093058 | 0.093058 | 0.0 | 0.09 Output | 0.0001601 | 0.0001601 | 0.0001601 | 0.0 | 0.00 Modify | 0.34272 | 0.34272 | 0.34272 | 0.0 | 0.33 Other | | 0.05744 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126964 ave 126964 max 126964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126964 Ave neighs/atom = 63.482 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.43725654959, Press = -0.235879497397055 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -3631.9241 -3631.9241 -3714.4133 -3714.4133 319.24163 319.24163 42124.847 42124.847 -291.2514 -291.2514 227000 -3630.1424 -3630.1424 -3711.3745 -3711.3745 314.37645 314.37645 41950.035 41950.035 405.5468 405.5468 Loop time of 106.484 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.579 hours/ns, 9.391 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.46 | 105.46 | 105.46 | 0.0 | 99.04 Neigh | 0.52168 | 0.52168 | 0.52168 | 0.0 | 0.49 Comm | 0.092771 | 0.092771 | 0.092771 | 0.0 | 0.09 Output | 0.00016106 | 0.00016106 | 0.00016106 | 0.0 | 0.00 Modify | 0.3471 | 0.3471 | 0.3471 | 0.0 | 0.33 Other | | 0.05726 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127214 ave 127214 max 127214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127214 Ave neighs/atom = 63.607 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.442213015519, Press = -0.219962893670086 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -3630.1424 -3630.1424 -3711.3745 -3711.3745 314.37645 314.37645 41950.035 41950.035 405.5468 405.5468 228000 -3632.7693 -3632.7693 -3714.8138 -3714.8138 317.52059 317.52059 42078.53 42078.53 -205.43074 -205.43074 Loop time of 104.393 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 28.998 hours/ns, 9.579 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.36 | 103.36 | 103.36 | 0.0 | 99.02 Neigh | 0.5373 | 0.5373 | 0.5373 | 0.0 | 0.51 Comm | 0.09158 | 0.09158 | 0.09158 | 0.0 | 0.09 Output | 0.00016041 | 0.00016041 | 0.00016041 | 0.0 | 0.00 Modify | 0.34159 | 0.34159 | 0.34159 | 0.0 | 0.33 Other | | 0.05746 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127172 ave 127172 max 127172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127172 Ave neighs/atom = 63.586 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.451475184424, Press = -0.136601950205164 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -3632.7693 -3632.7693 -3714.8138 -3714.8138 317.52059 317.52059 42078.53 42078.53 -205.43074 -205.43074 229000 -3628.7926 -3628.7926 -3709.6502 -3709.6502 312.92763 312.92763 42218.135 42218.135 -511.66936 -511.66936 Loop time of 106.439 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.566 hours/ns, 9.395 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.4 | 105.4 | 105.4 | 0.0 | 99.02 Neigh | 0.5428 | 0.5428 | 0.5428 | 0.0 | 0.51 Comm | 0.093152 | 0.093152 | 0.093152 | 0.0 | 0.09 Output | 0.00020209 | 0.00020209 | 0.00020209 | 0.0 | 0.00 Modify | 0.34759 | 0.34759 | 0.34759 | 0.0 | 0.33 Other | | 0.05766 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127168 ave 127168 max 127168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127168 Ave neighs/atom = 63.584 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.451251833261, Press = -0.193790803133088 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -3628.7926 -3628.7926 -3709.6502 -3709.6502 312.92763 312.92763 42218.135 42218.135 -511.66936 -511.66936 230000 -3632.3756 -3632.3756 -3714.0272 -3714.0272 316.00002 316.00002 42030.567 42030.567 -80.405623 -80.405623 Loop time of 104.477 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.021 hours/ns, 9.571 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.45 | 103.45 | 103.45 | 0.0 | 99.02 Neigh | 0.53443 | 0.53443 | 0.53443 | 0.0 | 0.51 Comm | 0.092111 | 0.092111 | 0.092111 | 0.0 | 0.09 Output | 0.00016139 | 0.00016139 | 0.00016139 | 0.0 | 0.00 Modify | 0.34258 | 0.34258 | 0.34258 | 0.0 | 0.33 Other | | 0.05696 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127194 ave 127194 max 127194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127194 Ave neighs/atom = 63.597 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.460661911855, Press = -0.32253882682099 