LAMMPS (30 Jul 2021) 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 = 3.0310889 3.0310889 3.0310889 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 27848.1295338222 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_771146361182_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10513.917 -10513.917 -10600 -10600 333.15 333.15 27848.13 27848.13 3301.7082 3301.7082 1000 -10419.039 -10419.039 -10513.294 -10513.294 364.7765 364.7765 28027.658 28027.658 2348.3911 2348.3911 Loop time of 220.221 on 1 procs for 1000 steps with 2000 atoms Performance: 0.392 ns/day, 61.173 hours/ns, 4.541 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 | 219.71 | 219.71 | 219.71 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10057 | 0.10057 | 0.10057 | 0.0 | 0.05 Output | 0.0001887 | 0.0001887 | 0.0001887 | 0.0 | 0.00 Modify | 0.35299 | 0.35299 | 0.35299 | 0.0 | 0.16 Other | | 0.06143 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10419.039 -10419.039 -10513.294 -10513.294 364.7765 364.7765 28027.658 28027.658 2348.3911 2348.3911 2000 -10424.62 -10424.62 -10506.748 -10506.748 317.84249 317.84249 28034.466 28034.466 2071.0466 2071.0466 Loop time of 215.992 on 1 procs for 1000 steps with 2000 atoms Performance: 0.400 ns/day, 59.998 hours/ns, 4.630 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 | 215.46 | 215.46 | 215.46 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1024 | 0.1024 | 0.1024 | 0.0 | 0.05 Output | 0.00022431 | 0.00022431 | 0.00022431 | 0.0 | 0.00 Modify | 0.36903 | 0.36903 | 0.36903 | 0.0 | 0.17 Other | | 0.06306 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197720.0 ave 197720 max 197720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197720 Ave neighs/atom = 98.860000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10424.62 -10424.62 -10506.748 -10506.748 317.84249 317.84249 28034.466 28034.466 2071.0466 2071.0466 3000 -10422.723 -10422.723 -10508.993 -10508.993 333.87304 333.87304 28057.55 28057.55 510.32615 510.32615 Loop time of 212.618 on 1 procs for 1000 steps with 2000 atoms Performance: 0.406 ns/day, 59.061 hours/ns, 4.703 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 | 212.09 | 212.09 | 212.09 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099216 | 0.099216 | 0.099216 | 0.0 | 0.05 Output | 0.00019168 | 0.00019168 | 0.00019168 | 0.0 | 0.00 Modify | 0.36117 | 0.36117 | 0.36117 | 0.0 | 0.17 Other | | 0.06332 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197312.0 ave 197312 max 197312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197312 Ave neighs/atom = 98.656000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | .134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10466.758 -10466.758 -10531.123 -10531.123 249.10014 249.10014 28037.885 28037.885 -1088.5494 -1088.5494 4000 -10465.485 -10465.485 -10531.148 -10531.148 254.12398 254.12398 28025.332 28025.332 -650.60786 -650.60786 Loop time of 203.507 on 1 procs for 1000 steps with 2000 atoms Performance: 0.425 ns/day, 56.530 hours/ns, 4.914 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 | 203.02 | 203.02 | 203.02 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09418 | 0.09418 | 0.09418 | 0.0 | 0.05 Output | 0.00022219 | 0.00022219 | 0.00022219 | 0.0 | 0.00 Modify | 0.33373 | 0.33373 | 0.33373 | 0.0 | 0.16 Other | | 0.06042 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198822.0 ave 198822 max 198822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198822 Ave neighs/atom = 99.411000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10465.485 -10465.485 -10531.148 -10531.148 254.12398 254.12398 28025.332 28025.332 -650.60786 -650.60786 5000 -10466.717 -10466.717 -10528.967 -10528.967 240.91713 240.91713 27989.646 27989.646 1456.519 1456.519 Loop time of 203.948 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.652 hours/ns, 4.903 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 | 203.46 | 203.46 | 203.46 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094636 | 0.094636 | 0.094636 | 0.0 | 0.05 Output | 0.0001933 | 0.0001933 | 0.0001933 | 0.0 | 0.00 Modify | 0.33701 | 0.33701 | 0.33701 | 0.0 | 0.17 Other | | 0.06085 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198812.0 ave 198812 max 198812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198812 Ave neighs/atom = 99.406000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.962016772375, Press = 98.2269068057388 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10466.717 -10466.717 -10528.967 -10528.967 240.91713 240.91713 27989.646 27989.646 1456.519 1456.519 6000 -10464.945 -10464.945 -10531.174 -10531.174 256.31209 256.31209 27984.671 27984.671 1492.6204 1492.6204 Loop time of 203.649 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.569 hours/ns, 4.910 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 | 203.14 | 203.14 | 203.14 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095407 | 0.095407 | 0.095407 | 0.0 | 0.05 Output | 0.00015683 | 0.00015683 | 0.00015683 | 0.0 | 0.00 Modify | 0.35052 | 0.35052 | 0.35052 | 0.0 | 0.17 Other | | 0.05934 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199420.0 ave 199420 max 199420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199420 Ave neighs/atom = 99.710000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.913387012395, Press = -27.2417518394636 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10464.945 -10464.945 -10531.174 -10531.174 256.31209 256.31209 27984.671 27984.671 1492.6204 1492.6204 7000 -10466.922 -10466.922 -10532.012 -10532.012 251.90783 251.90783 28015.579 28015.579 -233.13108 -233.13108 Loop time of 204.485 on 1 procs for 1000 steps with 2000 atoms Performance: 0.423 ns/day, 56.801 hours/ns, 4.890 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 | 203.98 | 203.98 | 203.98 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095461 | 0.095461 | 0.095461 | 0.0 | 0.05 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.35005 | 0.35005 | 0.35005 | 0.0 | 0.17 Other | | 0.05891 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199746.0 ave 199746 max 199746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199746 Ave neighs/atom = 99.873000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.864335696205, Press = -36.6132241997418 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10466.922 -10466.922 -10532.012 -10532.012 251.90783 251.90783 28015.579 28015.579 -233.13108 -233.13108 8000 -10464.972 -10464.972 -10532.807 -10532.807 262.52701 262.52701 28076.321 28076.321 -3411.4896 -3411.4896 Loop time of 203.548 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.541 hours/ns, 4.913 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 | 203.04 | 203.04 | 203.04 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095674 | 0.095674 | 0.095674 | 0.0 | 0.05 Output | 0.00015634 | 0.00015634 | 0.00015634 | 0.0 | 0.00 Modify | 0.35159 | 0.35159 | 0.35159 | 0.0 | 0.17 Other | | 0.0588 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199184.0 ave 199184 max 199184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199184 Ave neighs/atom = 99.592000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.144012805307, Press = -13.5638027191907 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10464.972 -10464.972 -10532.807 -10532.807 262.52701 262.52701 28076.321 28076.321 -3411.4896 -3411.4896 9000 -10465.883 -10465.883 -10532.364 -10532.364 257.28729 257.28729 28037.023 28037.023 -1259.7211 -1259.7211 Loop time of 203.4 on 1 procs for 1000 steps with 2000 atoms Performance: 0.425 ns/day, 56.500 hours/ns, 4.916 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 | 202.89 | 202.89 | 202.89 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096176 | 0.096176 | 0.096176 | 0.0 | 0.05 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.35107 | 0.35107 | 0.35107 | 0.0 | 0.17 Other | | 0.0585 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198204.0 ave 198204 max 198204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198204 Ave neighs/atom = 99.102000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.389892515044, Press = 1.64050340052052 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10465.883 -10465.883 -10532.364 -10532.364 257.28729 257.28729 28037.023 28037.023 -1259.7211 -1259.7211 10000 -10467.734 -10467.734 -10531.613 -10531.613 247.21526 247.21526 28010.627 28010.627 227.88149 227.88149 Loop time of 203.5 on 1 procs for 1000 steps with 2000 atoms Performance: 0.425 ns/day, 56.528 hours/ns, 4.914 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 | 202.99 | 202.99 | 202.99 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095869 | 0.095869 | 0.095869 | 0.0 | 0.05 Output | 0.00015618 | 0.00015618 | 0.00015618 | 0.0 | 0.00 Modify | 0.35051 | 0.35051 | 0.35051 | 0.0 | 0.17 Other | | 0.05887 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198814.0 ave 198814 max 198814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198814 Ave neighs/atom = 99.407000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160264117478, Press = 3.02943870727561 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10467.734 -10467.734 -10531.613 -10531.613 247.21526 247.21526 28010.627 28010.627 227.88149 227.88149 11000 -10463.281 -10463.281 -10528.948 -10528.948 254.13819 254.13819 28001.598 28001.598 878.33208 878.33208 Loop time of 203.752 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.598 hours/ns, 4.908 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 | 203.25 | 203.25 | 203.25 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095371 | 0.095371 | 0.095371 | 0.0 | 0.05 Output | 0.00015453 | 0.00015453 | 0.00015453 | 0.0 | 0.00 Modify | 0.35084 | 0.35084 | 0.35084 | 0.0 | 0.17 Other | | 0.05861 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199202.0 ave 199202 max 199202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199202 Ave neighs/atom = 99.601000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.923591886294, Press = 0.342189193241122 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10463.281 -10463.281 -10528.948 -10528.948 254.13819 254.13819 28001.598 28001.598 878.33208 878.33208 12000 -10467.648 -10467.648 -10531.525 -10531.525 247.21226 247.21226 27983.185 27983.185 1485.3876 1485.3876 Loop time of 203.003 on 1 procs for 1000 steps with 2000 atoms Performance: 0.426 ns/day, 56.390 hours/ns, 4.926 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 | 202.5 | 202.5 | 202.5 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095531 | 0.095531 | 0.095531 | 0.0 | 0.05 Output | 0.00020014 | 0.00020014 | 0.00020014 | 0.0 | 0.00 Modify | 0.35059 | 0.35059 | 0.35059 | 0.0 | 0.17 Other | | 0.05888 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199008.0 ave 199008 max 199008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199008 Ave neighs/atom = 99.504000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.239380827238, Press = -4.12722382830426 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10467.648 -10467.648 -10531.525 -10531.525 247.21226 247.21226 27983.185 27983.185 1485.3876 1485.3876 13000 -10462.982 -10462.982 -10532.717 -10532.717 269.88126 269.88126 28020.925 28020.925 -229.35346 -229.35346 Loop time of 203.356 on 1 procs for 1000 steps with 2000 atoms Performance: 0.425 ns/day, 56.488 hours/ns, 4.917 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 | 202.85 | 202.85 | 202.85 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096269 | 0.096269 | 0.096269 | 0.0 | 0.05 Output | 0.00019335 | 0.00019335 | 0.00019335 | 0.0 | 0.00 Modify | 0.35077 | 0.35077 | 0.35077 | 0.0 | 0.17 Other | | 0.05853 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199750.0 ave 199750 max 199750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199750 Ave neighs/atom = 99.875000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.440488962625, Press = -11.3039460576485 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10462.982 -10462.982 -10532.717 -10532.717 269.88126 269.88126 28020.925 28020.925 -229.35346 -229.35346 14000 -10467.981 -10467.981 -10533.549 -10533.549 253.75634 253.75634 28053.008 28053.008 -2296.0111 -2296.0111 Loop time of 203.961 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.656 