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 = 3.3038975 3.3038975 3.3038975 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.038975 33.038975 33.038975) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.038975 33.038975 33.038975) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 36064.4817714662 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_645806019892_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16134.46 -16134.46 -16199.872 -16199.872 253.15 253.15 36064.482 36064.482 1937.3055 1937.3055 1000 -16069.446 -16069.446 -16134.054 -16134.054 250.04203 250.04203 36351.092 36351.092 901.21897 901.21897 Loop time of 12.0086 on 1 procs for 1000 steps with 2000 atoms Performance: 7.195 ns/day, 3.336 hours/ns, 83.273 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.773 | 11.773 | 11.773 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034904 | 0.034904 | 0.034904 | 0.0 | 0.29 Output | 0.00023637 | 0.00023637 | 0.00023637 | 0.0 | 0.00 Modify | 0.15272 | 0.15272 | 0.15272 | 0.0 | 1.27 Other | | 0.04757 | | | 0.40 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16069.446 -16069.446 -16134.054 -16134.054 250.04203 250.04203 36351.092 36351.092 901.21897 901.21897 2000 -16067.804 -16067.804 -16131.269 -16131.269 245.61776 245.61776 36434.985 36434.985 -2795.2173 -2795.2173 Loop time of 10.5469 on 1 procs for 1000 steps with 2000 atoms Performance: 8.192 ns/day, 2.930 hours/ns, 94.814 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.353 | 10.353 | 10.353 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033101 | 0.033101 | 0.033101 | 0.0 | 0.31 Output | 0.00010986 | 0.00010986 | 0.00010986 | 0.0 | 0.00 Modify | 0.14048 | 0.14048 | 0.14048 | 0.0 | 1.33 Other | | 0.0202 | | | 0.19 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: 223506.0 ave 223506 max 223506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223506 Ave neighs/atom = 111.75300 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16067.804 -16067.804 -16131.269 -16131.269 245.61776 245.61776 36434.985 36434.985 -2795.2173 -2795.2173 3000 -16071.817 -16071.817 -16137.486 -16137.486 254.14533 254.14533 36334.122 36334.122 987.43686 987.43686 Loop time of 10.015 on 1 procs for 1000 steps with 2000 atoms Performance: 8.627 ns/day, 2.782 hours/ns, 99.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8249 | 9.8249 | 9.8249 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032578 | 0.032578 | 0.032578 | 0.0 | 0.33 Output | 0.00011244 | 0.00011244 | 0.00011244 | 0.0 | 0.00 Modify | 0.13831 | 0.13831 | 0.13831 | 0.0 | 1.38 Other | | 0.01903 | | | 0.19 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: 223354.0 ave 223354 max 223354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223354 Ave neighs/atom = 111.67700 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16071.817 -16071.817 -16137.486 -16137.486 254.14533 254.14533 36334.122 36334.122 987.43686 987.43686 4000 -16066.233 -16066.233 -16134.62 -16134.62 264.66485 264.66485 36344.292 36344.292 1126.6174 1126.6174 Loop time of 10.0002 on 1 procs for 1000 steps with 2000 atoms Performance: 8.640 ns/day, 2.778 hours/ns, 99.998 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 | 9.8107 | 9.8107 | 9.8107 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032734 | 0.032734 | 0.032734 | 0.0 | 0.33 Output | 9.5859e-05 | 9.5859e-05 | 9.5859e-05 | 0.0 | 0.00 Modify | 0.13771 | 0.13771 | 0.13771 | 0.0 | 1.38 Other | | 0.01892 | | | 0.19 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: 223606.0 ave 223606 max 223606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223606 Ave neighs/atom = 111.80300 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16066.233 -16066.233 -16134.62 -16134.62 264.66485 264.66485 36344.292 36344.292 1126.6174 1126.6174 5000 -16071.217 -16071.217 -16135.294 -16135.294 247.98487 247.98487 36358.743 36358.743 170.72732 170.72732 Loop time of 9.99122 on 1 procs for 1000 steps with 2000 atoms Performance: 8.648 ns/day, 2.775 hours/ns, 100.088 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 | 9.8016 | 9.8016 | 9.8016 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032607 | 0.032607 | 0.032607 | 0.0 | 0.33 Output | 7.1233e-05 | 7.1233e-05 | 7.1233e-05 | 0.0 | 0.00 Modify | 0.13804 | 0.13804 | 0.13804 | 0.0 | 1.38 Other | | 0.01886 | | | 0.19 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: 223554.0 ave 223554 max 223554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223554 Ave neighs/atom = 111.77700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 248.129883943133, Press = -10.9675026790762 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16071.217 -16071.217 -16135.294 -16135.294 247.98487 247.98487 36358.743 36358.743 170.72732 170.72732 6000 -16068.521 -16068.521 -16133.858 -16133.858 252.861 252.861 36346.233 36346.233 1485.7682 1485.7682 Loop time of 10.0062 on 1 procs for 1000 steps with 2000 atoms Performance: 8.635 ns/day, 2.779 hours/ns, 99.938 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 | 9.8127 | 9.8127 | 9.8127 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032744 | 0.032744 | 0.032744 | 0.0 | 0.33 Output | 7.3194e-05 | 7.3194e-05 | 7.3194e-05 | 0.0 | 0.00 Modify | 0.14177 | 0.14177 | 0.14177 | 0.0 | 1.42 Other | | 0.01892 | | | 0.19 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: 223522.0 ave 223522 max 223522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223522 Ave neighs/atom = 111.76100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.054033328933, Press = -61.6775694660197 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16068.521 -16068.521 -16133.858 -16133.858 252.861 252.861 36346.233 36346.233 1485.7682 1485.7682 7000 -16067.261 -16067.261 -16134.977 -16134.977 262.06472 262.06472 36345.971 36345.971 1316.8675 1316.8675 Loop time of 10.0209 on 1 procs for 1000 steps with 2000 atoms Performance: 8.622 ns/day, 2.784 hours/ns, 99.791 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8274 | 9.8274 | 9.8274 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032758 | 0.032758 | 0.032758 | 0.0 | 0.33 Output | 4.7278e-05 | 4.7278e-05 | 4.7278e-05 | 0.0 | 0.00 Modify | 0.14176 | 0.14176 | 0.14176 | 0.0 | 1.41 Other | | 0.01893 | | | 0.19 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: 223506.0 ave 223506 max 223506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223506 Ave neighs/atom = 111.75300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.749104605611, Press = -2.46327224284107 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16067.261 -16067.261 -16134.977 -16134.977 262.06472 262.06472 36345.971 36345.971 1316.8675 1316.8675 8000 -16072.167 -16072.167 -16137.137 -16137.137 251.44259 251.44259 36372.448 36372.448 -821.85464 -821.85464 Loop time of 9.99981 on 1 procs for 1000 steps with 2000 atoms Performance: 8.640 ns/day, 2.778 hours/ns, 100.002 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 | 9.8065 | 9.8065 | 9.8065 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032832 | 0.032832 | 0.032832 | 0.0 | 0.33 Output | 5.2191e-05 | 5.2191e-05 | 5.2191e-05 | 0.0 | 0.00 Modify | 0.14153 | 0.14153 | 0.14153 | 0.0 | 1.42 Other | | 0.01888 | | | 0.19 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: 223584.0 ave 223584 max 223584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223584 Ave neighs/atom = 111.79200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.192630696354, Press = 2.92685473844875 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16072.167 -16072.167 -16137.137 -16137.137 251.44259 251.44259 36372.448 36372.448 -821.85464 -821.85464 9000 -16067.984 -16067.984 -16134.661 -16134.661 258.04739 258.04739 36330.26 36330.26 2016.4901 2016.4901 Loop time of 10.0034 on 1 procs for 1000 steps with 2000 atoms Performance: 8.637 ns/day, 2.779 hours/ns, 99.966 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 | 9.8099 | 9.8099 | 9.8099 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032743 | 0.032743 | 0.032743 | 0.0 | 0.33 Output | 6.7596e-05 | 6.7596e-05 | 6.7596e-05 | 0.0 | 0.00 Modify | 0.14178 | 0.14178 | 0.14178 | 0.0 | 1.42 Other | | 0.01892 | | | 0.19 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: 223530.0 ave 223530 max 223530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223530 Ave neighs/atom = 111.76500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.822373553543, Press = -1.15450779119301 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16067.984 -16067.984 -16134.661 -16134.661 258.04739 258.04739 36330.26 36330.26 2016.4901 2016.4901 10000 -16070.055 -16070.055 -16134.49 -16134.49 249.36725 249.36725 36365.221 36365.221 149.80808 149.80808 Loop time of 10.003 on 1 procs for 1000 steps with 2000 atoms Performance: 8.637 ns/day, 2.779 hours/ns, 99.970 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 | 9.8096 | 9.8096 | 9.8096 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032849 | 0.032849 | 0.032849 | 0.0 | 0.33 Output | 4.91e-05 | 4.91e-05 | 4.91e-05 | 0.0 | 0.00 Modify | 0.14161 | 0.14161 | 0.14161 | 0.0 | 1.42 Other | | 0.01887 | | | 0.19 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: 223594.0 ave 223594 max 223594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223594 Ave neighs/atom = 111.79700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.837831888924, Press = -6.77114282935477 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16070.055 -16070.055 -16134.49 -16134.49 249.36725 249.36725 36365.221 36365.221 149.80808 149.80808 11000 -16069.454 -16069.454 -16134.27 -16134.27 250.84297 250.84297 36369.782 36369.782 -325.72393 -325.72393 Loop time of 10.011 on 1 procs for 1000 steps with 2000 atoms Performance: 8.631 ns/day, 2.781 hours/ns, 99.890 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 | 9.8172 | 9.8172 | 9.8172 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032902 | 0.032902 | 0.032902 | 0.0 | 0.33 Output | 5.7045e-05 | 5.7045e-05 | 5.7045e-05 | 0.0 | 0.00 Modify | 0.14191 | 0.14191 | 0.14191 | 0.0 | 1.42 Other | | 0.01895 | | | 0.19 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: 223476.0 ave 223476 max 223476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223476 Ave neighs/atom = 111.73800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.764368010975, Press = -12.2693953035613 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16069.454 -16069.454 -16134.27 -16134.27 250.84297 250.84297 36369.782 36369.782 -325.72393 -325.72393 12000 -16070.717 -16070.717 -16134.902 -16134.902 248.40563 248.40563 36344.416 36344.416 1018.4554 1018.4554 Loop time of 10.0229 on 1 procs for 1000 steps with 2000 atoms Performance: 8.620 ns/day, 2.784 hours/ns, 99.772 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8291 | 9.8291 | 9.8291 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03283 | 0.03283 | 0.03283 | 0.0 | 0.33 Output | 4.5146e-05 | 4.5146e-05 | 4.5146e-05 | 0.0 | 0.00 Modify | 0.14192 | 0.14192 | 0.14192 | 0.0 | 1.42 Other | | 0.01895 | | | 0.19 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: 223462.0 ave 223462 max 223462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223462 Ave neighs/atom = 111.73100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.456608203322, Press = -1.89732250540781 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16070.717 -16070.717 -16134.902 -16134.902 248.40563 248.40563 36344.416 36344.416 1018.4554 1018.4554 13000 -16071.175 -16071.175 -16134.126 -16134.126 243.6268 243.6268 36385.375 36385.375 -783.44425 -783.44425 Loop time of 10.0053 on 1 procs for 1000 steps with 2000 atoms Performance: 8.635 ns/day, 2.779 hours/ns, 99.947 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 | 9.8117 | 9.8117 | 9.8117 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032856 | 0.032856 | 0.032856 | 0.0 | 0.33 Output | 6.85e-05 | 6.85e-05 | 6.85e-05 | 0.0 | 0.00 Modify | 0.14175 | 0.14175 | 0.14175 | 0.0 | 1.42 Other | | 0.01891 | | | 0.19 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: 223504.0 ave 223504 max 223504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223504 Ave neighs/atom = 111.75200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.510020653705, Press = -5.35906485388947 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16071.175 -16071.175 -16134.126 -16134.126 243.6268 243.6268 36385.375 36385.375 -783.44425 -783.44425 14000 -16067.288 -16067.288 -16132.782 -16132.782 253.46862 253.46862 36364.139 36364.139 622.36435 622.36435 Loop time of 10.0183 on 1 procs for 1000 steps with 2000 atoms Performance: 8.624 ns/day, 2.783 hours/ns, 99.817 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 | 9.8252 | 9.8252 | 9.8252 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032685 | 0.032685 | 0.032685 | 0.0 | 0.33 Output | 4.967e-05 | 4.967e-05 | 4.967e-05 | 0.0 | 0.00 Modify | 0.14162 | 0.14162 | 0.14162 | 0.0 | 1.41 Other | | 0.01878 | | | 0.19 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: 223472.0 ave 223472 max 223472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223472 Ave neighs/atom = 111.73600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.721326354021, Press = 2.84939828821476 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16067.288 -16067.288 -16132.782 -16132.782 253.46862 253.46862 36364.139 36364.139 622.36435 622.36435 15000 -16068.043 -16068.043 -16133.811 -16133.811 254.52837 254.52837 36400.373 36400.373 -1545.4127 -1545.4127 Loop time of 10.0183 on 1 procs for 1000 steps with 2000 atoms Performance: 8.624 ns/day, 2.783 hours/ns, 99.817 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 | 9.8248 | 9.8248 | 9.8248 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032644 | 0.032644 | 0.032644 | 0.0 | 0.33 Output | 0.00031248 | 0.00031248 | 0.00031248 | 0.0 | 0.00 Modify | 0.14173 | 0.14173 | 0.14173 | 0.0 | 1.41 Other | | 0.01881 | | | 0.19 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: 223484.0 ave 223484 max 223484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223484 Ave neighs/atom = 111.74200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.621922604623, Press = -5.32869677111402 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16068.043 -16068.043 -16133.811 -16133.811 254.52837 254.52837 36400.373 36400.373 -1545.4127 -1545.4127 16000 -16072.759 -16072.759 -16135.267 -16135.267 241.91014 241.91014 36351.509 36351.509 642.53637 642.53637 Loop time of 10.0171 on 1 procs for 1000 steps with 2000 atoms Performance: 8.625 ns/day, 2.783 hours/ns, 99.829 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 | 9.8232 | 9.8232 | 9.8232 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032817 | 0.032817 | 0.032817 | 0.0 | 0.33 Output | 5.9135e-05 | 5.9135e-05 | 5.9135e-05 | 0.0 | 0.00 Modify | 0.14215 | 0.14215 | 0.14215 | 0.0 | 1.42 Other | | 0.01889 | | | 0.19 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: 223482.0 ave 223482 max 223482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223482 Ave neighs/atom = 111.74100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.509156747818, Press = -1.24519406600326 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16072.759 -16072.759 -16135.267 -16135.267 241.91014 241.91014 36351.509 36351.509 642.53637 642.53637 17000 -16068.726 -16068.726 -16133.564 -16133.564 250.92816 250.92816 36371.807 36371.807 130.08657 130.08657 Loop time of 10.0117 on 1 procs for 1000 steps with 2000 atoms Performance: 8.630 ns/day, 2.781 hours/ns, 99.883 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 | 9.818 | 9.818 | 9.818 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032671 | 0.032671 | 0.032671 | 0.0 | 0.33 Output | 6.0346e-05 | 6.0346e-05 | 6.0346e-05 | 0.0 | 0.00 Modify | 0.14199 | 0.14199 | 0.14199 | 0.0 | 1.42 Other | | 0.01901 | | | 0.19 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: 223470.0 ave 223470 max 223470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223470 Ave neighs/atom = 111.73500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.458356042046, Press = -3.39154644991359 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16068.726 -16068.726 -16133.564 -16133.564 250.92816 250.92816 36371.807 36371.807 130.08657 130.08657 18000 -16070.193 -16070.193 -16135.538 -16135.538 252.89164 252.89164 36314.977 36314.977 2702.7347 2702.7347 Loop time of 10.0132 on 1 procs for 1000 steps with 2000 atoms Performance: 8.629 ns/day, 2.781 hours/ns, 99.868 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8194 | 9.8194 | 9.8194 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032827 | 0.032827 | 0.032827 | 0.0 | 0.33 Output | 5.9624e-05 | 5.9624e-05 | 5.9624e-05 | 0.0 | 0.00 Modify | 0.142 | 0.142 | 0.142 | 0.0 | 1.42 Other | | 0.01895 | | | 0.19 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: 223444.0 ave 223444 max 223444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223444 Ave neighs/atom = 111.72200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.479901270182, Press = -2.01202262887821 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16070.193 -16070.193 -16135.538 -16135.538 252.89164 252.89164 36314.977 36314.977 2702.7347 2702.7347 19000 -16071.763 -16071.763 -16135.811 -16135.811 247.87355 247.87355 36354.727 36354.727 381.10812 381.10812 Loop time of 10.0157 on 1 procs for 1000 steps with 2000 atoms Performance: 8.626 ns/day, 2.782 hours/ns, 99.843 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 | 9.8215 | 9.8215 | 9.8215 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032962 | 0.032962 | 0.032962 | 0.0 | 0.33 Output | 8.4322e-05 | 8.4322e-05 | 8.4322e-05 | 0.0 | 0.00 Modify | 0.14224 | 0.14224 | 0.14224 | 0.0 | 1.42 Other | | 0.01891 | | | 0.19 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: 223610.0 ave 223610 max 223610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223610 Ave neighs/atom = 111.80500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.505714580296, Press = -3.95164893659185 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16071.763 -16071.763 -16135.811 -16135.811 247.87355 247.87355 36354.727 36354.727 381.10812 381.10812 20000 -16067.733 -16067.733 -16135.971 -16135.971 264.08871 264.08871 36345.517 36345.517 1106.148 1106.148 Loop time of 10.0053 on 1 procs for 1000 steps with 2000 atoms Performance: 8.635 ns/day, 2.779 hours/ns, 99.947 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 | 9.8106 | 9.8106 | 9.8106 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033031 | 0.033031 | 0.033031 | 0.0 | 0.33 Output | 6.1743e-05 | 6.1743e-05 | 6.1743e-05 | 0.0 | 0.00 Modify | 0.14263 | 0.14263 | 0.14263 | 0.0 | 1.43 Other | | 0.01894 | | | 0.19 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: 223514.0 ave 223514 max 223514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223514 Ave neighs/atom = 111.75700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.514147785993, Press = -3.55141967157983 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16067.733 -16067.733 -16135.971 -16135.971 264.08871 264.08871 36345.517 36345.517 1106.148 1106.148 21000 -16070.88 -16070.88 -16135.975 -16135.975 251.92444 251.92444 36370.261 36370.261 -449.23243 -449.23243 Loop time of 10.0256 on 1 procs for 1000 steps with 2000 atoms Performance: 8.618 ns/day, 2.785 hours/ns, 99.744 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 | 9.8316 | 9.8316 | 9.8316 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032938 | 0.032938 | 0.032938 | 0.0 | 0.33 Output | 6.1615e-05 | 6.1615e-05 | 6.1615e-05 | 0.0 | 0.00 Modify | 0.14207 | 0.14207 | 0.14207 | 0.0 | 1.42 Other | | 0.01893 | | | 0.19 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: 223606.0 ave 223606 max 223606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223606 Ave neighs/atom = 111.80300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.460013805635, Press = -3.1817956466303 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16070.88 -16070.88 -16135.975 -16135.975 251.92444 251.92444 36370.261 36370.261 -449.23243 -449.23243 22000 -16069.471 -16069.471 -16133.969 -16133.969 249.61112 249.61112 36382.87 36382.87 -628.04481 -628.04481 Loop time of 10.025 on 1 procs for 1000 steps with 2000 atoms Performance: 8.618 ns/day, 2.785 hours/ns, 99.751 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 | 9.8311 | 9.8311 | 9.8311 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032994 | 0.032994 | 0.032994 | 0.0 | 0.33 Output | 6.0538e-05 | 6.0538e-05 | 6.0538e-05 | 0.0 | 0.00 Modify | 0.14194 | 0.14194 | 0.14194 | 0.0 | 1.42 Other | | 0.01889 | | | 0.19 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: 223540.0 ave 223540 max 223540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223540 Ave neighs/atom = 111.77000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.466257198962, Press = -2.39482293155392 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16069.471 -16069.471 -16133.969 -16133.969 249.61112 249.61112 36382.87 36382.87 -628.04481 -628.04481 23000 -16069.968 -16069.968 -16136.639 -16136.639 258.02447 258.02447 36361.407 36361.407 -192.54357 -192.54357 Loop time of 10.0339 on 1 procs for 1000 steps with 2000 atoms Performance: 8.611 ns/day, 2.787 hours/ns, 99.663 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 | 9.84 | 9.84 | 9.84 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032698 | 0.032698 | 0.032698 | 0.0 | 0.33 Output | 5.9485e-05 | 5.9485e-05 | 5.9485e-05 | 0.0 | 0.00 Modify | 0.14213 | 0.14213 | 0.14213 | 0.0 | 1.42 Other | | 0.01893 | | | 0.19 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: 223502.0 ave 223502 max 223502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223502 Ave neighs/atom = 111.75100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.403058998616, Press = -2.51081200125825 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16069.968 -16069.968 -16136.639 -16136.639 258.02447 258.02447 36361.407 36361.407 -192.54357 -192.54357 24000 -16069.632 -16069.632 -16133.642 -16133.642 247.72545 247.72545 36399.907 36399.907 -1533.0241 -1533.0241 Loop time of 10.0425 on 1 procs for 1000 steps with 2000 atoms Performance: 8.603 ns/day, 2.790 hours/ns, 99.576 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 | 9.8486 | 9.8486 | 9.8486 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032888 | 0.032888 | 0.032888 | 0.0 | 0.33 Output | 6.1198e-05 | 6.1198e-05 | 6.1198e-05 | 0.0 | 0.00 Modify | 0.1421 | 0.1421 | 0.1421 | 0.0 | 1.41 Other | | 0.01892 | | | 0.19 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: 223620.0 ave 223620 max 223620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223620 Ave neighs/atom = 