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -3632.3756 -3632.3756 -3714.0272 -3714.0272 316.00002 316.00002 42030.567 42030.567 -80.405623 -80.405623 231000 -3633.8355 -3633.8355 -3716.3899 -3716.3899 319.49402 319.49402 41712.728 41712.728 1005.5353 1005.5353 Loop time of 105.418 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.283 hours/ns, 9.486 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.39 | 104.39 | 104.39 | 0.0 | 99.02 Neigh | 0.53797 | 0.53797 | 0.53797 | 0.0 | 0.51 Comm | 0.092937 | 0.092937 | 0.092937 | 0.0 | 0.09 Output | 0.00016104 | 0.00016104 | 0.00016104 | 0.0 | 0.00 Modify | 0.34217 | 0.34217 | 0.34217 | 0.0 | 0.32 Other | | 0.05723 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.97 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.460128461288, Press = -0.161238373241453 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -3633.8355 -3633.8355 -3716.3899 -3716.3899 319.49402 319.49402 41712.728 41712.728 1005.5353 1005.5353 232000 -3630.6779 -3630.6779 -3713.5255 -3713.5255 320.6291 320.6291 42082.391 42082.391 -249.22985 -249.22985 Loop time of 106.339 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.539 hours/ns, 9.404 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.29 | 105.29 | 105.29 | 0.0 | 99.02 Neigh | 0.54652 | 0.54652 | 0.54652 | 0.0 | 0.51 Comm | 0.094931 | 0.094931 | 0.094931 | 0.0 | 0.09 Output | 0.00016934 | 0.00016934 | 0.00016934 | 0.0 | 0.00 Modify | 0.34533 | 0.34533 | 0.34533 | 0.0 | 0.32 Other | | 0.05761 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127334 ave 127334 max 127334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127334 Ave neighs/atom = 63.667 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.446911042576, Press = 0.0720549524113185 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -3630.6779 -3630.6779 -3713.5255 -3713.5255 320.6291 320.6291 42082.391 42082.391 -249.22985 -249.22985 233000 -3632.6252 -3632.6252 -3714.0226 -3714.0226 315.01623 315.01623 42193.045 42193.045 -553.85981 -553.85981 Loop time of 104.762 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.101 hours/ns, 9.545 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.73 | 103.73 | 103.73 | 0.0 | 99.02 Neigh | 0.5391 | 0.5391 | 0.5391 | 0.0 | 0.51 Comm | 0.092907 | 0.092907 | 0.092907 | 0.0 | 0.09 Output | 0.00016077 | 0.00016077 | 0.00016077 | 0.0 | 0.00 Modify | 0.34271 | 0.34271 | 0.34271 | 0.0 | 0.33 Other | | 0.05659 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126930 ave 126930 max 126930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126930 Ave neighs/atom = 63.465 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.436340986436, Press = -0.185526471458531 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -3632.6252 -3632.6252 -3714.0226 -3714.0226 315.01623 315.01623 42193.045 42193.045 -553.85981 -553.85981 234000 -3633.0997 -3633.0997 -3713.396 -3713.396 310.75482 310.75482 42087.672 42087.672 -228.58982 -228.58982 Loop time of 105.664 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.351 hours/ns, 9.464 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.63 | 104.63 | 104.63 | 0.0 | 99.02 Neigh | 0.54227 | 0.54227 | 0.54227 | 0.0 | 0.51 Comm | 0.093183 | 0.093183 | 0.093183 | 0.0 | 0.09 Output | 0.00015863 | 0.00015863 | 0.00015863 | 0.0 | 0.00 Modify | 0.34592 | 0.34592 | 0.34592 | 0.0 | 0.33 Other | | 0.05698 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3750 ave 3750 max 3750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127160 ave 127160 max 127160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127160 Ave neighs/atom = 63.58 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.429355748258, Press = -0.301425755823444 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -3633.0997 -3633.0997 -3713.396 -3713.396 310.75482 310.75482 42087.672 42087.672 -228.58982 -228.58982 235000 -3633.3682 -3633.3682 -3714.1116 -3714.1116 312.48539 312.48539 41900.725 41900.725 219.42081 219.42081 Loop time of 106.472 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.576 hours/ns, 9.392 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.43 | 