hours/ns, 4.903 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 | 203.46 | 203.46 | 203.46 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096197 | 0.096197 | 0.096197 | 0.0 | 0.05 Output | 0.00015667 | 0.00015667 | 0.00015667 | 0.0 | 0.00 Modify | 0.35063 | 0.35063 | 0.35063 | 0.0 | 0.17 Other | | 0.05852 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199222.0 ave 199222 max 199222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199222 Ave neighs/atom = 99.611000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.5156529198, Press = -4.82292863570932 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10467.981 -10467.981 -10533.549 -10533.549 253.75634 253.75634 28053.008 28053.008 -2296.0111 -2296.0111 15000 -10465.48 -10465.48 -10532.208 -10532.208 258.2411 258.2411 28040.379 28040.379 -1475.2172 -1475.2172 Loo767 Loop time of 205.558 on 1 procs for 1000 steps with 2000 atoms Performance: 0.420 ns/day, 57.100 hours/ns, 4.865 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 | 205.04 | 205.04 | 205.04 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096718 | 0.096718 | 0.096718 | 0.0 | 0.05 Output | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.00 Modify | 0.3576 | 0.3576 | 0.3576 | 0.0 | 0.17 Other | | 0.06001 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198968.0 ave 198968 max 198968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198968 Ave neighs/atom = 99.484000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.00416976081, Press = -5.25561783553778 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10455.819 -10455.819 -10526.148 -10526.148 272.18065 272.18065 28066.484 28066.484 -2166.5767 -2166.5767 16000 -10452.424 -10452.424 -10520.573 -10520.573 263.7429 263.7429 27979.394 27979.394 2972.8644 2972.8644 Loop time of 235.535 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.426 hours/ns, 4.246 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 | 234.94 | 234.94 | 234.94 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10713 | 0.10713 | 0.10713 | 0.0 | 0.05 Output | 0.00015408 | 0.00015408 | 0.00015408 | 0.0 | 0.00 Modify | 0.42501 | 0.42501 | 0.42501 | 0.0 | 0.18 Other | | 0.06514 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197948.0 ave 197948 max 197948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197948 Ave neighs/atom = 98.974000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210207992255, Press = -2.48680184329904 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10452.424 -10452.424 -10520.573 -10520.573 263.7429 263.7429 27979.394 27979.394 2972.8644 2972.8644 17000 -10456.217 -10456.217 -10526.967 -10526.967 273.8111 273.8111 28062.737 28062.737 -1941.3237 -1941.3237 Loop time of 236.115 on 1 procs for 1000 steps with 2000 atoms Performance: 0.366 ns/day, 65.587 hours/ns, 4.235 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 | 235.5 | 235.5 | 235.5 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10873 | 0.10873 | 0.10873 | 0.0 | 0.05 Output | 0.00015488 | 0.00015488 | 0.00015488 | 0.0 | 0.00 Modify | 0.43583 | 0.43583 | 0.43583 | 0.0 | 0.18 Other | | 0.06687 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199000.0 ave 199000 max 199000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199000 Ave neighs/atom = 99.500000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.302172557583, Press = -6.29433334094337 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10456.217 -10456.217 -10526.967 -10526.967 273.8111 273.8111 28062.737 28062.737 -1941.3237 -1941.3237 18000 -10452.589 -10452.589 -10523.501 -10523.501 274.43566 274.43566 28023.332 28023.332 443.89252 443.89252 Loop time of 236.313 on 1 procs for 1000 steps with 2000 atoms Performance: 0.366 ns/day, 65.643 hours/ns, 4.232 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 | 235.69 | 235.69 | 235.69 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11018 | 0.11018 | 0.11018 | 0.0 | 0.05 Output | 0.0001894 | 0.0001894 | 0.0001894 | 0.0 | 0.00 Modify | 0.44249 | 0.44249 | 0.44249 | 0.0 | 0.19 Other | | 0.06706 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198126.0 ave 198126 max 198126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198126 Ave neighs/atom = 99.063000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.424096907304, Press = -1.89598129687712 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10452.589 -10452.589 -10523.501 -10523.501 274.43566 274.43566 28023.332 28023.332 443.89252 443.89252 19000 -10457.429 -10457.429 -10525.974 -10525.974 265.2772 265.2772 28024.682 28024.682 131.5315 131.5315 Loop time of 236.365 on 1 procs for 1000 steps with 2000 atoms Performance: 0.366 ns/day, 65.657 hours/ns, 4.231 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 | 235.75 | 235.75 | 235.75 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10864 | 0.10864 | 0.10864 | 0.0 | 0.05 Output | 0.00025684 | 0.00025684 | 0.00025684 | 0.0 | 0.00 Modify | 0.43494 | 0.43494 | 0.43494 | 0.0 | 0.18 Other | | 0.06679 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198352.0 ave 198352 max 198352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198352 Ave neighs/atom = 99.176000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.542808781086, Press = -4.43251419703564 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10457.429 -10457.429 -10525.974 -10525.974 265.2772 265.2772 28024.682 28024.682 131.5315 131.5315 20000 -10456.742 -10456.742 -10527.641 -10527.641 274.38531 274.38531 28033.718 28033.718 -444.85333 -444.85333 Loop time of 233.649 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.902 hours/ns, 4.280 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 | 233.04 | 233.04 | 233.04 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10837 | 0.10837 | 0.10837 | 0.0 | 0.05 Output | 0.00015323 | 0.00015323 | 0.00015323 | 0.0 | 0.00 Modify | 0.43203 | 0.43203 | 0.43203 | 0.0 | 0.18 Other | | 0.06634 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198526.0 ave 198526 max 198526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198526 Ave neighs/atom = 99.263000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.502810234455, Press = -3.82895289433544 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10456.742 -10456.742 -10527.641 -10527.641 274.38531 274.38531 28033.718 28033.718 -444.85333 -444.85333 21000 -10457.393 -10457.393 -10525.815 -10525.815 264.79848 264.79848 28014.678 28014.678 566.51727 566.51727 Loop time of 201.896 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.082 hours/ns, 4.953 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 | 201.39 | 201.39 | 201.39 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093956 | 0.093956 | 0.093956 | 0.0 | 0.05 Output | 0.00015513 | 0.00015513 | 0.00015513 | 0.0 | 0.00 Modify | 0.35117 | 0.35117 | 0.35117 | 0.0 | 0.17 Other | | 0.06016 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198578.0 ave 198578 max 198578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198578 Ave neighs/atom = 99.289000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.525078724563, Press = -3.10577229041011 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10457.393 -10457.393 -10525.815 -10525.815 264.79848 264.79848 28014.678 28014.678 566.51727 566.51727 22000 -10453.022 -10453.022 -10524.093 -10524.093 275.05364 275.05364 28048.126 28048.126 -1032.9108 -1032.9108 Loop time of 201.863 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.073 hours/ns, 4.954 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 | 201.36 | 201.36 | 201.36 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095254 | 0.095254 | 0.095254 | 0.0 | 0.05 Output | 0.00015401 | 0.00015401 | 0.00015401 | 0.0 | 0.00 Modify | 0.35032 | 0.35032 | 0.35032 | 0.0 | 0.17 Other | | 0.06046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198702.0 ave 198702 max 198702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198702 Ave neighs/atom = 99.351000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.51805138395, Press = -2.98795430047511 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10453.022 -10453.022 -10524.093 -10524.093 275.05364 275.05364 28048.126 28048.126 -1032.9108 -1032.9108 23000 -10457.297 -10457.297 -10527.279 -10527.279 270.83606 270.83606 28000.207 28000.207 1288.7535 1288.7535 Loop time of 202.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.175 hours/ns, 4.945 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 | 201.72 | 201.72 | 201.72 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093855 | 0.093855 | 0.093855 | 0.0 | 0.05 Output | 0.0001542 | 0.0001542 | 0.0001542 | 0.0 | 0.00 Modify | 0.35107 | 0.35107 | 0.35107 | 0.0 | 0.17 Other | | 0.06037 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198254.0 ave 198254 max 198254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198254 Ave neighs/atom = 99.127000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.57751499728, Press = -2.30413817787669 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10457.297 -10457.297 -10527.279 -10527.279 270.83606 270.83606 28000.207 28000.207 1288.7535 1288.7535 24000 -10454.884 -10454.884 -10524.854 -10524.854 270.79205 270.79205 28057.78 28057.78 -1590.0287 -1590.0287 Loop time of 202.099 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.139 hours/ns, 4.948 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 | 201.59 | 201.59 | 201.59 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094991 | 0.094991 | 0.094991 | 0.0 | 0.05 Output | 0.00015468 | 0.00015468 | 0.00015468 | 0.0 | 0.00 Modify | 0.35036 | 0.35036 | 0.35036 | 0.0 | 0.17 Other | | 0.06014 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199248.0 ave 199248 max 199248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199248 Ave neighs/atom = 99.624000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.575309505504, Press = -4.68147656730124 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10454.884 -10454.884 -10524.854 -10524.854 270.79205 270.79205 28057.78 28057.78 -1590.0287 -1590.0287 25000 -10458.361 -10458.361 -10527.763 -10527.763 268.59113 268.59113 28004.143 28004.143 975.19749 975.19749 Loop time of 201.892 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.081 hours/ns, 4.953 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 | 201.39 | 201.39 | 201.39 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094715 | 0.094715 | 0.094715 | 0.0 | 0.05 Output | 0.00019362 | 0.00019362 | 0.00019362 | 0.0 | 0.00 Modify | 0.34975 | 0.34975 | 0.34975 | 0.0 | 0.17 Other | | 0.06038 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197912.0 ave 197912 max 197912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197912 Ave neighs/atom = 98.956000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.521978681714, Press = -0.441949394556181 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10458.361 -10458.361 -10527.763 -10527.763 268.59113 268.59113 28004.143 28004.143 975.19749 975.19749 26000 -10454.495 -10454.495 -10523.744 -10523.744 268.00209 268.00209 28030.285 28030.285 56.208104 56.208104 Loop time of 202.311 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.198 hours/ns, 4.943 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 | 201.81 | 201.81 | 201.81 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094315 | 0.094315 | 0.094315 | 0.0 | 0.05 Output | 0.00015445 | 0.00015445 | 0.00015445 | 0.0 | 0.00 Modify | 0.3512 | 0.3512 | 0.3512 | 0.0 | 0.17 Other | | 0.06017 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198938.0 ave 198938 max 198938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198938 Ave neighs/atom = 99.469000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.511149628519, Press = -5.2991983874933 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10454.495 -10454.495 -10523.744 -10523.744 268.00209 268.00209 28030.285 28030.285 56.208104 56.208104 27000 -10456.061 -10456.061 -10525.693 -10525.693 269.48405 269.48405 28034.786 28034.786 -460.32284 -460.32284 Loop time of 202.111 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.142 hours/ns, 4.948 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 | 201.61 | 201.61 | 201.61 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093756 | 0.093756 | 0.093756 | 0.0 | 0.05 Output | 0.00015335 | 0.00015335 | 0.00015335 | 0.0 | 0.00 Modify | 0.35068 | 0.35068 | 0.35068 | 0.0 | 0.17 Other | | 0.06013 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198340.0 ave 198340 max 198340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198340 Ave neighs/atom = 99.170000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.484751976739, Press = -0.695582115009524 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10456.061 -10456.061 -10525.693 -10525.693 269.48405 269.48405 28034.786 28034.786 -460.32284 -460.32284 28000 -10452.772 -10452.772 -10525.64 -10525.64 282.0063 282.0063 28024.747 28024.747 223.3122 223.3122 Loop time of 202.146 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.152 hours/ns, 4.947 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 | 201.64 | 201.64 | 201.64 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094795 | 0.094795 | 0.094795 | 0.0 | 0.05 Output | 0.00015251 | 0.00015251 | 0.00015251 | 0.0 | 0.00 Modify | 0.35035 | 0.35035 | 0.35035 | 0.0 | 0.17 Other | | 0.05993 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198608.0 ave 198608 max 198608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198608 Ave neighs/atom = 99.304000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.551751409257, Press = -3.07233743513076 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10452.772 -10452.772 -10525.64 -10525.64 282.0063 282.0063 28024.747 28024.747 223.3122 223.3122 29000 -10455.263 -10455.263 -10525.757 -10525.757 272.81928 272.81928 28037.388 28037.388 -543.30391 -543.30391 Loop time of 201.722 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.034 hours/ns, 4.957 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 | 201.22 | 201.22 | 201.22 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09444 | 0.09444 | 0.09444 | 0.0 | 0.05 Output | 0.00015384 | 0.00015384 | 0.00015384 | 0.0 | 0.00 Modify | 0.34965 | 0.34965 | 0.34965 | 0.0 | 0.17 Other | | 0.06019 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198488.0 ave 198488 max 198488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198488 Ave neighs/atom = 99.244000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.541806484091, Press = -1.98320247291775 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10455.263 -10455.263 -10525.757 -10525.757 272.81928 272.81928 28037.388 28037.388 -543.30391 -543.30391 30000 -10455.698 -10455.698 -10524.824 -10524.824 267.52576 267.52576 28009.364 28009.364 1125.1659 1125.1659 Loop time of 201.777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.049 hours/ns, 4.956 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 | 201.27 | 201.27 | 201.27 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093638 | 0.093638 | 0.093638 | 0.0 | 0.05 Output | 0.00015556 | 0.00015556 | 0.00015556 | 0.0 | 0.00 Modify | 0.34934 | 0.34934 | 0.34934 | 0.0 | 0.17 Other | | 0.06015 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198594.0 ave 198594 max 198594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198594 Ave neighs/atom = 99.297000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.618928632473, Press = -2.38272127556469 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10455.698 -10455.698 -10524.824 -10524.824 267.52576 267.52576 28009.364 28009.364 1125.1659 1125.1659 31000 -10452.627 -10452.627 -10524.792 -10524.792 279.28686 279.28686 28060.491 28060.491 -1653.9037 -1653.9037 Loop time of 202.125 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.146 hours/ns, 4.947 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 | 201.62 | 201.62 | 201.62 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093685 | 0.093685 | 0.093685 | 0.0 | 0.05 Output | 0.00015543 | 0.00015543 | 0.00015543 | 0.0 | 0.00 Modify | 0.34853 | 0.34853 | 0.34853 | 0.0 | 0.17 Other | | 0.06019 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198742.0 ave 198742 max 198742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198742 Ave neighs/atom = 99.371000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.600065170435, Press = -3.17626476578952 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10452.627 -10452.627 -10524.792 -10524.792 279.28686 279.28686 28060.491 28060.491 -1653.9037 -1653.9037 32000 -10457.332 -10457.332 -10526.826 -10526.826 268.94974 268.94974 27995.431 27995.431 1560.4744 1560.4744 Loop time of 201.286 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.913 hours/ns, 4.968 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 | 200.78 | 200.78 | 200.78 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093825 | 0.093825 | 0.093825 | 0.0 | 0.05 Output | 0.00015873 | 0.00015873 | 0.00015873 | 0.0 | 0.00 Modify | 0.35017 | 0.35017 | 0.35017 | 0.0 | 0.17 Other | | 0.06036 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197948.0 ave 197948 max 197948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197948 Ave neighs/atom = 98.974000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.629261530448, Press = -0.357061161224915 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10457.332 -10457.332 -10526.826 -10526.826 268.94974 268.94974 27995.431 27995.431 1560.4744 1560.4744 33000 -10453.78 -10453.78 -10525.404 -10525.404 277.1907 277.1907 28044.719 28044.719 -840.76646 -840.76646 Loop time of 202.545 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.262 hours/ns, 4.937 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 | 202.04 | 202.04 | 202.04 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093936 | 0.093936 | 0.093936 | 0.0 | 0.05 Output | 0.00015443 | 0.00015443 | 0.00015443 | 0.0 | 0.00 Modify | 0.34929 | 0.34929 | 0.34929 | 0.0 | 0.17 Other | | 0.05994 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199200.0 ave 199200 max 199200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199200 Ave neighs/atom = 99.600000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.559803013051, Press = -4.14379896463401 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10453.78 -10453.78 -10525.404 -10525.404 277.1907 277.1907 28044.719 28044.719 -840.76646 -840.76646 34000 -10458.338 -10458.338 -10527.836 -10527.836 268.96257 268.96257 28025.525 28025.525 -85.612919 -85.612919 Loop time of 201.495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.971 hours/ns, 4.963 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 | 200.99 | 200.99 | 200.99 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094466 | 0.094466 | 0.094466 | 0.0 | 0.05 Output | 0.00015561 | 0.00015561 | 0.00015561 | 0.0 | 0.00 Modify | 0.34929 | 0.34929 | 0.34929 | 0.0 | 0.17 Other | | 0.06044 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198236.0 ave 198236 max 198236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198236 Ave neighs/atom = 99.118000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.50123950728, Press = -0.364878581419308 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10458.338 -10458.338 -10527.836 -10527.836 268.96257 268.96257 28025.525 28025.525 -85.612919 -85.612919 35000 -10454.258 -10454.258 -10525.593 -10525.593 276.07331 276.07331 28024.341 28024.341 202.92753 202.92753 Loop time of 201.791 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.053 hours/ns, 4.956 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 | 201.29 | 201.29 | 201.29 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093972 | 0.093972 | 0.093972 | 0.0 | 0.05 Output | 0.00015234 | 0.00015234 | 0.00015234 | 0.0 | 0.00 Modify | 0.34897 | 0.34897 | 0.34897 | 0.0 | 0.17 Other | | 0.0605 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198530.0 ave 198530 max 198530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198530 Ave neighs/atom = 99.265000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415986315681, Press = -2.48401317270502 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10454.258 -10454.258 -10525.593 -10525.593 276.07331 276.07331 28024.341 28024.341 202.92753 202.92753 36000 -10456.778 -10456.778 -10526.954 -10526.954 271.58639 271.58639 28032.145 28032.145 -323.03 -323.03 Loop time of 201.587 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.996 hours/ns, 4.961 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 | 201.08 | 201.08 | 201.08 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093516 | 0.093516 | 0.093516 | 0.0 | 0.05 Output | 0.00015313 | 0.00015313 | 0.00015313 | 0.0 | 0.00 Modify | 0.34886 | 0.34886 | 0.34886 | 0.0 | 0.17 Other | | 0.06026 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198706.0 ave 198706 max 198706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198706 Ave neighs/atom = 99.353000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397444394053, Press = -1.59866627727132 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10456.778 -10456.778 -10526.954 -10526.954 271.58639 271.58639 28032.145 28032.145 -323.03 -323.03 37000 -10457.945 -10457.945 -10529.077 -10529.077 275.28708 275.28708 28016.976 28016.976 196.02161 196.02161 Loop time of 201.556 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.988 hours/ns, 4.961 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 | 201.05 | 201.05 | 201.05 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094045 | 0.094045 | 0.094045 | 0.0 | 0.05 Output | 0.00015376 | 0.00015376 | 0.00015376 | 0.0 | 0.00 Modify | 0.34887 | 0.34887 | 0.34887 | 0.0 | 0.17 Other | | 0.06061 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198496.0 ave 198496 max 198496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198496 Ave neighs/atom = 99.248000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.277650895749, Press = -2.09776085174791 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10457.945 -10457.945 -10529.077 -10529.077 275.28708 275.28708 28016.976 28016.976 196.02161 196.02161 38000 -10455.338 -10455.338 -10525.194 -10525.194 270.35027 270.35027 28043.941 28043.941 -733.44774 -733.44774 Loop time of 201.908 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.086 hours/ns, 4.953 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 | 201.41 | 201.41 | 201.41 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094178 | 0.094178 | 0.094178 | 0.0 | 0.05 Output | 0.0001532 | 0.0001532 | 0.0001532 | 0.0 | 0.00 Modify | 0.34865 | 0.34865 | 0.34865 | 0.0 | 0.17 Other | | 0.06012 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198954.0 ave 198954 max 198954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198954 Ave neighs/atom = 99.477000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.28142378244, Press = -1.98026176489481 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10455.338 -10455.338 -10525.194 -10525.194 270.35027 270.35027 28043.941 28043.941 -733.44774 -733.44774 39000 -10452.123 -10452.123 -10524.008 -10524.008 278.20113 278.20113 28009.29 28009.29 1239.3502 1239.3502 Loop time of 201.481 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.967 hours/ns, 4.963 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 | 200.98 | 200.98 | 200.98 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094579 | 0.094579 | 0.094579 | 0.0 | 0.05 Output | 0.00015499 | 0.00015499 | 0.00015499 | 0.0 | 0.00 Modify | 0.34779 | 0.34779 | 0.34779 | 0.0 | 0.17 Other | | 0.06031 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198186.0 ave 198186 max 198186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198186 Ave neighs/atom = 99.093000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.31556349144, Press = -1.47510507611645 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10452.123 -10452.123 -10524.008 -10524.008 278.20113 278.20113 28009.29 28009.29 1239.3502 1239.3502 40000 -10457.051 -10457.051 -10526.032 -10526.032 266.96125 266.96125 28046.733 28046.733 -1187.0875 -1187.0875 Loop time of 202.037 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.121 hours/ns, 4.950 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 | 201.53 | 201.53 | 201.53 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093979 | 0.093979 | 0.093979 | 0.0 | 0.05 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.3485 | 0.3485 | 0.3485 | 0.0 | 0.17 Other | | 0.06071 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198816.0 ave 198816 max 198816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198816 Ave neighs/atom = 99.408000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.367864585054, Press = -2.44056613293286 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10457.051 -10457.051 -10526.032 -10526.032 266.96125 266.96125 28046.733 28046.733 -1187.0875 -1187.0875 41000 -10454.07 -10454.07 -10525.052 -10525.052 274.7097 274.7097 28007.091 28007.091 1234.1659 1234.1659 Loop time of 201.998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.111 hours/ns, 4.951 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 | 201.49 | 201.49 | 201.49 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093641 | 0.093641 | 0.093641 | 0.0 | 0.05 Output | 0.0001944 | 0.0001944 | 0.0001944 | 0.0 | 0.00 Modify | 0.35003 | 0.35003 | 0.35003 | 0.0 | 0.17 Other | | 0.06004 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198406.0 ave 198406 max 198406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198406 Ave neighs/atom = 99.203000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386729060197, Press = -0.241487513264215 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10454.07 -10454.07 -10525.052 -10525.052 274.7097 274.7097 28007.091 28007.091 1234.1659 1234.1659 42000 -10455.075 -10455.075 -10526.567 -10526.567 276.68163 276.68163 28033.606 28033.606 -391.2284 -391.2284 Loop time of 201.993 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.109 hours/ns, 4.951 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 | 201.49 | 201.49 | 201.49 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094681 | 0.094681 | 0.094681 | 0.0 | 0.05 Output | 0.00019605 | 0.00019605 | 0.00019605 | 0.0 | 0.00 Modify | 0.34861 | 0.34861 | 0.34861 | 0.0 | 0.17 Other | | 0.06059 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198882.0 ave 198882 max 198882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198882 Ave neighs/atom = 99.441000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410226691333, Press = -3.40178766191105 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10455.075 -10455.075 -10526.567 -10526.567 276.68163 276.68163 28033.606 28033.606 -391.2284 -391.2284 43000 -10452.951 -10452.951 -10525.179 -10525.179 279.52986 279.52986 28042.546 28042.546 -730.36225 -730.36225 Loop time of 201.849 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.069 hours/ns, 4.954 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 | 201.35 | 201.35 | 201.35 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094011 | 0.094011 | 0.094011 | 0.0 | 0.05 Output | 0.00015314 | 0.00015314 | 0.00015314 | 0.0 | 0.00 Modify | 0.34899 | 0.34899 | 0.34899 | 0.0 | 0.17 Other | | 0.06015 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198462.0 ave 198462 max 198462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198462 Ave neighs/atom = 99.231000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.465287701799, Press = -0.386189281521925 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10452.951 -10452.951 -10525.179 -10525.179 279.52986 279.52986 28042.546 28042.546 -730.36225 -730.36225 44000 -10456.471 -10456.471 -10524.981 -10524.981 265.13854 265.13854 27994.754 27994.754 1770.5831 1770.5831 Loop time of 201.591 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.997 hours/ns, 4.961 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 | 201.09 | 201.09 | 201.09 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094223 | 0.094223 | 0.094223 | 0.0 | 0.05 Output | 0.00015304 | 0.00015304 | 0.00015304 | 0.0 | 0.00 Modify | 0.34888 | 0.34888 | 0.34888 | 0.0 | 0.17 Other | | 0.05987 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198230.0 ave 198230 max 198230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198230 Ave neighs/atom = 99.115000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.502317242289, Press = -2.46481653425354 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10456.471 -10456.471 -10524.981 -10524.981 265.13854 265.13854 27994.754 27994.754 1770.5831 1770.5831 45000 -10454.34 -10454.34 -10524.164 -10524.164 270.22496 270.22496 28056.273 28056.273 -1399.2638 -1399.2638 Loop time of 202.577 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.271 hours/ns, 4.936 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 | 202.07 | 202.07 | 202.07 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094118 | 0.094118 | 0.094118 | 0.0 | 0.05 Output | 0.00015318 | 0.00015318 | 0.00015318 | 0.0 | 0.00 Modify | 0.34921 | 0.34921 | 0.34921 | 0.0 | 0.17 Other | | 0.06088 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199044.0 ave 199044 max 199044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199044 Ave neighs/atom = 99.522000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.518842744846, Press = -1.11478387695799 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10454.34 -10454.34 -10524.164 -10524.164 270.22496 270.22496 28056.273 28056.273 -1399.2638 -1399.2638 46000 -10456.7 -10456.7 -10526.844 -10526.844 271.46239 271.46239 28002.86 28002.86 1082.0905 1082.0905 Loop time of 201.855 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.071 hours/ns, 4.954 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 | 201.35 | 201.35 | 201.35 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094357 | 0.094357 | 0.094357 | 0.0 | 0.05 Output | 0.00018696 | 0.00018696 | 0.00018696 | 0.0 | 0.00 Modify | 0.3497 | 0.3497 | 0.3497 | 0.0 | 0.17 Other | | 0.06017 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197880.0 ave 197880 max 197880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197880 Ave neighs/atom = 98.940000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.496012901663, Press = -1.48952599274625 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10456.7 -10456.7 -10526.844 -10526.844 271.46239 271.46239 28002.86 28002.86 1082.0905 1082.0905 47000 -10455.433 -10455.433 -10525.344 -10525.344 270.56367 270.56367 28041.905 28041.905 -692.26828 -692.26828 Loop time of 203.463 on 1 procs for 1000 steps with 2000 atoms Performance: 0.425 ns/day, 56.518 hours/ns, 4.915 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 | 202.96 | 202.96 | 202.96 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094699 | 0.094699 | 0.094699 | 0.0 | 0.05 Output | 0.000155 | 0.000155 | 0.000155 | 0.0 | 0.00 Modify | 0.35061 | 0.35061 | 0.35061 | 0.0 | 0.17 Other | | 0.06053 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199180.0 ave 199180 max 199180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199180 Ave neighs/atom = 99.590000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.480545219899, Press = -1.70120790709596 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10455.433 -10455.433 -10525.344 -10525.344 270.56367 270.56367 28041.905 28041.905 -692.26828 -692.26828 48000 -10455.183 -10455.183 -10525.124 -10525.124 270.67782 270.67782 28023.663 28023.663 256.43201 256.43201 Loop time of 202.184 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.162 hours/ns, 4.946 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 | 201.68 | 201.68 | 201.68 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093835 | 0.093835 | 0.093835 | 0.0 | 0.05 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.34902 | 0.34902 | 0.34902 | 0.0 | 0.17 Other | | 0.06061 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198318.0 ave 198318 max 198318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198318 Ave neighs/atom = 99.159000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.475554229286, Press = -1.41169724316795 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10455.183 -10455.183 -10525.124 -10525.124 270.67782 270.67782 28023.663 28023.663 256.43201 256.43201 49000 -10453.828 -10453.828 -10524.562 -10524.562 273.74702 273.74702 28026.936 28026.936 205.64308 205.64308 Loop time of 202.355 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.210 hours/ns, 4.942 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 | 201.85 | 201.85 | 201.85 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093413 | 0.093413 | 0.093413 | 0.0 | 0.05 Output | 0.0001929 | 0.0001929 | 0.0001929 | 0.0 | 0.00 Modify | 0.34934 | 0.34934 | 0.34934 | 0.0 | 0.17 Other | | 0.06034 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198662.0 ave 198662 max 198662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198662 Ave neighs/atom = 99.331000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.526376000113, Press = -1.71625988202805 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10453.828 -10453.828 -10524.562 -10524.562 273.74702 273.74702 28026.936 28026.936 205.64308 205.64308 50000 -10454.914 -10454.914 -10525.617 -10525.617 273.62715 273.62715 28039.691 28039.691 -527.67163 -527.67163 Loop time of 202.587 on 1 procs for 1000 steps with 2000 atoms Performance: 0.426 ns/day, 56.274 hours/ns, 4.936 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 | 202.08 | 202.08 | 202.08 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093708 | 0.093708 | 0.093708 | 0.0 | 0.05 Output | 0.00015374 | 0.00015374 | 0.00015374 | 0.0 | 0.00 Modify | 0.34888 | 0.34888 | 0.34888 | 0.0 | 0.17 Other | | 0.06089 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198560.0 ave 198560 max 198560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198560 Ave neighs/atom = 99.280000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.544318083453, Press = -1.12320703846714 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10454.914 -10454.914 -10525.617 -10525.617 273.62715 273.62715 28039.691 28039.691 -527.67163 -527.67163 51000 -10456.869 -10456.869 -10526.603 -10526.603 269.87809 269.87809 27993.9 27993.9 1702.8605 1702.8605 Loop time of 202.288 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.191 hours/ns, 4.943 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 | 201.78 | 201.78 | 201.78 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094387 | 0.094387 | 0.094387 | 0.0 | 0.05 Output | 0.00015529 | 0.00015529 | 0.00015529 | 0.0 | 0.00 Modify | 0.34929 | 0.34929 | 0.34929 | 0.0 | 0.17 Other | | 0.06038 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198316.0 ave 198316 max 198316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198316 Ave neighs/atom = 99.158000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.575714498011, Press = -1.74065382275707 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10456.869 -10456.869 -10526.603 -10526.603 269.87809 269.87809 27993.9 27993.9 1702.8605 1702.8605 52000 -10454.451 -10454.451 -10524.823 -10524.823 272.34591 272.34591 28076.61 28076.61 -2710.4951 -2710.4951 Loop time of 202.57 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.269 hours/ns, 4.937 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 | 202.07 | 202.07 | 202.07 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093597 | 0.093597 | 0.093597 | 0.0 | 0.05 Output | 0.00019402 | 0.00019402 | 0.00019402 | 0.0 | 0.00 Modify | 0.35013 | 0.35013 | 0.35013 | 0.0 | 0.17 Other | | 0.06053 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199112.0 ave 199112 max 199112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199112 Ave neighs/atom = 99.556000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.573988293937, Press = -1.6325538374842 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10454.451 -10454.451 -10524.823 -10524.823 272.34591 272.34591 28076.61 28076.61 -2710.4951 -2710.4951 53000 -10458.313 -10458.313 -10528.195 -10528.195 270.45212 270.45212 27982.645 27982.645 2166.5608 2166.5608 Loop time of 201.641 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.011 hours/ns, 4.959 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 | 201.14 | 201.14 | 201.14 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094408 | 0.094408 | 0.094408 | 0.0 | 0.05 Output | 0.00015356 | 0.00015356 | 0.00015356 | 0.0 | 0.00 Modify | 0.34876 | 0.34876 | 0.34876 | 0.0 | 0.17 Other | | 0.06081 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197520.0 ave 197520 max 197520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197520 