111.81000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.455979222931, Press = -2.28323308988791 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16069.632 -16069.632 -16133.642 -16133.642 247.72545 247.72545 36399.907 36399.907 -1533.0241 -1533.0241 25000 -16068.583 -16068.583 -16134.304 -16134.304 254.34503 254.34503 36387.551 36387.551 -984.75818 -984.75818 Loop time of 10.0356 on 1 procs for 1000 steps with 2000 atoms Performance: 8.609 ns/day, 2.788 hours/ns, 99.645 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 | 9.8416 | 9.8416 | 9.8416 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032788 | 0.032788 | 0.032788 | 0.0 | 0.33 Output | 8.4987e-05 | 8.4987e-05 | 8.4987e-05 | 0.0 | 0.00 Modify | 0.14222 | 0.14222 | 0.14222 | 0.0 | 1.42 Other | | 0.01895 | | | 0.19 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: 223522.0 ave 223522 max 223522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223522 Ave neighs/atom = 111.76100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.483307579366, Press = -1.95447442298573 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16068.583 -16068.583 -16134.304 -16134.304 254.34503 254.34503 36387.551 36387.551 -984.75818 -984.75818 26000 -16071.632 -16071.632 -16137.874 -16137.874 256.36445 256.36445 36357.843 36357.843 -328.15749 -328.15749 Loop time of 10.0306 on 1 procs for 1000 steps with 2000 atoms Performance: 8.614 ns/day, 2.786 hours/ns, 99.695 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 | 9.8366 | 9.8366 | 9.8366 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032822 | 0.032822 | 0.032822 | 0.0 | 0.33 Output | 5.9149e-05 | 5.9149e-05 | 5.9149e-05 | 0.0 | 0.00 Modify | 0.14214 | 0.14214 | 0.14214 | 0.0 | 1.42 Other | | 0.01898 | | | 0.19 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: 223508.0 ave 223508 max 223508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223508 Ave neighs/atom = 111.75400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.500982652984, Press = -2.52843692649979 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16071.632 -16071.632 -16137.874 -16137.874 256.36445 256.36445 36357.843 36357.843 -328.15749 -328.15749 27000 -16067.086 -16067.086 -16133.682 -16133.682 257.73401 257.73401 36425.254 36425.254 -2719.5326 -2719.5326 Loop time of 10.0265 on 1 procs for 1000 steps with 2000 atoms Performance: 8.617 ns/day, 2.785 hours/ns, 99.736 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 | 9.8327 | 9.8327 | 9.8327 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03278 | 0.03278 | 0.03278 | 0.0 | 0.33 Output | 6.1253e-05 | 6.1253e-05 | 6.1253e-05 | 0.0 | 0.00 Modify | 0.14191 | 0.14191 | 0.14191 | 0.0 | 1.42 Other | | 0.01899 | | | 0.19 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: 223626.0 ave 223626 max 223626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223626 Ave neighs/atom = 111.81300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.528443174928, Press = -1.66197865248578 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16067.086 -16067.086 -16133.682 -16133.682 257.73401 257.73401 36425.254 36425.254 -2719.5326 -2719.5326 28000 -16067.936 -16067.936 -16133.892 -16133.892 255.25352 255.25352 36376.839 36376.839 -265.78064 -265.78064 Loop time of 10.0344 on 1 procs for 1000 steps with 2000 atoms Performance: 8.610 ns/day, 2.787 hours/ns, 99.658 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 | 9.8406 | 9.8406 | 9.8406 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032827 | 0.032827 | 0.032827 | 0.0 | 0.33 Output | 6.1125e-05 | 6.1125e-05 | 6.1125e-05 | 0.0 | 0.00 Modify | 0.14187 | 0.14187 | 0.14187 | 0.0 | 1.41 Other | | 0.019 | | | 0.19 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: 223470.0 ave 223470 max 223470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223470 Ave neighs/atom = 111.73500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.498085381218, Press = -0.658725463051697 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16067.936 -16067.936 -16133.892 -16133.892 255.25352 255.25352 36376.839 36376.839 -265.78064 -265.78064 29000 -16072.135 -16072.135 -16136.316 -16136.316 248.38606 248.38606 36407.345 36407.345 -2653.9932 -2653.9932 Loop time of 10.0206 on 1 procs for 1000 steps with 2000 atoms Performance: 8.622 ns/day, 2.783 hours/ns, 99.795 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 | 9.8264 | 9.8264 | 9.8264 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032926 | 0.032926 | 0.032926 | 0.0 | 0.33 Output | 6.0343e-05 | 6.0343e-05 | 6.0343e-05 | 0.0 | 0.00 Modify | 0.14222 | 0.14222 | 0.14222 | 0.0 | 1.42 Other | | 0.01901 | | | 0.19 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: 223488.0 ave 223488 max 223488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223488 Ave neighs/atom = 111.74400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.498138837646, Press = -1.4482389435193 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16072.135 -16072.135 -16136.316 -16136.316 248.38606 248.38606 36407.345 36407.345 -2653.9932 -2653.9932 30000 -16068.47 -16068.47 -16132.894 -16132.894 249.3286 249.3286 36422.063 36422.063 -2466.1673 -2466.1673 Loop time of 10.032 on 1 procs for 1000 steps with 2000 atoms Performance: 8.612 ns/day, 2.787 hours/ns, 99.681 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 | 9.8381 | 9.8381 | 9.8381 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032905 | 0.032905 | 0.032905 | 0.0 | 0.33 Output | 5.9718e-05 | 5.9718e-05 | 5.9718e-05 | 0.0 | 0.00 Modify | 0.14193 | 0.14193 | 0.14193 | 0.0 | 1.41 Other | | 0.01896 | | | 0.19 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: 223528.0 ave 223528 max 223528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223528 Ave neighs/atom = 111.76400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.482161898017, Press = -1.53698738389433 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16068.47 -16068.47 -16132.894 -16132.894 249.3286 249.3286 36422.063 36422.063 -2466.1673 -2466.1673 31000 -16069.698 -16069.698 -16135.271 -16135.271 253.77624 253.77624 36367.044 36367.044 27.69334 27.69334 Loop time of 10.0286 on 1 procs for 1000 steps with 2000 atoms Performance: 8.615 ns/day, 2.786 hours/ns, 99.715 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 | 9.834 | 9.834 | 9.834 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032943 | 0.032943 | 0.032943 | 0.0 | 0.33 Output | 8.3892e-05 | 8.3892e-05 | 8.3892e-05 | 0.0 | 0.00 Modify | 0.14252 | 0.14252 | 0.14252 | 0.0 | 1.42 Other | | 0.01908 | | | 0.19 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: 223390.0 ave 223390 max 223390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223390 Ave neighs/atom = 111.69500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.429573263928, Press = -1.48937665910881 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16069.698 -16069.698 -16135.271 -16135.271 253.77624 253.77624 36367.044 36367.044 27.69334 27.69334 32000 -16070.761 -16070.761 -16134.979 -16134.979 248.53186 248.53186 36338.24 36338.24 1575.0422 1575.0422 Loop time of 10.0227 on 1 procs for 1000 steps with 2000 atoms Performance: 8.620 ns/day, 2.784 hours/ns, 99.774 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 | 9.8291 | 9.8291 | 9.8291 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032771 | 0.032771 | 0.032771 | 0.0 | 0.33 Output | 6.1236e-05 | 6.1236e-05 | 6.1236e-05 | 0.0 | 0.00 Modify | 0.14178 | 0.14178 | 0.14178 | 0.0 | 1.41 Other | | 0.0189 | | | 0.19 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: 223648.0 ave 223648 max 223648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223648 Ave neighs/atom = 111.82400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.482728793932, Press = 0.851199236689098 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16070.761 -16070.761 -16134.979 -16134.979 248.53186 248.53186 36338.24 36338.24 1575.0422 1575.0422 33000 -16067.59 -16067.59 -16135.278 -16135.278 261.95992 261.95992 36337.744 36337.744 1435.5121 1435.5121 Loop time of 10.0294 on 1 procs for 1000 steps with 2000 atoms Performance: 8.615 ns/day, 2.786 hours/ns, 99.707 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 | 9.8356 | 9.8356 | 9.8356 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032656 | 0.032656 | 0.032656 | 0.0 | 0.33 Output | 6.0115e-05 | 6.0115e-05 | 6.0115e-05 | 0.0 | 0.00 Modify | 0.14209 | 0.14209 | 0.14209 | 0.0 | 1.42 Other | | 0.01892 | | | 0.19 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: 223590.0 ave 223590 max 223590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223590 Ave neighs/atom = 111.79500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.431494188243, Press = -1.07443915044996 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16067.59 -16067.59 -16135.278 -16135.278 261.95992 261.95992 36337.744 36337.744 1435.5121 1435.5121 34000 -16069.809 -16069.809 -16134.688 -16134.688 251.08818 251.08818 36388.478 36388.478 -1104.7209 -1104.7209 Loop time of 10.0246 on 1 procs for 1000 steps with 2000 atoms Performance: 8.619 ns/day, 2.785 hours/ns, 99.755 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 | 9.8308 | 9.8308 | 9.8308 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032948 | 0.032948 | 0.032948 | 0.0 | 0.33 Output | 5.988e-05 | 5.988e-05 | 5.988e-05 | 0.0 | 0.00 Modify | 0.14179 | 0.14179 | 0.14179 | 0.0 | 1.41 Other | | 0.01902 | | | 0.19 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: 223602.0 ave 223602 max 223602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223602 Ave neighs/atom = 111.80100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.4763591609, Press = -1.12389745101728 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16069.809 -16069.809 -16134.688 -16134.688 251.08818 251.08818 36388.478 36388.478 -1104.7209 -1104.7209 35000 -16067.15 -16067.15 -16133.842 -16133.842 258.10701 258.10701 36369.49 36369.49 249.72432 249.72432 Loop time of 10.0237 on 1 procs for 1000 steps with 2000 atoms Performance: 8.620 ns/day, 2.784 hours/ns, 99.764 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 | 9.8301 | 9.8301 | 9.8301 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032801 | 0.032801 | 0.032801 | 0.0 | 0.33 Output | 6.2066e-05 | 6.2066e-05 | 6.2066e-05 | 0.0 | 0.00 Modify | 0.14176 | 0.14176 | 0.14176 | 0.0 | 1.41 Other | | 0.01896 | | | 0.19 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: 223492.0 ave 223492 max 223492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223492 Ave neighs/atom = 111.74600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.568876613547, Press = -1.57116870958299 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16067.15 -16067.15 -16133.842 -16133.842 258.10701 258.10701 36369.49 36369.49 249.72432 249.72432 36000 -16067.743 -16067.743 -16132.702 -16132.702 251.40033 251.40033 36391.89 36391.89 -830.33015 -830.33015 Loop time of 10.0275 on 1 procs for 1000 steps with 2000 atoms Performance: 8.616 ns/day, 2.785 hours/ns, 99.726 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 | 9.8335 | 9.8335 | 9.8335 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032953 | 0.032953 | 0.032953 | 0.0 | 0.33 Output | 6.0719e-05 | 6.0719e-05 | 6.0719e-05 | 0.0 | 0.00 Modify | 0.14207 | 0.14207 | 0.14207 | 0.0 | 1.42 Other | | 0.01896 | | | 0.19 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: 223512.0 ave 223512 max 223512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223512 Ave neighs/atom = 111.75600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.565317653523, Press = -0.973191168923703 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16067.743 -16067.743 -16132.702 -16132.702 251.40033 251.40033 36391.89 36391.89 -830.33015 -830.33015 37000 -16068.293 -16068.293 -16134.306 -16134.306 255.47694 255.47694 36356.194 36356.194 686.29262 686.29262 Loop time of 10.0432 on 1 procs for 1000 steps with 2000 atoms Performance: 8.603 ns/day, 2.790 hours/ns, 99.