105.43 | 105.43 | 0.0 | 99.02 Neigh | 0.547 | 0.547 | 0.547 | 0.0 | 0.51 Comm | 0.093264 | 0.093264 | 0.093264 | 0.0 | 0.09 Output | 0.00021117 | 0.00021117 | 0.00021117 | 0.0 | 0.00 Modify | 0.34656 | 0.34656 | 0.34656 | 0.0 | 0.33 Other | | 0.05709 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127668 ave 127668 max 127668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127668 Ave neighs/atom = 63.834 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.430135369563, Press = -0.325177508183397 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -3633.3682 -3633.3682 -3714.1116 -3714.1116 312.48539 312.48539 41900.725 41900.725 219.42081 219.42081 236000 -3630.6608 -3630.6608 -3711.9331 -3711.9331 314.53203 314.53203 41952.229 41952.229 247.71393 247.71393 Loop time of 105.204 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.223 hours/ns, 9.505 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.22 | 104.22 | 104.22 | 0.0 | 99.07 Neigh | 0.4887 | 0.4887 | 0.4887 | 0.0 | 0.46 Comm | 0.091871 | 0.091871 | 0.091871 | 0.0 | 0.09 Output | 0.00016105 | 0.00016105 | 0.00016105 | 0.0 | 0.00 Modify | 0.34354 | 0.34354 | 0.34354 | 0.0 | 0.33 Other | | 0.05742 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3844 ave 3844 max 3844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127496 ave 127496 max 127496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127496 Ave neighs/atom = 63.748 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 313.420360933065, Press = -0.0845563997112807 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -3630.6608 -3630.6608 -3711.9331 -3711.9331 314.53203 314.53203 41952.229 41952.229 247.71393 247.71393 237000 -3633.4996 -3633.4996 -3712.0308 -3712.0308 303.92382 303.92382 42066.639 42066.639 -135.57927 -135.57927 Loop time of 106.359 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.544 hours/ns, 9.402 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.33 | 105.33 | 105.33 | 0.0 | 99.04 Neigh | 0.52744 | 0.52744 | 0.52744 | 0.0 | 0.50 Comm | 0.093485 | 0.093485 | 0.093485 | 0.0 | 0.09 Output | 0.00020419 | 0.00020419 | 0.00020419 | 0.0 | 0.00 Modify | 0.34809 | 0.34809 | 0.34809 | 0.0 | 0.33 Other | | 0.05712 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3675 ave 3675 max 3675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127344 ave 127344 max 127344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127344 Ave neighs/atom = 63.672 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.41460755777, Press = -0.19204918121818 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -3633.4996 -3633.4996 -3712.0308 -3712.0308 303.92382 303.92382 42066.639 42066.639 -135.57927 -135.57927 238000 -3635.224 -3635.224 -3716.4391 -3716.4391 314.311 314.311 42028.01 42028.01 -129.28772 -129.28772 Loop time of 105.379 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.272 hours/ns, 9.490 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.34 | 104.34 | 104.34 | 0.0 | 99.02 Neigh | 0.54375 | 0.54375 | 0.54375 | 0.0 | 0.52 Comm | 0.093725 | 0.093725 | 0.093725 | 0.0 | 0.09 Output | 0.00016062 | 0.00016062 | 0.00016062 | 0.0 | 0.00 Modify | 0.34261 | 0.34261 | 0.34261 | 0.0 | 0.33 Other | | 0.05707 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127240 ave 127240 max 127240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127240 Ave neighs/atom = 63.62 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.402269198764, Press = -0.224155994346497 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -3635.224 -3635.224 -3716.4391 -3716.4391 314.311 314.311 42028.01 42028.01 -129.28772 -129.28772 239000 -3631.0817 -3631.0817 -3713.3803 -3713.3803 318.50399 318.50399 42024.908 42024.908 36.509726 36.509726 Loop time of 106.142 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.484 hours/ns, 9.421 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.1 | 105.1 | 105.1 | 0.0 | 99.02 Neigh | 0.54645 | 0.54645 | 0.54645 | 0.0 | 0.51 Comm | 0.093963 | 0.093963 | 0.093963 | 0.0 | 0.09 Output | 0.0001691 | 0.0001691 | 0.0001691 | 0.0 | 0.00 Modify | 0.34671 | 0.34671 | 0.34671 | 0.0 | 0.33 Other | | 0.05717 