Ave neighs/atom = 98.760000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.532174501209, Press = -0.84086087276533 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10458.313 -10458.313 -10528.195 -10528.195 270.45212 270.45212 27982.645 27982.645 2166.5608 2166.5608 54000 -10454.976 -10454.976 -10524.134 -10524.134 267.6472 267.6472 28041.632 28041.632 -722.73496 -722.73496 Loop time of 203.526 on 1 procs for 1000 steps with 2000 atoms Performance: 0.425 ns/day, 56.535 hours/ns, 4.913 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 | 203.02 | 203.02 | 203.02 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093769 | 0.093769 | 0.093769 | 0.0 | 0.05 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.35176 | 0.35176 | 0.35176 | 0.0 | 0.17 Other | | 0.06041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199512.0 ave 199512 max 199512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199512 Ave neighs/atom = 99.756000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.490468825264, Press = -1.76336049552922 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10454.976 -10454.976 -10524.134 -10524.134 267.6472 267.6472 28041.632 28041.632 -722.73496 -722.73496 55000 -10456.066 -10456.066 -10526.565 -10526.565 272.84179 272.84179 28018.689 28018.689 218.19225 218.19225 Loop time of 201.843 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.067 hours/ns, 4.954 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 | 201.34 | 201.34 | 201.34 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09378 | 0.09378 | 0.09378 | 0.0 | 0.05 Output | 0.00015529 | 0.00015529 | 0.00015529 | 0.0 | 0.00 Modify | 0.34941 | 0.34941 | 0.34941 | 0.0 | 0.17 Other | | 0.06031 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198092.0 ave 198092 max 198092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198092 Ave neighs/atom = 99.046000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.470417686809, Press = -0.861101927388708 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10456.066 -10456.066 -10526.565 -10526.565 272.84179 272.84179 28018.689 28018.689 218.19225 218.19225 56000 -10456.01 -10456.01 -10527.043 -10527.043 274.90316 274.90316 28025.595 28025.595 -58.38649 -58.38649 Loop time of 202.539 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.261 hours/ns, 4.937 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 | 202.03 | 202.03 | 202.03 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094271 | 0.094271 | 0.094271 | 0.0 | 0.05 Output | 0.00019787 | 0.00019787 | 0.00019787 | 0.0 | 0.00 Modify | 0.34949 | 0.34949 | 0.34949 | 0.0 | 0.17 Other | | 0.06042 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198978.0 ave 198978 max 198978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198978 Ave neighs/atom = 99.489000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.46601534358, Press = -1.82623460706005 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10456.01 -10456.01 -10527.043 -10527.043 274.90316 274.90316 28025.595 28025.595 -58.38649 -58.38649 57000 -10452.913 -10452.913 -10527.483 -10527.483 288.59427 288.59427 28042.845 28042.845 -1019.8759 -1019.8759 Loop time of 202.042 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.123 hours/ns, 4.949 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 | 201.54 | 201.54 | 201.54 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09344 | 0.09344 | 0.09344 | 0.0 | 0.05 Output | 0.00015477 | 0.00015477 | 0.00015477 | 0.0 | 0.00 Modify | 0.34871 | 0.34871 | 0.34871 | 0.0 | 0.17 Other | | 0.06035 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198614.0 ave 198614 max 198614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198614 Ave neighs/atom = 99.307000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.445477696734, Press = -0.721748469458204 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10452.913 -10452.913 -10527.483 -10527.483 288.59427 288.59427 28042.845 28042.845 -1019.8759 -1019.8759 58000 -10454.769 -10454.769 -10525.778 -10525.778 274.80864 274.80864 27999.986 27999.986 1542.5251 1542.5251 Loop time of 201.49 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.969 hours/ns, 4.963 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 | 200.99 | 200.99 | 200.99 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093989 | 0.093989 | 0.093989 | 0.0 | 0.05 Output | 0.00015422 | 0.00015422 | 0.00015422 | 0.0 | 0.00 Modify | 0.34951 | 0.34951 | 0.34951 | 0.0 | 0.17 Other | | 0.06024 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198364.0 ave 198364 max 198364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198364 Ave neighs/atom = 99.182000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.484322482673, Press = -1.8556107448783 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10454.769 -10454.769 -10525.778 -10525.778 274.80864 274.80864 27999.986 27999.986 1542.5251 1542.5251 59000 -10454.758 -10454.758 -10526.496 -10526.496 277.63604 277.63604 28065.345 28065.345 -2182.7477 -2182.7477 Loop time of 201.793 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.053 hours/ns, 4.956 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 | 201.29 | 201.29 | 201.29 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093698 | 0.093698 | 0.093698 | 0.0 | 0.05 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.34906 | 0.34906 | 0.34906 | 0.0 | 0.17 Other | | 0.06042 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199154.0 ave 199154 max 199154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199154 Ave neighs/atom = 99.577000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.484773395814, Press = -1.27887406720107 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10454.758 -10454.758 -10526.496 -10526.496 277.63604 277.63604 28065.345 28065.345 -2182.7477 -2182.7477 60000 -10455.07 -10455.07 -10525.93 -10525.93 274.23608 274.23608 27988.785 27988.785 2135.537 2135.537 Loop time of 201.506 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.974 hours/ns, 4.963 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 | 201 | 201 | 201 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093621 | 0.093621 | 0.093621 | 0.0 | 0.05 Output | 0.00015486 | 0.00015486 | 0.00015486 | 0.0 | 0.00 Modify | 0.34905 | 0.34905 | 0.34905 | 0.0 | 0.17 Other | | 0.06019 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197990.0 ave 197990 max 197990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197990 Ave neighs/atom = 98.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.517721464966, Press = -0.944024011301669 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10455.07 -10455.07 -10525.93 -10525.93 274.23608 274.23608 27988.785 27988.785 2135.537 2135.537 61000 -10454.86 -10454.86 -10525.674 -10525.674 274.05732 274.05732 28059.948 28059.948 -1760.688 -1760.688 Loop time of 202.164 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.157 hours/ns, 4.946 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 | 201.66 | 201.66 | 201.66 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093537 | 0.093537 | 0.093537 | 0.0 | 0.05 Output | 0.00015502 | 0.00015502 | 0.00015502 | 0.0 | 0.00 Modify | 0.34883 | 0.34883 | 0.34883 | 0.0 | 0.17 Other | | 0.06012 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199216.0 ave 199216 max 199216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199216 Ave neighs/atom = 99.608000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.505380665895, Press = -1.8174237508573 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10454.86 -10454.86 -10525.674 -10525.674 274.05732 274.05732 28059.948 28059.948 -1760.688 -1760.688 62000 -10454.402 -10454.402 -10525.725 -10525.725 276.02388 276.02388 28018.233 28018.233 427.04389 427.04389 Loop time of 201.313 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.920 hours/ns, 4.967 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 | 200.81 | 200.81 | 200.81 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093629 | 0.093629 | 0.093629 | 0.0 | 0.05 Output | 0.00015324 | 0.00015324 | 0.00015324 | 0.0 | 0.00 Modify | 0.34993 | 0.34993 | 0.34993 | 0.0 | 0.17 Other | | 0.06042 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197834.0 ave 197834 max 197834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197834 Ave neighs/atom = 98.917000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.548696572217, Press = -0.90783165918256 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10454.402 -10454.402 -10525.725 -10525.725 276.02388 276.02388 28018.233 28018.233 427.04389 427.04389 63000 -10456.726 -10456.726 -10525.013 -10525.013 264.2779 264.2779 28024.312 28024.312 176.75563 176.75563 Loop time of 202.184 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.162 hours/ns, 4.946 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 | 201.68 | 201.68 | 201.68 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093726 | 0.093726 | 0.093726 | 0.0 | 0.05 Output | 0.00015477 | 0.00015477 | 0.00015477 | 0.0 | 0.00 Modify | 0.3493 | 0.3493 | 0.3493 | 0.0 | 0.17 Other | | 0.06071 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198794.0 ave 198794 max 198794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198794 Ave neighs/atom = 99.397000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.533093012869, Press = -1.39243947854824 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10456.726 -10456.726 -10525.013 -10525.013 264.2779 264.2779 28024.312 28024.312 176.75563 176.75563 64000 -10456.692 -10456.692 -10525.936 -10525.936 267.98389 267.98389 28026.355 28026.355 -73.201885 -73.201885 Loop time of 202.438 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.233 hours/ns, 4.940 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 | 201.93 | 201.93 | 201.93 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093587 | 0.093587 | 0.093587 | 0.0 | 0.05 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.34843 | 0.34843 | 0.34843 | 0.0 | 0.17 Other | | 0.06087 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198620.0 ave 198620 max 198620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198620 Ave neighs/atom = 99.310000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.543511898864, Press = -0.989382916934798 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10456.692 -10456.692 -10525.936 -10525.936 267.98389 267.98389 28026.355 28026.355 -73.201885 -73.201885 65000 -10455.128 -10455.128 -10524.4 -10524.4 268.08709 268.08709 28016.751 28016.751 651.70435 651.70435 Loop time of 200.889 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.803 hours/ns, 4.978 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 | 200.39 | 200.39 | 200.39 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093447 | 0.093447 | 0.093447 | 0.0 | 0.05 Output | 0.00014657 | 0.00014657 | 0.00014657 | 0.0 | 0.00 Modify | 0.34644 | 0.34644 | 0.34644 | 0.0 | 0.17 Other | | 0.05994 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198552.0 ave 198552 max 198552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198552 Ave neighs/atom = 99.276000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.555027673369, Press = -1.54856799113544 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10455.128 -10455.128 -10524.4 -10524.4 268.08709 268.08709 28016.751 28016.751 651.70435 651.70435 66000 -10455.511 -10455.511 -10526.359 -10526.359 274.1858 274.1858 28064.918 28064.918 -2094.2116 -2094.2116 Loop time of 192.919 on 1 procs for 1000 steps with 2000 atoms Performance: 0.448 ns/day, 53.589 hours/ns, 5.184 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 | 192.43 | 192.43 | 192.43 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090468 | 0.090468 | 0.090468 | 0.0 | 0.05 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.00 Modify | 0.33525 | 0.33525 | 0.33525 | 0.0 | 0.17 Other | | 0.05902 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198584.0 ave 198584 max 198584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198584 Ave neighs/atom = 99.292000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.590153923535, Press = -0.620995641941139 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10455.511 -10455.511 -10526.359 -10526.359 274.1858 274.1858 28064.918 28064.918 -2094.2116 -2094.2116 67000 -10452.817 -10452.817 -10523.112 -10523.112 272.051 272.051 27982.494 27982.494 2765.7391 2765.7391 Loop time of 194.201 on 1 procs for 1000 steps with 2000 atoms Performance: 0.445 ns/day, 53.945 hours/ns, 5.149 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 | 193.71 | 193.71 | 193.71 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090435 | 0.090435 | 0.090435 | 0.0 | 0.05 Output | 0.000148 | 0.000148 | 0.000148 | 0.0 | 0.00 Modify | 0.33896 | 0.33896 | 0.33896 | 0.0 | 0.17 Other | | 0.05931 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197984.0 ave 197984 max 197984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197984 Ave neighs/atom = 98.