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8491 | 9.8491 | 9.8491 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032763 | 0.032763 | 0.032763 | 0.0 | 0.33 Output | 8.7291e-05 | 8.7291e-05 | 8.7291e-05 | 0.0 | 0.00 Modify | 0.14218 | 0.14218 | 0.14218 | 0.0 | 1.42 Other | | 0.01904 | | | 0.19 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: 223454.0 ave 223454 max 223454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223454 Ave neighs/atom = 111.72700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.524469260647, Press = 0.389463658215513 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16068.293 -16068.293 -16134.306 -16134.306 255.47694 255.47694 36356.194 36356.194 686.29262 686.29262 38000 -16072.318 -16072.318 -16137.074 -16137.074 250.615 250.615 36353.148 36353.148 53.797792 53.797792 Loop time of 10.0112 on 1 procs for 1000 steps with 2000 atoms Performance: 8.630 ns/day, 2.781 hours/ns, 99.888 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 | 9.8172 | 9.8172 | 9.8172 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032728 | 0.032728 | 0.032728 | 0.0 | 0.33 Output | 6.4455e-05 | 6.4455e-05 | 6.4455e-05 | 0.0 | 0.00 Modify | 0.14226 | 0.14226 | 0.14226 | 0.0 | 1.42 Other | | 0.01891 | | | 0.19 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: 223502.0 ave 223502 max 223502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223502 Ave neighs/atom = 111.75100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.476405167467, Press = -0.895669301447858 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16072.318 -16072.318 -16137.074 -16137.074 250.615 250.615 36353.148 36353.148 53.797792 53.797792 39000 -16068.85 -16068.85 -16134.792 -16134.792 255.20047 255.20047 36430.76 36430.76 -3520.0621 -3520.0621 Loop time of 10.0095 on 1 procs for 1000 steps with 2000 atoms Performance: 8.632 ns/day, 2.780 hours/ns, 99.905 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8157 | 9.8157 | 9.8157 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03274 | 0.03274 | 0.03274 | 0.0 | 0.33 Output | 6.5652e-05 | 6.5652e-05 | 6.5652e-05 | 0.0 | 0.00 Modify | 0.14218 | 0.14218 | 0.14218 | 0.0 | 1.42 Other | | 0.01887 | | | 0.19 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: 223522.0 ave 223522 max 223522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223522 Ave neighs/atom = 111.76100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.456612077596, Press = 0.680049590002572 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16068.85 -16068.85 -16134.792 -16134.792 255.20047 255.20047 36430.76 36430.76 -3520.0621 -3520.0621 40000 -16070.101 -16070.101 -16135.814 -16135.814 254.31611 254.31611 36321.378 36321.378 2156.7333 2156.7333 Loop time of 10.01 on 1 procs for 1000 steps with 2000 atoms Performance: 8.631 ns/day, 2.781 hours/ns, 99.900 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 | 9.8163 | 9.8163 | 9.8163 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032816 | 0.032816 | 0.032816 | 0.0 | 0.33 Output | 6.2607e-05 | 6.2607e-05 | 6.2607e-05 | 0.0 | 0.00 Modify | 0.14183 | 0.14183 | 0.14183 | 0.0 | 1.42 Other | | 0.01894 | | | 0.19 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: 223426.0 ave 223426 max 223426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223426 Ave neighs/atom = 111.71300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.501246589114, Press = -0.651169687489126 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16070.101 -16070.101 -16135.814 -16135.814 254.31611 254.31611 36321.378 36321.378 2156.7333 2156.7333 41000 -16067.369 -16067.369 -16132.332 -16132.332 251.41623 251.41623 36410.67 36410.67 -1514.0866 -1514.0866 Loop time of 10.0037 on 1 procs for 1000 steps with 2000 atoms Performance: 8.637 ns/day, 2.779 hours/ns, 99.963 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 | 9.8099 | 9.8099 | 9.8099 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032855 | 0.032855 | 0.032855 | 0.0 | 0.33 Output | 6.377e-05 | 6.377e-05 | 6.377e-05 | 0.0 | 0.00 Modify | 0.14201 | 0.14201 | 0.14201 | 0.0 | 1.42 Other | | 0.01885 | | | 0.19 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: 223572.0 ave 223572 max 223572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223572 Ave neighs/atom = 111.78600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.566668973529, Press = -0.572208895755971 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16067.369 -16067.369 -16132.332 -16132.332 251.41623 251.41623 36410.67 36410.67 -1514.0866 -1514.0866 42000 -16069.877 -16069.877 -16134.34 -16134.34 249.47734 249.47734 36365.662 36365.662 195.14354 195.14354 Loop time of 10.0083 on 1 procs for 1000 steps with 2000 atoms Performance: 8.633 ns/day, 2.780 hours/ns, 99.918 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 | 9.8147 | 9.8147 | 9.8147 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032812 | 0.032812 | 0.032812 | 0.0 | 0.33 Output | 6.2076e-05 | 6.2076e-05 | 6.2076e-05 | 0.0 | 0.00 Modify | 0.14189 | 0.14189 | 0.14189 | 0.0 | 1.42 Other | | 0.01877 | | | 0.19 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: 223436.0 ave 223436 max 223436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223436 Ave neighs/atom = 111.71800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.565894018464, Press = -1.64805960468412 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16069.877 -16069.877 -16134.34 -16134.34 249.47734 249.47734 36365.662 36365.662 195.14354 195.14354 43000 -16069.553 -16069.553 -16136.167 -16136.167 257.80495 257.80495 36321.058 36321.058 2216.974 2216.974 Loop time of 10.0129 on 1 procs for 1000 steps with 2000 atoms Performance: 8.629 ns/day, 2.781 hours/ns, 99.872 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8187 | 9.8187 | 9.8187 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03281 | 0.03281 | 0.03281 | 0.0 | 0.33 Output | 0.00017418 | 0.00017418 | 0.00017418 | 0.0 | 0.00 Modify | 0.14227 | 0.14227 | 0.14227 | 0.0 | 1.42 Other | | 0.01889 | | | 0.19 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: 223582.0 ave 223582 max 223582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223582 Ave neighs/atom = 111.79100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.600016563259, Press = -0.469056420614739 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16069.553 -16069.553 -16136.167 -16136.167 257.80495 257.80495 36321.058 36321.058 2216.974 2216.974 44000 -16066.727 -16066.727 -16132.22 -16132.22 253.46763 253.46763 36396.711 36396.711 -1063.8906 -1063.8906 Loop time of 10.0141 on 1 procs for 1000 steps with 2000 atoms Performance: 8.628 ns/day, 2.782 hours/ns, 99.859 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8209 | 9.8209 | 9.8209 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0325 | 0.0325 | 0.0325 | 0.0 | 0.32 Output | 6.4172e-05 | 6.4172e-05 | 6.4172e-05 | 0.0 | 0.00 Modify | 0.14175 | 0.14175 | 0.14175 | 0.0 | 1.42 Other | | 0.01892 | | | 0.19 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: 223622.0 ave 223622 max 223622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223622 Ave neighs/atom = 111.81100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.651271047879, Press = -1.09110854030111 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16066.727 -16066.727 -16132.22 -16132.22 253.46763 253.46763 36396.711 36396.711 -1063.8906 -1063.8906 45000 -16070.584 -16070.584 -16136.556 -16136.556 255.32139 255.32139 36382.169 36382.169 -1352.7502 -1352.7502 Loop time of 9.97703 on 1 procs for 1000 steps with 2000 atoms Performance: 8.660 ns/day, 2.771 hours/ns, 100.230 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 | 9.783 | 9.783 | 9.783 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032737 | 0.032737 | 0.032737 | 0.0 | 0.33 Output | 6.0932e-05 | 6.0932e-05 | 6.0932e-05 | 0.0 | 0.00 Modify | 0.1421 | 0.1421 | 0.1421 | 0.0 | 1.42 Other | | 0.01917 | | | 0.19 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: 223378.0 ave 223378 max 223378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223378 Ave neighs/atom = 111.68900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.691799265963, Press = -1.69337459623805 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16070.584 -16070.584 -16136.556 -16136.556 255.32139 255.32139 36382.169 36382.169 -1352.7502 -1352.7502 46000 -16067.361 -16067.361 -16134.052 -16134.052 258.10247 258.10247 36397.63 36397.63 -1352.1603 -1352.1603 Loop time of 9.87293 on 1 procs for 1000 steps with 2000 atoms Performance: 8.751 ns/day, 2.742 hours/ns, 101.287 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 | 9.684 | 9.684 | 9.684 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032291 | 0.032291 | 0.032291 | 0.0 | 0.33 Output | 6.0204e-05 | 6.0204e-05 | 6.0204e-05 | 0.0 | 0.00 Modify | 0.1378 | 0.1378 | 0.1378 | 0.0 | 1.40 Other | | 0.01876 | | | 0.19 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: 223530.0 ave 223530 max 223530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223530 Ave neighs/atom = 111.76500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.715661669411, Press = -0.301094974450359 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16067.361 -16067.361 -16134.052 -16134.052 258.10247 258.10247 36397.63 36397.63 -1352.1603 -1352.1603 47000 -16069.499 -16069.499 -16136.91 -16136.91 260.89046 260.89046 36364.742 36364.742 -459.34661 -459.34661 Loop time of 9.84478 on 1 procs for 1000 steps with 2000 atoms Performance: 8.776 ns/day, 2.735 hours/ns, 101.577 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 | 9.6569 | 9.6569 | 9.6569 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032231 | 0.032231 | 0.032231 | 0.0 | 0.33 Output | 6.0242e-05 | 6.0242e-05 | 6.0242e-05 | 0.0 | 0.00 Modify | 0.13696 | 0.13696 | 0.13696 | 0.0 | 1.39 Other | | 0.01868 | | | 0.19 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: 223542.0 ave 223542 max 223542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223542 Ave neighs/atom = 111.77100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.747880446378, Press = -0.798212534431801 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16069.499 -16069.499 -16136.91 -16136.91 260.89046 260.89046 36364.742 36364.742 -459.34661 -459.34661 48000 -16068.292 -16068.292 -16135.192 -16135.192 258.91313 258.91313 36362.561 36362.561 35.081414 35.081414 Loop time of 9.84995 on 1 procs for 1000 steps with 2000 atoms Performance: 8.772 ns/day, 2.736 hours/ns, 101.523 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 | 9.6618 | 9.6618 | 9.6618 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03209 | 0.03209 | 0.03209 | 0.0 | 0.33 Output | 5.9865e-05 | 5.9865e-05 | 5.9865e-05 | 0.0 | 0.00 Modify | 0.13722 | 0.13722 | 