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127280 ave 127280 max 127280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127280 Ave neighs/atom = 63.64 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.397716431108, Press = -0.231939608090709 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -3631.0817 -3631.0817 -3713.3803 -3713.3803 318.50399 318.50399 42024.908 42024.908 36.509726 36.509726 240000 -3634.4026 -3634.4026 -3714.8739 -3714.8739 311.43251 311.43251 41909.18 41909.18 339.22853 339.22853 Loop time of 105.103 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.195 hours/ns, 9.515 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.1 | 104.1 | 104.1 | 0.0 | 99.04 Neigh | 0.51333 | 0.51333 | 0.51333 | 0.0 | 0.49 Comm | 0.091771 | 0.091771 | 0.091771 | 0.0 | 0.09 Output | 0.00016149 | 0.00016149 | 0.00016149 | 0.0 | 0.00 Modify | 0.34396 | 0.34396 | 0.34396 | 0.0 | 0.33 Other | | 0.05698 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127532 ave 127532 max 127532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127532 Ave neighs/atom = 63.766 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.393395416371, Press = -0.200977579563441 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -3634.4026 -3634.4026 -3714.8739 -3714.8739 311.43251 311.43251 41909.18 41909.18 339.22853 339.22853 241000 -3629.5366 -3629.5366 -3711.4158 -3711.4158 316.88097 316.88097 42015.638 42015.638 160.56475 160.56475 Loop time of 104.579 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.050 hours/ns, 9.562 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.55 | 103.55 | 103.55 | 0.0 | 99.02 Neigh | 0.53484 | 0.53484 | 0.53484 | 0.0 | 0.51 Comm | 0.092578 | 0.092578 | 0.092578 | 0.0 | 0.09 Output | 0.00016161 | 0.00016161 | 0.00016161 | 0.0 | 0.00 Modify | 0.34132 | 0.34132 | 0.34132 | 0.0 | 0.33 Other | | 0.05706 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127398 ave 127398 max 127398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127398 Ave neighs/atom = 63.699 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.399492108296, Press = -0.146343830938493 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -3629.5366 -3629.5366 -3711.4158 -3711.4158 316.88097 316.88097 42015.638 42015.638 160.56475 160.56475 242000 -3631.2829 -3631.2829 -3714.3863 -3714.3863 321.61868 321.61868 42122.043 42122.043 -253.01008 -253.01008 Loop time of 104.751 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.097 hours/ns, 9.546 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.74 | 103.74 | 103.74 | 0.0 | 99.04 Neigh | 0.51396 | 0.51396 | 0.51396 | 0.0 | 0.49 Comm | 0.091906 | 0.091906 | 0.091906 | 0.0 | 0.09 Output | 0.00016238 | 0.00016238 | 0.00016238 | 0.0 | 0.00 Modify | 0.34398 | 0.34398 | 0.34398 | 0.0 | 0.33 Other | | 0.05675 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127336 ave 127336 max 127336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127336 Ave neighs/atom = 63.668 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.397446682528, Press = -0.0189613974352366 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -3631.2829 -3631.2829 -3714.3863 -3714.3863 321.61868 321.61868 42122.043 42122.043 -253.01008 -253.01008 243000 -3637.2077 -3637.2077 -3715.4312 -3715.4312 302.73271 302.73271 42048.601 42048.601 -169.61294 -169.61294 Loop time of 104.496 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.027 hours/ns, 9.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.47 | 103.47 | 103.47 | 0.0 | 99.02 Neigh | 0.53507 | 0.53507 | 0.53507 | 0.0 | 0.51 Comm | 0.092659 | 0.092659 | 0.092659 | 0.0 | 0.09 Output | 0.00016155 | 0.00016155 | 0.00016155 | 0.0 | 0.00 Modify | 0.34171 | 0.34171 | 0.34171 | 0.0 | 0.33 Other | | 0.05679 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127104 ave 127104 max 127104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127104 Ave neighs/atom = 63.552 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.389653878479, Press = -0.202203542437522 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -3637.2077 -3637.2077 -3715.4312 -3715.4312 302.73271 302.73271 42048.601 42048.601 -169.61294 -169.61294 244000 -3632.1486 -3632.1486 -3713.8734 -3713.8734 316.28329 316.28329 42082.796 42082.796 -76.618605 -76.618605 Loop time of 104.603 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.056 hours/ns, 9.560 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.6 | 103.6 | 103.6 | 0.0 | 99.04 Neigh | 0.51237 | 0.51237 | 0.51237 | 0.0 | 0.49 Comm | 0.092429 | 0.092429 | 0.092429 | 0.0 | 0.09 Output | 0.00015864 | 0.00015864 | 0.00015864 | 0.0 | 0.00 Modify | 0.34014 | 0.34014 | 0.34014 | 0.0 | 0.33 Other | | 0.05715 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126980 ave 126980 max 126980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126980 Ave neighs/atom = 63.49 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.376261232, Press = -0.222486591783756 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -3632.1486 -3632.1486 -3713.8734 -3713.8734 316.28329 316.28329 42082.796 42082.796 -76.618605 -76.618605 245000 -3632.2787 -3632.2787 -3713.5783 -3713.5783 314.63787 314.63787 42010.831 42010.831 70.510939 70.510939 Loop time of 108.142 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.040 hours/ns, 9.247 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.08 | 107.08 | 107.08 | 0.0 | 99.02 Neigh | 0.5552 | 0.5552 | 0.5552 | 0.0 | 0.51 Comm | 0.095196 | 0.095196 | 0.095196 | 0.0 | 0.09 Output | 0.00022022 | 0.00022022 | 0.00022022 | 0.0 | 0.00 Modify | 0.35335 | 0.35335 | 0.35335 | 0.0 | 0.33 Other | | 0.05793 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127348 ave 127348 max 127348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127348 Ave neighs/atom = 63.674 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.376596261593, Press = -0.233079222432115 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -3632.2787 -3632.2787 -3713.5783 -3713.5783 314.63787 314.63787 42010.831 42010.831 70.510939 70.510939 246000 -3634.4945 -3634.4945 -3715.7275 -3715.7275 314.38022 314.38022 41862.874 41862.874 443.63088 443.63088 Loop time of 106.21 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.503 hours/ns, 9.415 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.2 | 105.2 | 105.2 | 0.0 | 99.04 Neigh | 0.51944 | 0.51944 | 0.51944 | 0.0 | 0.49 Comm | 0.092936 | 0.092936 | 0.092936 | 0.0 | 0.09 Output | 0.00016091 | 0.00016091 | 0.00016091 | 0.0 | 0.00 Modify | 0.34448 | 0.34448 | 0.34448 | 0.0 | 0.32 Other | | 0.05734 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127470 ave 127470 max 127470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127470 Ave neighs/atom = 63.735 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.369413456584, Press = -0.144256502156326 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -3634.4945 -3634.4945 -3715.7275 -3715.7275 314.38022 314.38022 41862.874 41862.874 443.63088 443.63088 247000 -3633.0818 -3633.0818 -3713.4918 -3713.4918 311.19515 311.19515 41936.309 41936.309 118.94916 118.94916 Loop time of 106.659 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.628 hours/ns, 9.376 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.61 | 105.61 | 105.61 | 0.0 | 99.02 Neigh | 0.54827 | 0.54827 | 0.54827 | 0.0 | 0.51 Comm | 0.093833 | 0.093833 | 0.093833 | 0.0 | 0.09 Output | 0.00021622 | 0.00021622 | 0.00021622 | 0.0 | 0.00 Modify | 0.34764 | 0.34764 | 0.34764 | 0.0 | 0.33 Other | | 0.05774 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127644 ave 127644 max 127644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127644 Ave neighs/atom = 63.822 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.371750306268, Press = -0.130218908052087 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -3633.0818 -3633.0818 -3713.4918 -3713.4918 311.19515 311.19515 41936.309 41936.309 118.94916 118.94916 248000 -3631.3013 -3631.3013 -3711.0197 -3711.0197 308.51825 308.51825 42254.629 42254.629 -622.66242 -622.66242 Loop time of 106.414 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.559 hours/ns, 9.397 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.39 | 105.39 | 105.39 | 0.0 | 99.04 Neigh | 0.52448 | 0.52448 | 0.52448 | 0.0 | 0.49 Comm | 0.094251 | 0.094251 | 0.094251 | 0.0 | 0.09 