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.583833685839, Press = -1.4346859758635 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10452.817 -10452.817 -10523.112 -10523.112 272.051 272.051 27982.494 27982.494 2765.7391 2765.7391 68000 -10456.267 -10456.267 -10525.375 -10525.375 267.45538 267.45538 28059.286 28059.286 -1863.1356 -1863.1356 Loop time of 193.637 on 1 procs for 1000 steps with 2000 atoms Performance: 0.446 ns/day, 53.788 hours/ns, 5.164 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 | 193.15 | 193.15 | 193.15 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090107 | 0.090107 | 0.090107 | 0.0 | 0.05 Output | 0.00014597 | 0.00014597 | 0.00014597 | 0.0 | 0.00 Modify | 0.33673 | 0.33673 | 0.33673 | 0.0 | 0.17 Other | | 0.05898 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199186.0 ave 199186 max 199186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199186 Ave neighs/atom = 99.593000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.576457825532, Press = -1.32785130327842 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10456.267 -10456.267 -10525.375 -10525.375 267.45538 267.45538 28059.286 28059.286 -1863.1356 -1863.1356 69000 -10452.223 -10452.223 -10523.573 -10523.573 276.13123 276.13123 28012.846 28012.846 1107.3794 1107.3794 Loop time of 197.877 on 1 procs for 1000 steps with 2000 atoms Performance: 0.437 ns/day, 54.966 hours/ns, 5.054 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 | 197.38 | 197.38 | 197.38 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092547 | 0.092547 | 0.092547 | 0.0 | 0.05 Output | 0.00014764 | 0.00014764 | 0.00014764 | 0.0 | 0.00 Modify | 0.34497 | 0.34497 | 0.34497 | 0.0 | 0.17 Other | | 0.05985 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198156.0 ave 198156 max 198156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198156 Ave neighs/atom = 99.078000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.579481382739, Press = -0.809036907069693 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10452.223 -10452.223 -10523.573 -10523.573 276.13123 276.13123 28012.846 28012.846 1107.3794 1107.3794 70000 -10455.655 -10455.655 -10525.724 -10525.724 271.1727 271.1727 28031.845 28031.845 -240.59093 -240.59093 Loop time of 193.089 on 1 procs for 1000 steps with 2000 atoms Performance: 0.447 ns/day, 53.636 hours/ns, 5.179 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 | 192.6 | 192.6 | 192.6 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090537 | 0.090537 | 0.090537 | 0.0 | 0.05 Output | 0.00014503 | 0.00014503 | 0.00014503 | 0.0 | 0.00 Modify | 0.33655 | 0.33655 | 0.33655 | 0.0 | 0.17 Other | | 0.05882 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198616.0 ave 198616 max 198616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198616 Ave neighs/atom = 99.308000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.601281024571, Press = -1.30306746033164 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10455.655 -10455.655 -10525.724 -10525.724 271.1727 271.1727 28031.845 28031.845 -240.59093 -240.59093 71000 -10452.917 -10452.917 -10525.074 -10525.074 279.25441 279.25441 28031.496 28031.496 -31.219224 -31.219224 Loop time of 195.728 on 1 procs for 1000 steps with 2000 atoms Performance: 0.441 ns/day, 54.369 hours/ns, 5.109 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 | 195.24 | 195.24 | 195.24 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09159 | 0.09159 | 0.09159 | 0.0 | 0.05 Output | 0.00019141 | 0.00019141 | 0.00019141 | 0.0 | 0.00 Modify | 0.33961 | 0.33961 | 0.33961 | 0.0 | 0.17 Other | | 0.05963 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198666.0 ave 198666 max 198666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198666 Ave neighs/atom = 99.333000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.593836596903, Press = -1.02110953110437 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10452.917 -10452.917 -10525.074 -10525.074 279.25441 279.25441 28031.496 28031.496 -31.219224 -31.219224 72000 -10454.739 -10454.739 -10526.673 -10526.673 278.39475 278.39475 28029.323 28029.323 -155.53203 -155.53203 Loop time of 195.812 on 1 procs for 1000 steps with 2000 atoms Performance: 0.441 ns/day, 54.392 hours/ns, 5.107 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 | 195.32 | 195.32 | 195.32 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091425 | 0.091425 | 0.091425 | 0.0 | 0.05 Output | 0.00014683 | 0.00014683 | 0.00014683 | 0.0 | 0.00 Modify | 0.34039 | 0.34039 | 0.34039 | 0.0 | 0.17 Other | | 0.05978 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198570.0 ave 198570 max 198570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198570 Ave neighs/atom = 99.285000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.612695239769, Press = -1.26070434470321 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10454.739 -10454.739 -10526.673 -10526.673 278.39475 278.39475 28029.323 28029.323 -155.53203 -155.53203 73000 -10453.709 -10453.709 -10525.161 -10525.161 276.52655 276.52655 28027.275 28027.275 56.828903 56.828903 Loop time of 193.516 on 1 procs for 1000 steps with 2000 atoms Performance: 0.446 ns/day, 53.754 hours/ns, 5.168 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 | 193.03 | 193.03 | 193.03 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090677 | 0.090677 | 0.090677 | 0.0 | 0.05 Output | 0.00014724 | 0.00014724 | 0.00014724 | 0.0 | 0.00 Modify | 0.33759 | 0.33759 | 0.33759 | 0.0 | 0.17 Other | | 0.05906 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198656.0 ave 198656 max 198656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198656 Ave neighs/atom = 99.328000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.611423617412, Press = -0.912050076682059 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10453.709 -10453.709 -10525.161 -10525.161 276.52655 276.52655 28027.275 28027.275 56.828903 56.828903 74000 -10459.395 -10459.395 -10528.8 -10528.8 268.6042 268.6042 28025.369 28025.369 -278.82327 -278.82327 Loop time of 192.978 on 1 procs for 1000 steps with 2000 atoms Performance: 0.448 ns/day, 53.605 hours/ns, 5.182 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 | 192.49 | 192.49 | 192.49 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09086 | 0.09086 | 0.09086 | 0.0 | 0.05 Output | 0.00014669 | 0.00014669 | 0.00014669 | 0.0 | 0.00 Modify | 0.33569 | 0.33569 | 0.33569 | 0.0 | 0.17 Other | | 0.05999 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198446.0 ave 198446 max 198446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198446 Ave neighs/atom = 99.223000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.594748981222, Press = -1.50957137428746 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10459.395 -10459.395 -10528.8 -10528.8 268.6042 268.6042 28025.369 28025.369 -278.82327 -278.82327 75000 -10453.505 -10453.505 -10524.395 -10524.395 274.35075 274.35075 28034.034 28034.034 -273.25779 -273.25779 Loop time of 196.673 on 1 procs for 1000 steps with 2000 atoms Performance: 0.439 ns/day, 54.631 hours/ns, 5.085 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 | 196.18 | 196.18 | 196.18 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092008 | 0.092008 | 0.092008 | 0.0 | 0.05 Output | 0.00015337 | 0.00015337 | 0.00015337 | 0.0 | 0.00 Modify | 0.34115 | 0.34115 | 0.34115 | 0.0 | 0.17 Other | | 0.06007 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199040.0 ave 199040 max 199040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199040 Ave neighs/atom = 99.520000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.559930232438, Press = -0.441814754023572 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10453.505 -10453.505 -10524.395 -10524.395 274.35075 274.35075 28034.034 28034.034 -273.25779 -273.25779 76000 -10456.618 -10456.618 -10526.16 -10526.16 269.13601 269.13601 28004.135 28004.135 1211.1328 1211.1328 Loop time of 193.468 on 1 procs for 1000 steps with 2000 atoms Performance: 0.447 ns/day, 53.741 hours/ns, 5.169 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 | 192.98 | 192.98 | 192.98 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090819 | 0.090819 | 0.090819 | 0.0 | 0.05 Output | 0.0001464 | 0.0001464 | 0.0001464 | 0.0 | 0.00 Modify | 0.33768 | 0.33768 | 0.33768 | 0.0 | 0.17 Other | | 0.05919 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198362.0 ave 198362 max 198362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198362 Ave neighs/atom = 99.181000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.555877095357, Press = -1.71984910411133 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10456.618 -10456.618 -10526.16 -10526.16 269.13601 269.13601 28004.135 28004.135 1211.1328 1211.1328 77000 -10452.51 -10452.51 -10523.6 -10523.6 275.12423 275.12423 28063.916 28063.916 -1800.1943 -1800.1943 Loop time of 193.724 on 1 procs for 1000 steps with 2000 atoms Performance: 0.446 ns/day, 53.812 hours/ns, 5.162 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 | 193.24 | 193.24 | 193.24 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090464 | 0.090464 | 0.090464 | 0.0 | 0.05 Output | 0.00019444 | 0.00019444 | 0.00019444 | 0.0 | 0.00 Modify | 0.33639 | 0.33639 | 0.33639 | 0.0 | 0.17 Other | | 0.05889 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198986.0 ave 198986 max 198986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198986 Ave neighs/atom = 99.493000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.549583271652, Press = -0.715197934699034 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10452.51 -10452.51 -10523.6 -10523.6 275.12423 275.12423 28063.916 28063.916 -1800.1943 -1800.1943 78000 -10455.096 -10455.096 -10526.172 -10526.172 275.07268 275.07268 27993.532 27993.532 1817.9603 1817.9603 Loop time of 194.131 on 1 procs for 1000 steps with 2000 atoms Performance: 0.445 ns/day, 53.925 hours/ns, 5.151 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 | 193.64 | 193.64 | 193.64 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090114 | 0.090114 | 0.090114 | 0.0 | 0.05 Output | 0.00016342 | 0.00016342 | 0.00016342 | 0.0 | 0.00 Modify | 0.33887 | 0.33887 | 0.33887 | 0.0 | 0.17 Other | | 0.05929 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197698.0 ave 197698 max 197698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197698 Ave neighs/atom = 98.849000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.535785275202, Press = -1.12535646564424 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10455.096 -10455.096 -10526.172 -10526.172 275.07268 275.07268 27993.532 27993.532 1817.9603 1817.9603 79000 -10458.729 -10458.729 -10528.979 -10528.979 271.8745 271.8745 28038.832 28038.832 -989.79241 -989.79241 Loop time of 192.001 on 1 procs for 1000 steps with 2000 atoms Performance: 0.450 ns/day, 53.334 hours/ns, 5.208 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 | 191.52 | 191.52 | 191.52 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09002 | 0.09002 | 0.09002 | 0.0 | 0.05 Output | 0.00014944 | 0.00014944 | 0.00014944 | 0.0 | 0.00 Modify | 0.33411 | 0.33411 | 0.33411 | 0.0 | 0.17 Other | | 0.0585 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199228.0 ave 199228 max 199228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199228 Ave neighs/atom = 99.614000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.509604234239, Press = -1.22065055251181 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10458.729 -10458.729 -10528.979 -10528.979 271.8745 271.8745 28038.832 28038.832 -989.79241 -989.79241 80000 -10453.668 -10453.668 -10526.045 -10526.045 280.10468 280.10468 28021.626 28021.626 191.23733 191.23733 Loop time of 198.414 on 1 procs for 1000 steps with 2000 atoms Performance: 0.435 ns/day, 55.115 hours/ns, 5.040 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 | 197.92 | 197.92 | 197.92 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092541 | 0.092541 | 0.092541 | 0.0 | 0.05 Output | 0.00014678 | 0.00014678 | 0.00014678 | 0.0 | 0.00 Modify | 0.34485 | 0.34485 | 0.34485 | 0.0 | 0.17 Other | | 0.06036 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198598.0 ave 198598 max 198598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198598 Ave neighs/atom = 99.299000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.479287399744, Press = -0.925425422548774 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10453.668 -10453.668 -10526.045 -10526.045 280.10468 280.10468 28021.626 28021.626 191.23733 191.23733 81000 -10455.085 -10455.085 -10526.921 -10526.921 278.01347 278.01347 28029.466 28029.466 -284.76188 -284.76188 Loop time of 192.777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.448 ns/day, 53.549 hours/ns, 5.187 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 | 192.29 | 192.29 | 192.29 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090556 | 0.090556 | 0.090556 | 0.0 | 0.05 Output | 0.00015276 | 0.00015276 | 0.00015276 | 0.0 | 0.00 Modify | 0.3354 | 0.3354 | 0.3354 | 0.0 | 0.17 Other | | 0.0587 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198790.0 ave 198790 max 198790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198790 Ave neighs/atom = 99.395000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.470646891393, Press = -1.25087049181293 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -10455.085 -10455.085 -10526.921 -10526.921 278.01347 278.01347 28029.466 28029.466 -284.76188 -284.76188 82000 -10454.893 -10454.893 -10527.374 -10527.374 280.50759 280.50759 28031.091 28031.091 -341.31446 -341.31446 Loop time of 194.711 on 1 procs for 1000 steps with 2000 atoms Performance: 0.444 ns/day, 54.086 hours/ns, 5.136 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 | 194.22 | 194.22 | 194.22 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090678 | 0.090678 | 0.090678 | 0.0 | 0.05 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.33983 | 0.33983 | 0.33983 | 0.0 | 0.17 Other | | 0.05986 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198566.0 ave 198566 max 198566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198566 Ave neighs/atom = 99.283000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.497192442999, Press = -0.756116646957089 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -10454.893 -10454.893 -10527.374 -10527.374 280.50759 280.50759 28031.091 28031.091 -341.31446 -341.31446 83000 -10455.573 -10455.573 -10524.409 -10524.409 266.40443 266.40443 28001.639 28001.639 1438.665 1438.665 Loop time of 194.551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.444 ns/day, 54.042 hours/ns, 5.140 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 | 194.06 | 194.06 | 194.06 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089768 | 0.089768 | 0.089768 | 0.0 | 0.05 Output | 0.00014743 | 0.00014743 | 0.00014743 | 0.0 | 0.00 Modify | 0.33797 | 0.33797 | 0.33797 | 0.0 | 0.17 Other | | 0.05977 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198544.0 ave 198544 max 198544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198544 Ave neighs/atom = 99.272000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.493198331389, Press = -1.78269056991054 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -10455.573 -10455.573 -10524.409 -10524.409 266.40443 266.40443 28001.639 28001.639 1438.665 1438.665 84000 -10456.531 -10456.531 -10525.837 -10525.837 268.224 268.224 28062.922 28062.922 -2078.567 -2078.567 Loop time of 192.822 on 1 procs for 1000 steps with 2000 atoms Performance: 0.448 ns/day, 53.562 hours/ns, 5.186 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 | 192.34 | 192.34 | 192.34 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09071 | 0.09071 | 0.09071 | 0.0 | 0.05 Output | 0.00014741 | 0.00014741 | 0.00014741 | 0.0 | 0.00 Modify | 0.33438 | 0.33438 | 0.33438 | 0.0 | 0.17 Other | | 0.05905 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198780.0 ave 198780 max 198780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198780 Ave neighs/atom = 99.390000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.510178043204, Press = -0.489449127512779 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -10456.531 -10456.531 -10525.837 -10525.837 268.224 268.224 28062.922 28062.922 -2078.567 -2078.567 85000 -10458.156 -10458.156 -10525.498 -10525.498 260.61848 260.61848 27991.622 27991.622 1742.4376 1742.4376 Loop time of 194.905 on 1 procs for 1000 steps with 2000 atoms Performance: 0.443 ns/day, 54.140 hours/ns, 5.131 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 | 194.41 | 194.41 | 194.41 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091346 | 0.091346 | 0.091346 | 0.0 | 0.05 Output | 0.00014688 | 0.00014688 | 0.00014688 | 0.0 | 0.00 Modify | 0.34001 | 0.34001 | 0.34001 | 0.0 | 0.17 Other | | 0.05946 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197964.0 ave 197964 max 197964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197964 Ave neighs/atom = 98.982000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.515057375805, Press = -1.16306504684317 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -10458.156 -10458.156 -10525.498 -10525.498 260.61848 260.61848 27991.622 27991.622 1742.4376 1742.4376 86000 -10454.609 -10454.609 -10525.48 -10525.48 274.28182 274.28182 28048.666 28048.666 -1137.3508 -1137.3508 Loop time of 199.518 on 1 procs for 1000 steps with 2000 atoms Performance: 0.433 ns/day, 55.422 hours/ns, 5.012 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 | 199.02 | 199.02 | 199.02 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093294 | 0.093294 | 0.093294 | 0.0 | 0.05 Output | 0.00016631 | 0.00016631 | 0.00016631 | 0.0 | 0.00 Modify | 0.34529 | 0.34529 | 0.34529 | 0.0 | 0.17 Other | | 0.05955 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199220.0 ave 199220 max 199220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199220 Ave neighs/atom = 99.610000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.503635803271, Press = -1.06369283818546 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -10454.609 -10454.609 -10525.48 -10525.48 274.28182 274.28182 28048.666 28048.666 -1137.3508 -1137.3508 87000 -10456.578 -10456.578 -10526.538 -10526.538 270.75365 270.75365 28007.743 28007.743 967.5524 967.5524 Loop time of 192.319 on 1 procs for 1000 steps with 2000 atoms Performance: 0.449 ns/day, 53.422 hours/ns, 5.200 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 | 191.83 | 191.83 | 191.83 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090287 | 0.090287 | 0.090287 | 0.0 | 0.05 Output | 0.00023594 | 0.00023594 | 0.00023594 | 0.0 | 0.00 Modify | 0.33565 | 0.33565 | 0.33565 | 0.0 | 0.17 Other | | 0.05894 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198282.0 ave 198282 max 198282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198282 Ave neighs/atom = 99.141000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.46544429457, Press = -0.739690734557003 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -10456.578 -10456.578 -10526.538 -10526.538 270.75365 270.75365 28007.743 28007.743 967.5524 967.5524 88000 -10454.045 -10454.045 -10524.76 -10524.76 273.67335 273.67335 28055.269 28055.269 -1363.0798 -1363.0798 Loop time of 192.791 on 1 procs for 1000 steps with 2000 atoms Performance: 0.448 ns/day, 53.553 hours/ns, 5.187 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 | 192.31 | 192.31 | 192.31 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090132 | 0.090132 | 0.090132 | 0.0 | 0.05 Output | 0.00014819 | 0.00014819 | 0.00014819 | 0.0 | 0.00 Modify | 0.33616 | 0.33616 | 0.33616 | 0.0 | 0.17 Other | | 0.05873 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199060.0 ave 199060 max 199060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199060 Ave neighs/atom = 99.530000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.462594464754, Press = -1.7255633052461 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -10454.045 -10454.045 -10524.76 -10524.76 273.67335 273.67335 28055.269 28055.269 -1363.0798 -1363.0798 89000 -10457.95 -10457.95 -10527.713 -10527.713 269.98827 269.98827 28017.512 28017.512 287.33187 287.33187 Loop time of 192.352 on 1 procs for 1000 steps with 2000 atoms Performance: 0.449 ns/day, 53.431 hours/ns, 5.199 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 | 191.87 | 191.87 | 191.87 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090956 | 0.090956 | 0.090956 | 0.0 | 0.05 Output | 0.00018591 | 0.00018591 | 0.00018591 | 0.0 | 0.00 Modify | 0.33589 | 0.33589 | 0.33589 | 0.0 | 0.17 Other | | 0.05902 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197922.0 ave 197922 max 197922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197922 Ave neighs/atom = 98.961000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.433121160065, Press = 0.219815696516822 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -10457.95 -10457.95 -10527.713 -10527.713 269.98827 269.98827 28017.512 28017.512 287.33187 287.33187 90000 -10454.472 -10454.472 -10525.184 -10525.184 273.66153 273.66153 28017.78 28017.78 590.37745 590.37745 Loop time of 194.757 on 1 procs for 1000 steps with 2000 atoms Performance: 0.444 ns/day, 54.099 hours/ns, 5.135 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 | 194.27 | 194.27 | 194.27 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091075 | 0.091075 | 0.091075 | 0.0 | 0.05 Output | 0.00014586 | 0.00014586 | 0.00014586 | 0.0 | 0.00 Modify | 0.33986 | 0.33986 | 0.33986 | 0.0 | 0.17 Other | | 0.05893 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198872.0 ave 198872 max 198872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198872 Ave neighs/atom = 99.436000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.412702511019, Press = -1.43533527684035 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -10454.472 -10454.472 -10525.184 -10525.184 273.66153 273.66153 28017.78 28017.78 590.37745 590.37745 91000 -10458.396 -10458.396 -10527.529 -10527.529 267.5518 267.5518 28035.916 28035.916 -585.05975 -585.05975 Loop time of 193.277 on 1 procs for 1000 steps with 2000 atoms Performance: 0.447 ns/day, 53.688 hours/ns, 5.174 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 | 192.79 | 192.79 | 192.79 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091249 | 0.091249 | 0.091249 | 0.0 | 0.05 Output | 0.0001494 | 0.0001494 | 0.0001494 | 0.0 | 0.00 Modify | 0.33728 | 0.33728 | 0.33728 | 0.0 | 0.17 Other | | 0.05983 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198552.0 ave 198552 max 198552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198552 Ave neighs/atom = 99.276000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.389773995804, Press = -0.598972094885075 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -10458.396 -10458.396 -10527.529 -10527.529 267.5518 267.5518 28035.916 28035.916 -585.05975 -585.05975 92000 -10456.078 -10456.078 -10527.006 -10527.006 274.49933 274.49933 28011.533 28011.533 865.8213 865.8213 Loop time of 194.842 on 1 procs for 1000 steps with 2000 atoms Performance: 0.443 ns/day, 54.123 hours/ns, 5.132 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 | 194.35 | 194.35 | 194.35 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091021 | 0.091021 | 0.091021 | 0.0 | 0.05 Output | 0.00014733 | 0.00014733 | 0.00014733 | 0.0 | 0.00 Modify | 0.33978 | 0.33978 | 0.33978 | 0.0 | 0.17 Other | | 0.0594 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198536.0 ave 198536 max 198536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198536 Ave neighs/atom = 99.268000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358822293245, Press = -0.984597285354258 