0.13722 | 0.0 | 1.39 Other | | 0.01876 | | | 0.19 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: 223556.0 ave 223556 max 223556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223556 Ave neighs/atom = 111.77800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.768240850385, Press = -0.548976479785195 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16068.292 -16068.292 -16135.192 -16135.192 258.91313 258.91313 36362.561 36362.561 35.081414 35.081414 49000 -16070.746 -16070.746 -16136.275 -16136.275 253.60458 253.60458 36285.212 36285.212 4024.8271 4024.8271 Loop time of 9.87948 on 1 procs for 1000 steps with 2000 atoms Performance: 8.745 ns/day, 2.744 hours/ns, 101.220 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 | 9.6911 | 9.6911 | 9.6911 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032241 | 0.032241 | 0.032241 | 0.0 | 0.33 Output | 7.8152e-05 | 7.8152e-05 | 7.8152e-05 | 0.0 | 0.00 Modify | 0.13723 | 0.13723 | 0.13723 | 0.0 | 1.39 Other | | 0.01882 | | | 0.19 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: 223490.0 ave 223490 max 223490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223490 Ave neighs/atom = 111.74500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.771460827887, Press = 0.363862202088439 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16070.746 -16070.746 -16136.275 -16136.275 253.60458 253.60458 36285.212 36285.212 4024.8271 4024.8271 50000 -16068.452 -16068.452 -16134.104 -16134.104 254.08061 254.08061 36391.274 36391.274 -1237.3429 -1237.3429 Loop time of 9.87151 on 1 procs for 1000 steps with 2000 atoms Performance: 8.752 ns/day, 2.742 hours/ns, 101.302 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 | 9.6837 | 9.6837 | 9.6837 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032013 | 0.032013 | 0.032013 | 0.0 | 0.32 Output | 5.9325e-05 | 5.9325e-05 | 5.9325e-05 | 0.0 | 0.00 Modify | 0.13718 | 0.13718 | 0.13718 | 0.0 | 1.39 Other | | 0.01854 | | | 0.19 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: 223642.0 ave 223642 max 223642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223642 Ave neighs/atom = 111.82100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.794035244351, Press = -1.36743216224155 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16068.452 -16068.452 -16134.104 -16134.104 254.08061 254.08061 36391.274 36391.274 -1237.3429 -1237.3429 51000 -16070.13 -16070.13 -16135.55 -16135.55 253.18342 253.18342 36372.015 36372.015 -499.23009 -499.23009 Loop time of 9.8635 on 1 procs for 1000 steps with 2000 atoms Performance: 8.760 ns/day, 2.740 hours/ns, 101.384 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 | 9.6755 | 9.6755 | 9.6755 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032169 | 0.032169 | 0.032169 | 0.0 | 0.33 Output | 5.9453e-05 | 5.9453e-05 | 5.9453e-05 | 0.0 | 0.00 Modify | 0.13716 | 0.13716 | 0.13716 | 0.0 | 1.39 Other | | 0.01866 | | | 0.19 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: 223514.0 ave 223514 max 223514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223514 Ave neighs/atom = 111.75700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.807189003912, Press = -1.10941144591332 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16070.13 -16070.13 -16135.55 -16135.55 253.18342 253.18342 36372.015 36372.015 -499.23009 -499.23009 52000 -16066.452 -16066.452 -16132.884 -16132.884 257.10041 257.10041 36389.731 36389.731 -658.83985 -658.83985 Loop time of 9.87992 on 1 procs for 1000 steps with 2000 atoms Performance: 8.745 ns/day, 2.744 hours/ns, 101.215 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 | 9.6915 | 9.6915 | 9.6915 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032208 | 0.032208 | 0.032208 | 0.0 | 0.33 Output | 6.0017e-05 | 6.0017e-05 | 6.0017e-05 | 0.0 | 0.00 Modify | 0.13739 | 0.13739 | 0.13739 | 0.0 | 1.39 Other | | 0.01871 | | | 0.19 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: 223506.0 ave 223506 max 223506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223506 Ave neighs/atom = 111.75300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.816595514558, Press = 0.0531559068484389 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16066.452 -16066.452 -16132.884 -16132.884 257.10041 257.10041 36389.731 36389.731 -658.83985 -658.83985 53000 -16069.95 -16069.95 -16136.813 -16136.813 258.77039 258.77039 36386.732 36386.732 -1772.5288 -1772.5288 Loop time of 9.87343 on 1 procs for 1000 steps with 2000 atoms Performance: 8.751 ns/day, 2.743 hours/ns, 101.282 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 | 9.6854 | 9.6854 | 9.6854 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032357 | 0.032357 | 0.032357 | 0.0 | 0.33 Output | 5.8014e-05 | 5.8014e-05 | 5.8014e-05 | 0.0 | 0.00 Modify | 0.1371 | 0.1371 | 0.1371 | 0.0 | 1.39 Other | | 0.01855 | | | 0.19 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: 223430.0 ave 223430 max 223430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223430 Ave neighs/atom = 111.71500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.8568141614, Press = -0.0343260775484808 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16069.95 -16069.95 -16136.813 -16136.813 258.77039 258.77039 36386.732 36386.732 -1772.5288 -1772.5288 54000 -16069.216 -16069.216 -16134.898 -16134.898 254.1942 254.1942 36395.094 36395.094 -1848.0823 -1848.0823 Loop time of 9.86308 on 1 procs for 1000 steps with 2000 atoms Performance: 8.760 ns/day, 2.740 hours/ns, 101.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.675 | 9.675 | 9.675 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032066 | 0.032066 | 0.032066 | 0.0 | 0.33 Output | 5.9507e-05 | 5.9507e-05 | 5.9507e-05 | 0.0 | 0.00 Modify | 0.13729 | 0.13729 | 0.13729 | 0.0 | 1.39 Other | | 0.0187 | | | 0.19 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: 223550.0 ave 223550 max 223550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223550 Ave neighs/atom = 111.77500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.873580985631, Press = 0.335639152686645 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16069.216 -16069.216 -16134.898 -16134.898 254.1942 254.1942 36395.094 36395.094 -1848.0823 -1848.0823 55000 -16066.579 -16066.579 -16134.02 -16134.02 261.00598 261.00598 36361.711 36361.711 333.25596 333.25596 Loop time of 9.85024 on 1 procs for 1000 steps with 2000 atoms Performance: 8.771 ns/day, 2.736 hours/ns, 101.520 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 | 9.6622 | 9.6622 | 9.6622 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032097 | 0.032097 | 0.032097 | 0.0 | 0.33 Output | 5.9399e-05 | 5.9399e-05 | 5.9399e-05 | 0.0 | 0.00 Modify | 0.13722 | 0.13722 | 0.13722 | 0.0 | 1.39 Other | | 0.01869 | | | 0.19 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: 223444.0 ave 223444 max 223444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223444 Ave neighs/atom = 111.72200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.886665019657, Press = -1.18781103801364 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16066.579 -16066.579 -16134.02 -16134.02 261.00598 261.00598 36361.711 36361.711 333.25596 333.25596 56000 -16069.997 -16069.997 -16134.422 -16134.422 249.33324 249.33324 36368.515 36368.515 -131.81299 -131.81299 Loop time of 9.86059 on 1 procs for 1000 steps with 2000 atoms Performance: 8.762 ns/day, 2.739 hours/ns, 101.414 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 | 9.6725 | 9.6725 | 9.6725 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032195 | 0.032195 | 0.032195 | 0.0 | 0.33 Output | 5.9602e-05 | 5.9602e-05 | 5.9602e-05 | 0.0 | 0.00 Modify | 0.13709 | 0.13709 | 0.13709 | 0.0 | 1.39 Other | | 0.01874 | | | 0.19 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: 223524.0 ave 223524 max 223524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223524 Ave neighs/atom = 111.76200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.929315581164, Press = -0.704854422712944 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16069.997 -16069.997 -16134.422 -16134.422 249.33324 249.33324 36368.515 36368.515 -131.81299 -131.81299 57000 -16068.889 -16068.889 -16134.438 -16134.438 253.68364 253.68364 36338.538 36338.538 1509.5812 1509.5812 Loop time of 10.0662 on 1 procs for 1000 steps with 2000 atoms Performance: 8.583 ns/day, 2.796 hours/ns, 99.342 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 | 9.864 | 9.864 | 9.864 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033562 | 0.033562 | 0.033562 | 0.0 | 0.33 Output | 7.128e-05 | 7.128e-05 | 7.128e-05 | 0.0 | 0.00 Modify | 0.14712 | 0.14712 | 0.14712 | 0.0 | 1.46 Other | | 0.0215 | | | 0.21 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: 223526.0 ave 223526 max 223526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223526 Ave neighs/atom = 111.76300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.939793217882, Press = -0.586147359557868 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16068.889 -16068.889 -16134.438 -16134.438 253.68364 253.68364 36338.538 36338.538 1509.5812 1509.5812 58000 -16067.764 -16067.764 -16133.215 -16133.215 253.30034 253.30034 36380.078 36380.078 -274.59432 -274.59432 Loop time of 10.1412 on 1 procs for 1000 steps with 2000 atoms Performance: 8.520 ns/day, 2.817 hours/ns, 98.608 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 | 9.9361 | 9.9361 | 9.9361 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034125 | 0.034125 | 0.034125 | 0.0 | 0.34 Output | 0.00013556 | 0.00013556 | 0.00013556 | 0.0 | 0.00 Modify | 0.14881 | 0.14881 | 0.14881 | 0.0 | 1.47 Other | | 0.02203 | | | 0.22 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: 223472.0 ave 223472 max 223472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223472 Ave neighs/atom = 111.73600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.953444686973, Press = -0.281078969211356 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16067.764 -16067.764 -16133.215 -16133.215 253.30034 253.30034 36380.078 36380.078 -274.59432 -274.59432 59000 -16068.674 -16068.674 -16134.037 -16134.037 252.962 252.962 36383.298 36383.298 -862.25839 -862.25839 Loop time of 9.94506 on 1 procs for 1000 steps with 2000 atoms Performance: 8.688 ns/day, 2.763 hours/ns, 100.552 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 | 9.7531 | 9.7531 | 9.7531 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032447 | 0.032447 | 0.032447 | 0.0 | 0.33 Output | 6.1766e-05 | 6.1766e-05 | 6.1766e-05 | 0.0 | 0.00 Modify | 0.14005 | 0.14005 | 0.14005 | 0.0 | 1.41 Other | | 0.01944 | | | 0.20 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: 223468.0 ave 223468 max 223468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223468 Ave neighs/atom = 111.73400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.022913253621, Press = -0.685972051348977 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 1000 max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16050.019 -16050.019 -16125.347 -16125.347 291.52962 291.52962 36411.121 36411.121 271.87627 271.87627 60000 -16046.75 -16046.75 -16122.117 -16122.117 291.67511 291.67511 36453.226 36453.226 -1346.0273 -1346.0273 Loop time of 9.80335 on 1 procs for 1000 steps with 2000 atoms Performance: 8.813 ns/day, 2.723 hours/ns, 102.006 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 | 9.6086 | 9.6086 | 9.6086 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032998 | 0.032998 | 0.032998 | 0.0 | 0.34 Output | 5.8664e-05 | 5.8664e-05 | 5.8664e-05 | 0.0 | 0.00 Modify | 0.1424 | 0.1424 | 0.1424 | 0.0 | 1.45 Other | | 0.01928 | | | 0.20 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: 223222.0 ave 223222 max 223222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223222 Ave neighs/atom = 111.61100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.53417827898, Press = -0.215164920710356 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16046.75 -16046.75 -16122.117 -16122.117 291.67511 291.67511 36453.226 36453.226 -1346.0273 -1346.0273 61000 -16049.116 -16049.116 -16124.229 -16124.229 290.69348 290.69348 36442.15 36442.15 -1251.3263 -1251.3263 Loop time of 9.77726 on 1 procs for 1000 steps with 2000 atoms Performance: 8.837 ns/day, 2.716 hours/ns, 102.278 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 | 9.583 | 9.583 | 9.583 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032785 | 0.032785 | 0.032785 | 0.0 | 0.34 Output | 5.6666e-05 | 5.6666e-05 | 5.6666e-05 | 0.0 | 0.00 Modify | 0.14229 | 0.14229 | 0.14229 | 0.0 | 1.46 Other | | 0.01912 | | | 0.20 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: 223092.0 ave 223092 max 223092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223092 Ave neighs/atom = 111.54600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.525084079959, Press = -0.388056034804088 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16049.116 -16049.116 -16124.229 -16124.229 290.69348 290.69348 36442.15 36442.15 -1251.3263 -1251.3263 62000 -16047.962 -16047.962 -16122.782 -16122.782 289.56086 289.56086 36412.606 36412.606 961.57259 961.57259 Loop time of 9.80737 on 1 procs for 1000 steps with 2000 atoms Performance: 8.810 ns/day, 2.724 hours/ns, 101.964 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 | 9.6099 | 9.6099 | 9.6099 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033205 | 0.033205 | 0.033205 | 0.0 | 0.34 Output | 8.3853e-05 | 8.3853e-05 | 8.3853e-05 | 0.0 | 0.00 Modify | 0.14415 | 0.14415 | 0.14415 | 0.0 | 1.47 Other | | 0.02002 | | | 0.20 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: 223086.0 ave 223086 max 223086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223086 Ave neighs/atom = 111.54300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.505742535222, Press = -1.0995500073229 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16047.962 -16047.962 -16122.782 -16122.782 289.56086 289.56086 36412.606 36412.606 961.57259 961.57259 63000 -16050.424 -16050.424 -16124.671 -16124.671 287.34107 287.34107 36441.356 36441.356 -1046.0563 -1046.0563 Loop time of 9.74913 on 1 procs for 1000 steps with 2000 atoms Performance: 8.862 ns/day, 2.708 hours/ns, 102.573 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 | 9.5544 | 9.5544 | 9.5544 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032774 | 0.032774 | 0.032774 | 0.0 | 0.34 Output | 5.7135e-05 | 5.7135e-05 | 5.7135e-05 | 0.0 | 0.00 Modify | 0.14244 | 0.14244 | 0.14244 | 0.0 | 1.46 Other | | 0.01949 | | | 0.20 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: 223168.0 ave 223168 max 223168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223168 Ave neighs/atom = 111.58400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.491484576361, Press = -0.550520568709348 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16050.424 -16050.424 -16124.671 -16124.671 287.34107 287.34107 36441.356 36441.356 -1046.0563 -1046.0563 64000 -16047.66 -16047.66 -16125.447 -16125.447 301.04236 301.04236 36435.329 36435.329 -745.80869 -745.80869 Loop time of 9.74698 on 1 procs for 1000 steps with 2000 atoms Performance: 8.864 ns/day, 2.707 hours/ns, 102.596 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 | 9.5537 | 9.5537 | 9.5537 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032675 | 0.032675 | 0.032675 | 0.0 | 0.34 Output | 5.4755e-05 | 5.4755e-05 | 5.4755e-05 | 0.0 | 0.00 Modify | 0.14129 | 0.14129 | 0.14129 | 0.0 | 1.45 Other | | 0.0193 | | | 0.20 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: 223162.0 ave 223162 max 223162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223162 Ave neighs/atom = 111.58100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.481844048932, Press = -1.13263248629055 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16047.66 -16047.66 -16125.447 -16125.447 301.04236 301.04236 36435.329 36435.329 -745.80869 -745.80869 65000 -16049.671 -16049.671 -16126.487 -16126.487 297.28776 297.28776 36438.119 36438.119 -1299.099 -1299.099 Loop time of 9.70305 on 1 procs for 1000 steps with 2000 atoms Performance: 8.904 ns/day, 2.695 hours/ns, 103.060 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 | 9.5115 | 9.5115 | 9.5115 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03243 | 0.03243 | 0.03243 | 0.0 | 0.33 Output | 5.53e-05 | 5.53e-05 | 5.53e-05 | 0.0 | 0.00 Modify | 0.1402 | 0.1402 | 0.1402 | 0.0 | 1.44 Other | | 0.01889 | | | 0.19 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: 223246.0 ave 223246 max 223246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223246 Ave neighs/atom = 111.62300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.492840258293, Press = -0.58061117526937 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16049.671 -16049.671 -16126.487 -16126.487 297.28776 297.28776 36438.119 36438.119 -1299.099 -1299.099 66000 -16050.971 -16050.971 -16126.631 -16126.631 292.81462 292.81462 36416.686 36416.686 -285.98898 -285.98898 Loop time of 9.71353 on 1 procs for 1000 steps with 2000 atoms Performance: 8.895 ns/day, 2.698 hours/ns, 102.949 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 | 9.522 | 9.522 | 9.522 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03258 | 0.03258 | 0.03258 | 0.0 | 0.34 Output | 5.387e-05 | 5.387e-05 | 5.387e-05 | 0.0 | 0.00 Modify | 0.14001 | 0.14001 | 0.14001 | 0.0 | 1.44 Other | | 0.01888 | | | 0.19 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: 223236.0 ave 223236 max 223236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223236 Ave neighs/atom = 111.61800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.478041128318, Press = -1.22021991426066 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16050.971 -16050.971 -16126.631 -16126.631 292.81462 292.81462 36416.686 36416.686 -285.98898 -285.98898 67000 -16042.893 -16042.893 -16122.828 -16122.828 309.35754 309.35754 36460.315 36460.315 -1505.7472 -1505.7472 Loop time of 9.69787 on 1 procs for 1000 steps with 2000 atoms Performance: 8.909 ns/day, 2.694 hours/ns, 103.115 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 | 9.5064 | 9.5064 | 9.5064 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032441 | 0.032441 | 0.032441 | 0.0 | 0.33 Output | 5.573e-05 | 5.573e-05 | 5.573e-05 | 0.0 | 0.00 Modify | 0.1402 | 0.1402 | 0.1402 | 0.0 | 1.45 Other | | 0.01879 | | | 0.19 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: 223236.0 ave 223236 max 223236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223236 Ave neighs/atom = 111.61800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.495544437867, Press = -0.617336470686457 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16042.893 -16042.893 -16122.828 -16122.828 309.35754 309.35754 36460.315 36460.315 -1505.7472 -1505.7472 68000 -16050 -16050 -16124.157 -16124.157 286.99481 286.99481 36422.647 36422.647 358.62914 358.62914 Loop time of 9.68953 on 1 procs for 1000 steps with 2000 atoms Performance: 8.917 ns/day, 2.692 hours/ns, 103.204 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 | 9.4979 | 9.4979 | 9.4979 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032529 | 0.032529 | 0.032529 | 0.0 | 0.34 Output | 7.8769e-05 | 7.8769e-05 | 7.8769e-05 | 0.0 | 0.00 Modify | 0.14018 | 0.14018 | 0.14018 | 0.0 | 1.45 Other | | 0.01887 | | | 0.19 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: 223070.0 ave 223070 max 223070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223070 Ave neighs/atom = 111.53500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.513911521792, Press = -1.31084772555176 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16050 -16050 -16124.157 -16124.157 286.99481 286.99481 36422.647 36422.647 358.62914 358.62914 69000 -16049.922 -16049.922 -16123.782 -16123.782 285.84745 285.84745 36417.274 36417.274 307.23688 307.23688 Loop time of 9.72508 on 1 procs for 1000 steps with 2000 atoms Performance: 8.884 ns/day, 2.701 hours/ns, 102.827 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 | 9.5318 | 9.5318 | 9.5318 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032661 | 0.032661 | 0.032661 | 0.0 | 0.34 Output | 5.5093e-05 | 5.5093e-05 | 5.5093e-05 | 0.0 | 0.00 Modify | 0.14151 | 0.14151 | 0.14151 | 0.0 | 1.46 Other | | 0.01908 | | | 0.20 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: 223216.0 ave 223216 max 223216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223216 Ave neighs/atom = 111.60800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.507067742753, Press = -1.18576591136061 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16049.922 -16049.922 -16123.782 -16123.782 285.84745 285.84745 36417.274 36417.274 307.23688 307.23688 70000 -16047.927 -16047.927 -16124.214 -16124.214 295.23914 295.23914 36388.583 36388.583 2111.5035 2111.5035 Loop time of 9.71921 on 1 procs for 1000 steps with 2000 atoms Performance: 8.890 ns/day, 2.700 hours/ns, 102.889 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 | 9.5281 | 9.5281 | 9.5281 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032315 | 0.032315 | 0.032315 | 0.0 | 0.33 Output | 5.7068e-05 | 5.7068e-05 | 5.7068e-05 | 0.0 | 0.00 Modify | 0.14002 | 0.14002 | 0.14002 | 0.0 | 1.44 Other | | 0.01875 | | | 0.19 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: 223180.0 ave 223180 max 223180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223180 Ave neighs/atom = 111.59000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.495064902683, Press = 0.0564707899644436 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16047.927 -16047.927 -16124.214 -16124.214 295.23914 295.23914 36388.583 36388.583 2111.5035 2111.5035 71000 -16048.669 -16048.669 -16125.95 -16125.95 299.08558 299.08558 36419.524 36419.524 -108.70476 -108.70476 Loop time of 9.68782 on 1 procs for 1000 steps with 2000 atoms Performance: 8.918 ns/day, 2.691 hours/ns, 103.222 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 | 9.4966 | 9.4966 | 9.4966 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032447 | 0.032447 | 0.032447 | 0.0 | 0.33 Output | 6.7667e-05 | 6.7667e-05 | 6.7667e-05 | 0.0 | 0.00 Modify | 0.1399 | 0.1399 | 0.1399 | 0.0 | 1.44 Other | | 0.0188 | | | 0.19 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: 223200.0 ave 223200 max 223200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223200 Ave neighs/atom = 111.60000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.516797259996, Press = -0.4661701138444 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16048.669 -16048.669 -16125.95 -16125.95 299.08558 299.08558 36419.524 36419.524 -108.70476 -108.70476 72000 -16051.013 -16051.013 -16126.6 -16126.6 292.53112 292.53112 36446.236 36446.236 -1629.3568 -1629.3568 Loop time of 9.71155 on 1 