Output | 0.00016884 | 0.00016884 | 0.00016884 | 0.0 | 0.00 Modify | 0.3469 | 0.3469 | 0.3469 | 0.0 | 0.33 Other | | 0.05776 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126842 ave 126842 max 126842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126842 Ave neighs/atom = 63.421 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 313.367440691587, Press = -0.158051519570432 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -3631.3013 -3631.3013 -3711.0197 -3711.0197 308.51825 308.51825 42254.629 42254.629 -622.66242 -622.66242 249000 -3633.4594 -3633.4594 -3713.5518 -3713.5518 309.9661 309.9661 42171.897 42171.897 -510.86409 -510.86409 Loop time of 110.768 on 1 procs for 1000 steps with 2000 atoms Performance: 0.780 ns/day, 30.769 hours/ns, 9.028 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.68 | 109.68 | 109.68 | 0.0 | 99.02 Neigh | 0.56831 | 0.56831 | 0.56831 | 0.0 | 0.51 Comm | 0.097033 | 0.097033 | 0.097033 | 0.0 | 0.09 Output | 0.00016039 | 0.00016039 | 0.00016039 | 0.0 | 0.00 Modify | 0.36012 | 0.36012 | 0.36012 | 0.0 | 0.33 Other | | 0.05927 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126604 ave 126604 max 126604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126604 Ave neighs/atom = 63.302 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.358791130546, Press = -0.46785798630191 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -3633.4594 -3633.4594 -3713.5518 -3713.5518 309.9661 309.9661 42171.897 42171.897 -510.86409 -510.86409 250000 -3632.1496 -3632.1496 -3712.2303 -3712.2303 309.92061 309.92061 41868.903 41868.903 420.28282 420.28282 Loop time of 104.881 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.134 hours/ns, 9.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.83 | 103.83 | 103.83 | 0.0 | 99.00 Neigh | 0.56042 | 0.56042 | 0.56042 | 0.0 | 0.53 Comm | 0.092387 | 0.092387 | 0.092387 | 0.0 | 0.09 Output | 0.00015959 | 0.00015959 | 0.00015959 | 0.0 | 0.00 Modify | 0.34373 | 0.34373 | 0.34373 | 0.0 | 0.33 Other | | 0.05671 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127796 ave 127796 max 127796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127796 Ave neighs/atom = 63.898 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 313.353999483749, Press = -0.343338564350711 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -3632.1496 -3632.1496 -3712.2303 -3712.2303 309.92061 309.92061 41868.903 41868.903 420.28282 420.28282 251000 -3630.6375 -3630.6375 -3714.1281 -3714.1281 323.11732 323.11732 41990.701 41990.701 141.7996 141.7996 Loop time of 105.193 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.220 hours/ns, 9.506 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.16 | 104.16 | 104.16 | 0.0 | 99.02 Neigh | 0.53917 | 0.53917 | 0.53917 | 0.0 | 0.51 Comm | 0.092899 | 0.092899 | 0.092899 | 0.0 | 0.09 Output | 0.00016014 | 0.00016014 | 0.00016014 | 0.0 | 0.00 Modify | 0.34469 | 0.34469 | 0.34469 | 0.0 | 0.33 Other | | 0.05739 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127476 ave 127476 max 127476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127476 Ave neighs/atom = 63.738 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.352774582698, Press = -0.103870567549481 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -3630.6375 -3630.6375 -3714.1281 -3714.1281 323.11732 323.11732 41990.701 41990.701 141.7996 141.7996 252000 -3636.264 -3636.264 -3716.7263 -3716.7263 311.39742 311.39742 42037.772 42037.772 -187.7586 -187.7586 Loop time of 106.076 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.465 hours/ns, 9.427 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.06 | 105.06 | 105.06 | 0.0 | 99.04 Neigh | 0.51879 | 0.51879 | 0.51879 | 0.0 | 0.49 Comm | 0.092529 | 0.092529 | 0.092529 | 0.0 | 0.09 Output | 0.00020415 | 0.00020415 | 0.00020415 | 0.0 | 0.00 Modify | 0.34673 | 0.34673 | 0.34673 | 0.0 | 0.33 Other | | 0.05769 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127280 ave 127280 max 127280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127280 Ave neighs/atom = 63.64 Neighbor list builds = 22 Dangerous builds = 0 42022.8598602559 LAMMPS calculation completed