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -10456.078 -10456.078 -10527.006 -10527.006 274.49933 274.49933 28011.533 28011.533 865.8213 865.8213 93000 -10456.275 -10456.275 -10525.428 -10525.428 267.62836 267.62836 28057.081 28057.081 -1694.0813 -1694.0813 Loop time of 195 on 1 procs for 1000 steps with 2000 atoms Performance: 0.443 ns/day, 54.167 hours/ns, 5.128 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 | 194.51 | 194.51 | 194.51 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090999 | 0.090999 | 0.090999 | 0.0 | 0.05 Output | 0.00016187 | 0.00016187 | 0.00016187 | 0.0 | 0.00 Modify | 0.33837 | 0.33837 | 0.33837 | 0.0 | 0.17 Other | | 0.05961 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199170.0 ave 199170 max 199170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199170 Ave neighs/atom = 99.585000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.353924220307, Press = -0.970594426361155 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -10456.275 -10456.275 -10525.428 -10525.428 267.62836 267.62836 28057.081 28057.081 -1694.0813 -1694.0813 94000 -10454.328 -10454.328 -10524.464 -10524.464 271.43038 271.43038 27959.403 27959.403 3711.6299 3711.6299 Loop time of 201.878 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.077 hours/ns, 4.953 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 | 201.37 | 201.37 | 201.37 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094051 | 0.094051 | 0.094051 | 0.0 | 0.05 Output | 0.00014756 | 0.00014756 | 0.00014756 | 0.0 | 0.00 Modify | 0.35252 | 0.35252 | 0.35252 | 0.0 | 0.17 Other | | 0.06129 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197952.0 ave 197952 max 197952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197952 Ave neighs/atom = 98.976000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.344349108587, Press = -0.41300375057151 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -10454.328 -10454.328 -10524.464 -10524.464 271.43038 271.43038 27959.403 27959.403 3711.6299 3711.6299 95000 -10454.43 -10454.43 -10525.128 -10525.128 273.60853 273.60853 28062.856 28062.856 -1911.8924 -1911.8924 Loop time of 194.892 on 1 procs for 1000 steps with 2000 atoms Performance: 0.443 ns/day, 54.137 hours/ns, 5.131 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 | 194.4 | 194.4 | 194.4 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091284 | 0.091284 | 0.091284 | 0.0 | 0.05 Output | 0.00014738 | 0.00014738 | 0.00014738 | 0.0 | 0.00 Modify | 0.33703 | 0.33703 | 0.33703 | 0.0 | 0.17 Other | | 0.0595 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199542.0 ave 199542 max 199542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199542 Ave neighs/atom = 99.771000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.331060376516, Press = -1.36346787661685 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -10454.43 -10454.43 -10525.128 -10525.128 273.60853 273.60853 28062.856 28062.856 -1911.8924 -1911.8924 96000 -10457.583 -10457.583 -10526.655 -10526.655 267.31307 267.31307 28014.259 28014.259 569.14089 569.14089 Loop time of 192.887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.448 ns/day, 53.580 hours/ns, 5.184 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 | 192.4 | 192.4 | 192.4 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090989 | 0.090989 | 0.090989 | 0.0 | 0.05 Output | 0.00014791 | 0.00014791 | 0.00014791 | 0.0 | 0.00 Modify | 0.33675 | 0.33675 | 0.33675 | 0.0 | 0.17 Other | | 0.05891 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197952.0 ave 197952 max 197952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197952 Ave neighs/atom = 98.976000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.308660029372, Press = -0.451994893308529 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -10457.583 -10457.583 -10526.655 -10526.655 267.31307 267.31307 28014.259 28014.259 569.14089 569.14089 97000 -10454.931 -10454.931 -10525.495 -10525.495 273.09262 273.09262 28026.977 28026.977 4.6370098 4.6370098 Loop time of 197.112 on 1 procs for 1000 steps with 2000 atoms Performance: 0.438 ns/day, 54.753 hours/ns, 5.073 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 | 196.62 | 196.62 | 196.62 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09271 | 0.09271 | 0.09271 | 0.0 | 0.05 Output | 0.00014989 | 0.00014989 | 0.00014989 | 0.0 | 0.00 Modify | 0.34346 | 0.34346 | 0.34346 | 0.0 | 0.17 Other | | 0.05997 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198766.0 ave 198766 max 198766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198766 Ave neighs/atom = 99.383000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.317379022487, Press = -1.16837342908929 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -10454.931 -10454.931 -10525.495 -10525.495 273.09262 273.09262 28026.977 28026.977 4.6370098 4.6370098 98000 -10452.493 -10452.493 -10524.1 -10524.1 277.12726 277.12726 28047.98 28047.98 -828.63829 -828.63829 Loop time of 195.524 on 1 procs for 1000 steps with 2000 atoms Performance: 0.442 ns/day, 54.312 hours/ns, 5.114 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 | 195.03 | 195.03 | 195.03 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0914 | 0.0914 | 0.0914 | 0.0 | 0.05 Output | 0.00014705 | 0.00014705 | 0.00014705 | 0.0 | 0.00 Modify | 0.34005 | 0.34005 | 0.34005 | 0.0 | 0.17 Other | | 0.0598 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198560.0 ave 198560 max 198560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198560 Ave neighs/atom = 99.280000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.313374356598, Press = -0.430524228053465 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -10452.493 -10452.493 -10524.1 -10524.1 277.12726 277.12726 28047.98 28047.98 -828.63829 -828.63829 99000 -10456.153 -10456.153 -10525.42 -10525.42 268.06977 268.06977 27959.636 27959.636 3706.461 3706.461 Loop time of 192.102 on 1 procs for 1000 steps with 2000 atoms Performance: 0.450 ns/day, 53.362 hours/ns, 5.206 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 | 191.62 | 191.62 | 191.62 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089723 | 0.089723 | 0.089723 | 0.0 | 0.05 Output | 0.00014741 | 0.00014741 | 0.00014741 | 0.0 | 0.00 Modify | 0.33647 | 0.33647 | 0.33647 | 0.0 | 0.18 Other | | 0.05907 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198244.0 ave 198244 max 198244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198244 Ave neighs/atom = 99.122000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.329792700618, Press = -1.31109100813666 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -10456.153 -10456.153 -10525.42 -10525.42 268.06977 268.06977 27959.636 27959.636 3706.461 3706.461 100000 -10453.468 -10453.468 -10524.672 -10524.672 275.56671 275.56671 28080.233 28080.233 -2727.4264 -2727.4264 Loop time of 198.601 on 1 procs for 1000 steps with 2000 atoms Performance: 0.435 ns/day, 55.167 hours/ns, 5.035 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 | 198.1 | 198.1 | 198.1 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092079 | 0.092079 | 0.092079 | 0.0 | 0.05 Output | 0.00014711 | 0.00014711 | 0.00014711 | 0.0 | 0.00 Modify | 0.3447 | 0.3447 | 0.3447 | 0.0 | 0.17 Other | | 0.06014 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199586.0 ave 199586 max 199586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199586 Ave neighs/atom = 99.793000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.340811878747, Press = -0.687854203681655 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -10453.468 -10453.468 -10524.672 -10524.672 275.56671 275.56671 28080.233 28080.233 -2727.4264 -2727.4264 101000 -10456.183 -10456.183 -10525.601 -10525.601 268.65462 268.65462 27993.051 27993.051 1911.2376 1911.2376 Loop time of 192.506 on 1 procs for 1000 steps with 2000 atoms Performance: 0.449 ns/day, 53.474 hours/ns, 5.195 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 | 192.02 | 192.02 | 192.02 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090854 | 0.090854 | 0.090854 | 0.0 | 0.05 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.00 Modify | 0.33691 | 0.33691 | 0.33691 | 0.0 | 0.18 Other | | 0.05942 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197620.0 ave 197620 max 197620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197620 Ave neighs/atom = 98.810000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.323973203475, Press = -0.611061008308263 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -10456.183 -10456.183 -10525.601 -10525.601 268.65462 268.65462 27993.051 27993.051 1911.2376 1911.2376 102000 -10454.51 -10454.51 -10525.105 -10525.105 273.20885 273.20885 28046.675 28046.675 -966.7299 -966.7299 Loop time of 194.424 on 1 procs for 1000 steps with 2000 atoms Performance: 0.444 ns/day, 54.007 hours/ns, 5.143 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 | 193.94 | 193.94 | 193.94 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091745 | 0.091745 | 0.091745 | 0.0 | 0.05 Output | 0.00014747 | 0.00014747 | 0.00014747 | 0.0 | 0.00 Modify | 0.33729 | 0.33729 | 0.33729 | 0.0 | 0.17 Other | | 0.05961 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199198.0 ave 199198 max 199198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199198 Ave neighs/atom = 99.599000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.313897996554, Press = -1.01797157075556 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -10454.51 -10454.51 -10525.105 -10525.105 273.20885 273.20885 28046.675 28046.675 -966.7299 -966.7299 103000 -10456.179 -10456.179 -10526.18 -10526.18 270.91284 270.91284 28008.39 28008.39 912.75155 912.75155 Loop time of 197.598 on 1 procs for 1000 steps with 2000 atoms Performance: 0.437 ns/day, 54.888 hours/ns, 5.061 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 | 197.1 | 197.1 | 197.1 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091786 | 0.091786 | 0.091786 | 0.0 | 0.05 Output | 0.00015541 | 0.00015541 | 0.00015541 | 0.0 | 0.00 Modify | 0.34349 | 0.34349 | 0.34349 | 0.0 | 0.17 Other | | 0.05973 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198218.0 ave 198218 max 198218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198218 Ave neighs/atom = 99.109000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.295103838895, Press = -0.284795492213038 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -10456.179 -10456.179 -10526.18 -10526.18 270.91284 270.91284 28008.39 28008.39 912.75155 912.75155 104000 -10457.054 -10457.054 -10527.129 -10527.129 271.19714 271.19714 28033.821 28033.821 -617.53424 -617.53424 Loop time of 197.798 on 1 procs for 1000 steps with 2000 atoms Performance: 0.437 ns/day, 54.944 hours/ns, 5.056 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 | 197.3 | 197.3 | 197.3 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092176 | 0.092176 | 0.092176 | 0.0 | 0.05 Output | 0.00014839 | 0.00014839 | 0.00014839 | 0.0 | 0.00 Modify | 0.34376 | 0.34376 | 0.34376 | 0.0 | 0.17 Other | | 0.05955 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198960.0 ave 198960 max 198960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198960 Ave neighs/atom = 99.480000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.290630738429, Press = -1.59408576612608 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -10457.054 -10457.054 -10527.129 -10527.129 271.19714 271.19714 28033.821 28033.821 -617.53424 -617.53424 105000 -10456.389 -10456.389 -10526.77 -10526.77 272.38093 272.38093 28040.667 28040.667 -916.76683 -916.76683 Loop time of 195.992 on 1 procs for 1000 steps with 2000 atoms Performance: 0.441 ns/day, 54.442 hours/ns, 5.102 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 | 195.5 | 195.5 | 195.5 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092155 | 0.092155 | 0.092155 | 0.0 | 0.05 Output | 0.00020039 | 0.00020039 | 0.00020039 | 0.0 | 0.00 Modify | 0.34172 | 0.34172 | 0.34172 | 0.0 | 0.17 Other | | 0.05937 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198592.0 ave 198592 max 198592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198592 Ave neighs/atom = 99.296000 Neighbor list builds = 0 Dangerous builds = 0 28027.079300296 LAMMPS calculation completed