procs for 1000 steps with 2000 atoms Performance: 8.897 ns/day, 2.698 hours/ns, 102.970 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 | 9.52 | 9.52 | 9.52 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03264 | 0.03264 | 0.03264 | 0.0 | 0.34 Output | 5.7248e-05 | 5.7248e-05 | 5.7248e-05 | 0.0 | 0.00 Modify | 0.14019 | 0.14019 | 0.14019 | 0.0 | 1.44 Other | | 0.0187 | | | 0.19 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: 223322.0 ave 223322 max 223322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223322 Ave neighs/atom = 111.66100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.519531626256, Press = -0.734478957902563 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16051.013 -16051.013 -16126.6 -16126.6 292.53112 292.53112 36446.236 36446.236 -1629.3568 -1629.3568 73000 -16049.941 -16049.941 -16124.844 -16124.844 289.88556 289.88556 36417.694 36417.694 252.62347 252.62347 Loop time of 9.69416 on 1 procs for 1000 steps with 2000 atoms Performance: 8.913 ns/day, 2.693 hours/ns, 103.155 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 | 9.5027 | 9.5027 | 9.5027 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032424 | 0.032424 | 0.032424 | 0.0 | 0.33 Output | 5.5301e-05 | 5.5301e-05 | 5.5301e-05 | 0.0 | 0.00 Modify | 0.14015 | 0.14015 | 0.14015 | 0.0 | 1.45 Other | | 0.01887 | | | 0.19 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: 223214.0 ave 223214 max 223214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223214 Ave neighs/atom = 111.60700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.528022859258, Press = -0.408892566472465 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16049.941 -16049.941 -16124.844 -16124.844 289.88556 289.88556 36417.694 36417.694 252.62347 252.62347 74000 -16046.692 -16046.692 -16123.326 -16123.326 296.58308 296.58308 36423.27 36423.27 178.80837 178.80837 Loop time of 9.71263 on 1 procs for 1000 steps with 2000 atoms Performance: 8.896 ns/day, 2.698 hours/ns, 102.959 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 | 9.5212 | 9.5212 | 9.5212 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0324 | 0.0324 | 0.0324 | 0.0 | 0.33 Output | 8.5557e-05 | 8.5557e-05 | 8.5557e-05 | 0.0 | 0.00 Modify | 0.14007 | 0.14007 | 0.14007 | 0.0 | 1.44 Other | | 0.01883 | | | 0.19 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: 223204.0 ave 223204 max 223204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223204 Ave neighs/atom = 111.60200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.532793140134, Press = -0.105659244994371 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16046.692 -16046.692 -16123.326 -16123.326 296.58308 296.58308 36423.27 36423.27 178.80837 178.80837 75000 -16051.063 -16051.063 -16126.279 -16126.279 291.09401 291.09401 36397.876 36397.876 819.8574 819.8574 Loop time of 9.72724 on 1 procs for 1000 steps with 2000 atoms Performance: 8.882 ns/day, 2.702 hours/ns, 102.804 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 | 9.5348 | 9.5348 | 9.5348 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032525 | 0.032525 | 0.032525 | 0.0 | 0.33 Output | 6.5221e-05 | 6.5221e-05 | 6.5221e-05 | 0.0 | 0.00 Modify | 0.14095 | 0.14095 | 0.14095 | 0.0 | 1.45 Other | | 0.01888 | | | 0.19 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: 223106.0 ave 223106 max 223106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223106 Ave neighs/atom = 111.55300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.510235813839, Press = -0.88466893284569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16051.063 -16051.063 -16126.279 -16126.279 291.09401 291.09401 36397.876 36397.876 819.8574 819.8574 76000 -16048.676 -16048.676 -16125.588 -16125.588 297.65889 297.65889 36377.973 36377.973 2232.1779 2232.1779 Loop time of 9.69269 on 1 procs for 1000 steps with 2000 atoms Performance: 8.914 ns/day, 2.692 hours/ns, 103.170 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 | 9.5017 | 9.5017 | 9.5017 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032422 | 0.032422 | 0.032422 | 0.0 | 0.33 Output | 6.5073e-05 | 6.5073e-05 | 6.5073e-05 | 0.0 | 0.00 Modify | 0.13965 | 0.13965 | 0.13965 | 0.0 | 1.44 Other | | 0.01882 | | | 0.19 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: 223178.0 ave 223178 max 223178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223178 Ave neighs/atom = 111.58900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.503689874745, Press = -0.493832890462868 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16048.676 -16048.676 -16125.588 -16125.588 297.65889 297.65889 36377.973 36377.973 2232.1779 2232.1779 77000 -16051.502 -16051.502 -16125.528 -16125.528 286.48886 286.48886 36390.506 36390.506 1506.3784 1506.3784 Loop time of 9.88097 on 1 procs for 1000 steps with 2000 atoms Performance: 8.744 ns/day, 2.745 hours/ns, 101.205 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 | 9.6824 | 9.6824 | 9.6824 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033267 | 0.033267 | 0.033267 | 0.0 | 0.34 Output | 6.5274e-05 | 6.5274e-05 | 6.5274e-05 | 0.0 | 0.00 Modify | 0.14553 | 0.14553 | 0.14553 | 0.0 | 1.47 Other | | 0.01975 | | | 0.20 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: 223198.0 ave 223198 max 223198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223198 Ave neighs/atom = 111.59900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.472499434294, Press = -0.250515544659377 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16051.502 -16051.502 -16125.528 -16125.528 286.48886 286.48886 36390.506 36390.506 1506.3784 1506.3784 78000 -16046.702 -16046.702 -16123.727 -16123.727 298.09838 298.09838 36436.407 36436.407 -515.46207 -515.46207 Loop time of 9.69461 on 1 procs for 1000 steps with 2000 atoms Performance: 8.912 ns/day, 2.693 hours/ns, 103.150 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 | 9.5036 | 9.5036 | 9.5036 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032322 | 0.032322 | 0.032322 | 0.0 | 0.33 Output | 7.2391e-05 | 7.2391e-05 | 7.2391e-05 | 0.0 | 0.00 Modify | 0.13976 | 0.13976 | 0.13976 | 0.0 | 1.44 Other | | 0.01886 | | | 0.19 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: 223240.0 ave 223240 max 223240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223240 Ave neighs/atom = 111.62000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.452158197442, Press = -0.0586013760089111 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16046.702 -16046.702 -16123.727 -16123.727 298.09838 298.09838 36436.407 36436.407 -515.46207 -515.46207 79000 -16046.473 -16046.473 -16123.246 -16123.246 297.11938 297.11938 36413.187 36413.187 1107.7247 1107.7247 Loop time of 9.67601 on 1 procs for 1000 steps with 2000 atoms Performance: 8.929 ns/day, 2.688 hours/ns, 103.348 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 | 9.4849 | 9.4849 | 9.4849 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032505 | 0.032505 | 0.032505 | 0.0 | 0.34 Output | 6.5942e-05 | 6.5942e-05 | 6.5942e-05 | 0.0 | 0.00 Modify | 0.13974 | 0.13974 | 0.13974 | 0.0 | 1.44 Other | | 0.01878 | | | 0.19 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: 223114.0 ave 223114 max 223114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223114 Ave neighs/atom = 111.55700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.44580377073, Press = -0.782186773613692 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16046.473 -16046.473 -16123.246 -16123.246 297.11938 297.11938 36413.187 36413.187 1107.7247 1107.7247 80000 -16050.271 -16050.271 -16126.646 -16126.646 295.57996 295.57996 36373.327 36373.327 2516.2639 2516.2639 Loop time of 9.69135 on 1 procs for 1000 steps with 2000 atoms Performance: 8.915 ns/day, 2.692 hours/ns, 103.185 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5 | 9.5 | 9.5 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032392 | 0.032392 | 0.032392 | 0.0 | 0.33 Output | 8.0907e-05 | 8.0907e-05 | 8.0907e-05 | 0.0 | 0.00 Modify | 0.13995 | 0.13995 | 0.13995 | 0.0 | 1.44 Other | | 0.0189 | | | 0.19 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: 223174.0 ave 223174 max 223174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223174 Ave neighs/atom = 111.58700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.460672530044, Press = -0.521568305599132 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16050.271 -16050.271 -16126.646 -16126.646 295.57996 295.57996 36373.327 36373.327 2516.2639 2516.2639 81000 -16048.851 -16048.851 -16125.402 -16125.402 296.25789 296.25789 36371.63 36371.63 2711.5217 2711.5217 Loop time of 9.75529 on 1 procs for 1000 steps with 2000 atoms Performance: 8.857 ns/day, 2.710 hours/ns, 102.509 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5609 | 9.5609 | 9.5609 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032903 | 0.032903 | 0.032903 | 0.0 | 0.34 Output | 8.3666e-05 | 8.3666e-05 | 8.3666e-05 | 0.0 | 0.00 Modify | 0.14188 | 0.14188 | 0.14188 | 0.0 | 1.45 Other | | 0.01955 | | | 0.20 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: 223360.0 ave 223360 max 223360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223360 Ave neighs/atom = 111.68000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.440153242985, Press = -0.157272070375701 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16048.851 -16048.851 -16125.402 -16125.402 296.25789 296.25789 36371.63 36371.63 2711.5217 2711.5217 82000 -16049.261 -16049.261 -16125.312 -16125.312 294.3233 294.3233 36411.535 36411.535 910.14433 910.14433 Loop time of 9.69513 on 1 procs for 1000 steps with 2000 atoms Performance: 8.912 ns/day, 2.693 hours/ns, 103.145 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 | 9.5037 | 9.5037 | 9.5037 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032431 | 0.032431 | 0.032431 | 0.0 | 0.33 Output | 0.00012978 | 0.00012978 | 0.00012978 | 0.0 | 0.00 Modify | 0.14023 | 0.14023 | 0.14023 | 0.0 | 1.45 Other | | 0.01859 | | | 0.19 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: 223262.0 ave 223262 max 223262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223262 Ave neighs/atom = 111.63100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.439291483871, Press = -0.401526498251483 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16049.261 -16049.261 -16125.312 -16125.312 294.3233 294.3233 36411.535 36411.535 910.14433 910.14433 83000 -16047.936 -16047.936 -16124.526 -16124.526 296.41029 296.41029 36394.585 36394.585 1459.773 1459.773 Loop time of 9.70195 on 1 procs for 1000 steps with 2000 atoms Performance: 8.905 ns/day, 2.695 hours/ns, 103.072 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 | 9.5106 | 9.5106 | 9.5106 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032572 | 0.032572 | 0.032572 | 0.0 | 0.34 Output | 8.3639e-05 | 8.3639e-05 | 8.3639e-05 | 0.0 | 0.00 Modify | 0.13974 | 0.13974 | 0.13974 | 0.0 | 1.44 Other | | 0.01891 | | | 0.19 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: 223340.0 ave 223340 max 223340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223340 Ave neighs/atom = 111.67000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.413829252601, Press = -0.569253764083667 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16047.936 -16047.936 -16124.526 -16124.526 296.41029 296.41029 36394.585 36394.585 1459.773 1459.773 84000 -16050.372 -16050.372 -16124.874 -16124.874 288.33016 288.33016 36411.259 36411.259 621.03353 621.03353 Loop time of 9.69034 on 1 procs for 1000 steps with 2000 atoms Performance: 8.916 ns/day, 2.692 hours/ns, 103.196 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4991 | 9.4991 | 9.4991 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032481 | 0.032481 | 0.032481 | 0.0 | 0.34 Output | 8.3351e-05 | 8.3351e-05 | 8.3351e-05 | 0.0 | 0.00 Modify | 0.13991 | 0.13991 | 0.13991 | 0.0 | 1.44 Other | | 0.01873 | | | 0.19 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: 223190.0 ave 223190 max 223190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223190 Ave neighs/atom = 111.59500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.401246285107, Press = -0.864852197826715 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16050.372 -16050.372 -16124.874 -16124.874 288.33016 288.33016 36411.259 36411.259 621.03353 621.03353 85000 -16047.296 -16047.296 -16122.959 -16122.959 292.8221 292.8221 36456.213 36456.213 -1517.9026 -1517.9026 Loop time of 9.69047 on 1 procs for 1000 steps with 2000 atoms Performance: 8.916 ns/day, 2.692 hours/ns, 103.194 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 | 9.4999 | 9.4999 | 9.4999 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032382 | 0.032382 | 0.032382 | 0.0 | 0.33 Output | 6.0994e-05 | 6.0994e-05 | 6.0994e-05 | 0.0 | 0.00 Modify | 0.13931 | 0.13931 | 0.13931 | 0.0 | 1.44 Other | | 0.01882 | | | 0.19 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: 223238.0 ave 223238 max 223238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223238 Ave neighs/atom = 111.61900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.399913884605, Press = -0.28533737918054 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16047.296 -16047.296 -16122.959 -16122.959 292.8221 292.8221 36456.213 36456.213 -1517.9026 -1517.9026 86000 -16051.671 -16051.671 -16125.765 -16125.765 286.75315 286.75315 36459.851 36459.851 -2301.972 -2301.972 Loop time of 10.1281 on 1 procs for 1000 steps with 2000 atoms Performance: 8.531 ns/day, 2.813 hours/ns, 98.736 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 | 9.9188 | 9.9188 | 9.9188 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034392 | 0.034392 | 0.034392 | 0.0 | 0.34 Output | 9.2588e-05 | 9.2588e-05 | 9.2588e-05 | 0.0 | 0.00 Modify | 0.154 | 0.154 | 0.154 | 0.0 | 1.52 Other | | 0.02079 | | | 0.21 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: 223102.0 ave 223102 max 223102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223102 Ave neighs/atom = 111.55100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.365189870564, Press = -0.630829367452221 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16051.671 -16051.671 -16125.765 -16125.765 286.75315 286.75315 36459.851 36459.851 -2301.972 -2301.972 87000 -16047.479 -16047.479 -16125.143 -16125.143 300.56633 300.56633 36409.725 36409.725 518.83979 518.83979 Loop time of 9.71849 on 1 procs for 1000 steps with 2000 atoms Performance: 8.890 ns/day, 2.700 hours/ns, 102.897 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 | 9.5267 | 9.5267 | 9.5267 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032577 | 0.032577 | 0.032577 | 0.0 | 0.34 Output | 0.00013937 | 0.00013937 | 0.00013937 | 0.0 | 0.00 Modify | 0.14004 | 0.14004 | 0.14004 | 0.0 | 1.44 Other | | 0.01898 | | | 0.20 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: 223218.0 ave 223218 max 223218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223218 Ave neighs/atom = 111.60900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.37048815207, Press = -0.596677307199251 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16047.479 -16047.479 -16125.143 -16125.143 300.56633 300.56633 36409.725 36409.725 518.83979 518.83979 88000 -16048.946 -16048.946 -16124.115 -16124.115 290.91332 290.91332 36429.089 36429.089 -557.24614 -557.24614 Loop time of 9.66264 on 1 procs for 1000 steps with 2000 atoms Performance: 8.942 ns/day, 2.684 hours/ns, 103.491 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4724 | 9.4724 | 9.4724 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032547 | 0.032547 | 0.032547 | 0.0 | 0.34 Output | 8.5118e-05 | 8.5118e-05 | 8.5118e-05 | 0.0 | 0.00 Modify | 0.13873 | 0.13873 | 0.13873 | 0.0 | 1.44 Other | | 0.01886 | | | 0.20 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: 223220.0 ave 223220 max 223220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223220 Ave neighs/atom = 111.61000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.379059091657, Press = -1.07334856887913 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16048.946 -16048.946 -16124.115 -16124.115 290.91332 290.91332 36429.089 36429.089 -557.24614 -557.24614 89000 -16048.114 -16048.114 -16123.442 -16123.442 291.52629 291.52629 36407.014 36407.014 1069.9025 1069.9025 Loop time of 9.71129 on 1 procs for 1000 steps with 2000 atoms Performance: 8.897 ns/day, 2.698 hours/ns, 102.973 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 | 9.5198 | 9.5198 | 9.5198 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032721 | 0.032721 | 0.032721 | 0.0 | 0.34 Output | 8.2926e-05 | 8.2926e-05 | 8.2926e-05 | 0.0 | 0.00 Modify | 0.13964 | 0.13964 | 0.13964 | 0.0 | 1.44 Other | | 0.01906 | | | 0.20 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: 223158.0 ave 223158 max 223158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223158 Ave neighs/atom = 111.57900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.387838986557, Press = -0.735932173920517 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16048.114 -16048.114 -16123.442 -16123.442 291.52629 291.52629 36407.014 36407.014 1069.9025 1069.9025 90000 -16051.617 -16051.617 -16126.852 -16126.852 291.16861 291.16861 36453.948 36453.948 -2507.4504 -2507.4504 Loop time of 9.78585 on 1 procs for 1000 steps with 2000 atoms Performance: 8.829 ns/day, 2.718 hours/ns, 102.188 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 | 9.5916 | 9.5916 | 9.5916 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032904 | 0.032904 | 0.032904 | 0.0 | 0.34 Output | 6.2459e-05 | 6.2459e-05 | 6.2459e-05 | 0.0 | 0.00 Modify | 0.14196 | 0.14196 | 0.14196 | 0.0 | 1.45 Other | | 0.01936 | | | 0.20 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: 223202.0 ave 223202 max 223202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223202 Ave neighs/atom = 111.60100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.364079189338, Press = -0.230825070145896 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16051.617 -16051.617 -16126.852 -16126.852 291.16861 291.16861 36453.948 36453.948 -2507.4504 -2507.4504 91000 -16048.638 -16048.638 -16123.468 -16123.468 289.60138 289.60138 36437.853 36437.853 -721.71199 -721.71199 Loop time of 9.6983 on 1 procs for 1000 steps with 2000 atoms Performance: 8.909 ns/day, 2.694 hours/ns, 103.111 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 | 9.5063 | 9.5063 | 9.5063 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032491 | 0.032491 | 0.032491 | 0.0 | 0.34 Output | 8.2673e-05 | 8.2673e-05 | 8.2673e-05 | 0.0 | 0.00 Modify | 0.14049 | 0.14049 | 0.14049 | 0.0 | 1.45 Other | | 0.01896 | | | 0.20 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: 223236.0 ave 223236 max 223236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223236 Ave neighs/atom = 111.61800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.346346351638, Press = -0.209283602557486 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16048.638 -16048.638 -16123.468 -16123.468 289.60138 289.60138 36437.853 36437.853 -721.71199 -721.71199 92000 -16047.965 -16047.965 -16123.306 -16123.306 291.5778 291.5778 36441.089 36441.089 -850.09263 -850.09263 Loop time of 9.69134 on 1 procs for 1000 steps with 2000 atoms Performance: 8.915 ns/day, 2.692 hours/ns, 103.185 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5002 | 9.5002 | 9.5002 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032376 | 0.032376 | 0.032376 | 0.0 | 0.33 Output | 6.3625e-05 | 6.3625e-05 | 6.3625e-05 | 0.0 | 0.00 Modify | 0.13977 | 0.13977 | 0.13977 | 0.0 | 1.44 Other | | 0.0189 | | | 0.20 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: 223042.0 ave 223042 max 223042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223042 Ave neighs/atom = 111.52100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.323334382147, Press = -0.360893996044888 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16047.965 -16047.965 -16123.306 -16123.306 291.5778 291.5778 36441.089 36441.089 -850.09263 -850.09263 93000 -16053.937 -16053.937 -16127.259 -16127.259 283.76263 283.76263 36399.832 36399.832 289.14397 289.14397 Loop time of 9.67711 on 1 procs for 1000 steps with 2000 atoms Performance: 8.928 ns/day, 2.688 hours/ns, 103.337 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 | 9.4863 | 9.4863 | 9.4863 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032327 | 0.032327 | 0.032327 | 0.0 | 0.33 Output | 6.2468e-05 | 6.2468e-05 | 6.2468e-05 | 0.0 | 0.00 Modify | 0.13958 | 0.13958 | 0.13958 | 0.0 | 1.44 Other | | 0.01885 | | | 0.19 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: 223130.0 ave 223130 max 223130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223130 Ave neighs/atom = 111.56500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.296101012965, Press = -0.234003688236461 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16053.937 -16053.937 -16127.259 -16127.259 283.76263 283.76263 36399.832 36399.832 289.14397 289.14397 94000 -16047.172 -16047.172 -16125.421 -16125.421 302.83519 302.83519 36452.261 36452.261 -1786.247 -1786.247 Loop time of 9.68468 on 1 procs for 1000 steps with 2000 atoms Performance: 8.921 ns/day, 2.690 hours/ns, 103.256 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 | 9.4938 | 9.4938 | 9.4938 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032348 | 0.032348 | 0.032348 | 0.0 | 0.33 Output | 6.3339e-05 | 6.3339e-05 | 6.3339e-05 | 0.0 | 0.00 Modify | 0.13964 | 0.13964 | 0.13964 | 0.0 | 1.44 Other | | 0.01885 | | | 0.19 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: 223262.0 ave 223262 max 223262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223262 Ave neighs/atom = 111.63100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.283406104135, Press = -0.298047732499143 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -16047.172 -16047.172 -16125.421 -16125.421 302.83519 302.83519 36452.261 36452.261 -1786.247 -1786.247 95000 -16050.316 -16050.316 -16125.73 -16125.73 291.86037 291.86037 36382.911 36382.911 1760.6556 1760.6556 Loop time of 9.68203 on 1 procs for 1000 steps with 2000 atoms Performance: 8.924 ns/day, 2.689 hours/ns, 103.284 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 | 9.4909 | 9.4909 | 9.4909 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032401 | 0.032401 | 0.032401 | 0.0 | 0.33 Output | 8.5092e-05 | 8.5092e-05 | 8.5092e-05 | 0.0 | 0.00 Modify | 0.13972 | 0.13972 | 0.13972 | 0.0 | 1.44 Other | | 0.01892 | | | 0.20 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: 223182.0 ave 223182 max 223182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223182 Ave neighs/atom = 111.59100 Neighbor list builds = 0 Dangerous builds = 0 36422.548913821 LAMMPS calculation completed