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 = 3.5564777 3.5564777 3.5564777 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 44984.2265010191 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_996970420049_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 = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.652 | 8.652 | 8.652 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58698.255 -58698.255 -58960 -58960 253.15 253.15 44984.227 44984.227 6214.9466 6214.9466 1000 -58413.98 -58413.98 -58673.076 -58673.076 250.58858 250.58858 45267.945 45267.945 -1354.3588 -1354.3588 Loop time of 169.618 on 1 procs for 1000 steps with 8000 atoms Performance: 0.509 ns/day, 47.116 hours/ns, 5.896 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 | 167.85 | 167.85 | 167.85 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25224 | 0.25224 | 0.25224 | 0.0 | 0.15 Output | 0.00032913 | 0.00032913 | 0.00032913 | 0.0 | 0.00 Modify | 1.3523 | 1.3523 | 1.3523 | 0.0 | 0.80 Other | | 0.1667 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 688000.0 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86.000000 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 = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58413.98 -58413.98 -58673.076 -58673.076 250.58858 250.58858 45267.945 45267.945 -1354.3588 -1354.3588 2000 -58440.74 -58440.74 -58694.815 -58694.815 245.7317 245.7317 45245.981 45245.981 -808.92554 -808.92554 Loop time of 178.882 on 1 procs for 1000 steps with 8000 atoms Performance: 0.483 ns/day, 49.689 hours/ns, 5.590 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.01 | 177.01 | 177.01 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26814 | 0.26814 | 0.26814 | 0.0 | 0.15 Output | 0.00026484 | 0.00026484 | 0.00026484 | 0.0 | 0.00 Modify | 1.4316 | 1.4316 | 1.4316 | 0.0 | 0.80 Other | | 0.1737 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687814.0 ave 687814 max 687814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687814 Ave neighs/atom = 85.976750 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 = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58440.74 -58440.74 -58694.815 -58694.815 245.7317 245.7317 45245.981 45245.981 -808.92554 -808.92554 3000 -58429.814 -58429.814 -58691.632 -58691.632 253.22098 253.22098 45228.841 45228.841 1279.3602 1279.3602 Loop time of 196.399 on 1 procs for 1000 steps with 8000 atoms Performance: 0.440 ns/day, 54.555 hours/ns, 5.092 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.32 | 194.32 | 194.32 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27997 | 0.27997 | 0.27997 | 0.0 | 0.14 Output | 0.0003118 | 0.0003118 | 0.0003118 | 0.0 | 0.00 Modify | 1.6123 | 1.6123 | 1.6123 | 0.0 | 0.82 Other | | 0.1872 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687904.0 ave 687904 max 687904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687904 Ave neighs/atom = 85.988000 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 = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58429.814 -58429.814 -58691.632 -58691.632 253.22098 253.22098 45228.841 45228.841 1279.3602 1279.3602 4000 -58431.821 -58431.821 -58697.407 -58697.407 256.86531 256.86531 45244.472 45244.472 -673.74376 -673.74376 Loop time of 184.801 on 1 procs for 1000 steps with 8000 atoms Performance: 0.468 ns/day, 51.334 hours/ns, 5.411 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.85 | 182.85 | 182.85 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26946 | 0.26946 | 0.26946 | 0.0 | 0.15 Output | 0.00026601 | 0.00026601 | 0.00026601 | 0.0 | 0.00 Modify | 1.4993 | 1.4993 | 1.4993 | 0.0 | 0.81 Other | | 0.1777 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687920.0 ave 687920 max 687920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687920 Ave neighs/atom = 85.990000 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 = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58431.821 -58431.821 -58697.407 -58697.407 256.86531 256.86531 45244.472 45244.472 -673.74376 -673.74376 5000 -58436.266 -58436.266 -58695.165 -58695.165 250.39738 250.39738 45254.697 45254.697 -1636.8948 -1636.8948 Loop time of 167.772 on 1 procs for 1000 steps with 8000 atoms Performance: 0.515 ns/day, 46.603 hours/ns, 5.960 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.02 | 166.02 | 166.02 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2519 | 0.2519 | 0.2519 | 0.0 | 0.15 Output | 0.00028234 | 0.00028234 | 0.00028234 | 0.0 | 0.00 Modify | 1.3327 | 1.3327 | 1.3327 | 0.0 | 0.79 Other | | 0.1647 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687882.0 ave 687882 max 687882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687882 Ave neighs/atom = 85.985250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.761061978949, Press = -54.1710312066427 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58436.266 -58436.266 -58695.165 -58695.165 250.39738 250.39738 45254.697 45254.697 -1636.8948 -1636.8948 6000 -58427.707 -58427.707 -58692.575 -58692.575 256.17029 256.17029 45207.705 45207.705 3331.9829 3331.9829 Loop time of 194.517 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.032 hours/ns, 5.141 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.27 | 192.27 | 192.27 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29437 | 0.29437 | 0.29437 | 0.0 | 0.15 Output | 0.00023399 | 0.00023399 | 0.00023399 | 0.0 | 0.00 Modify | 1.7597 | 1.7597 | 1.7597 | 0.0 | 0.90 Other | | 0.1955 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687926.0 ave 687926 max 687926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687926 Ave neighs/atom = 85.990750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.854751795104, Press = -1.0022689829557 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58427.707 -58427.707 -58692.575 -58692.575 256.17029 256.17029 45207.705 45207.705 3331.9829 3331.9829 7000 -58437.373 -58437.373 -58695.545 -58695.545 249.69484 249.69484 45236.382 45236.382 90.633027 90.633027 Loop time of 165.899 on 1 procs for 1000 steps with 8000 atoms Performance: 0.521 ns/day, 46.083 hours/ns, 6.028 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.16 | 164.16 | 164.16 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24694 | 0.24694 | 0.24694 | 0.0 | 0.15 Output | 0.00027268 | 0.00027268 | 0.00027268 | 0.0 | 0.00 Modify | 1.3343 | 1.3343 | 1.3343 | 0.0 | 0.80 Other | | 0.1621 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687876.0 ave 687876 max 687876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687876 Ave neighs/atom = 85.984500 Neighbor list builds = 0 Dangerous builds = flag: Temp = 273.005753468382, Press = 26.2066443570378 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58395.997 -58395.997 -58677.239 -58677.239 272.00749 272.00749 45293.407 45293.407 -3488.7085 -3488.7085 8000 -58387.263 -58387.263 -58670.517 -58670.517 273.95307 273.95307 45281.573 45281.573 -1954.3215 -1954.3215 Loop time of 187.698 on 1 procs for 1000 steps with 8000 atoms Performance: 0.460 ns/day, 52.138 hours/ns, 5.328 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.69 | 185.69 | 185.69 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27516 | 0.27516 | 0.27516 | 0.0 | 0.15 Output | 0.00022731 | 0.00022731 | 0.00022731 | 0.0 | 0.00 Modify | 1.5545 | 1.5545 | 1.5545 | 0.0 | 0.83 Other | | 0.1811 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687770.0 ave 687770 max 687770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687770 Ave neighs/atom = 85.971250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.117361528812, Press = 7.52667148405018 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58387.263 -58387.263 -58670.517 -58670.517 273.95307 273.95307 45281.573 45281.573 -1954.3215 -1954.3215 9000 -58392.054 -58392.054 -58673.665 -58673.665 272.36425 272.36425 45269.479 45269.479 -1015.7487 -1015.7487 Loop time of 169.378 on 1 procs for 1000 steps with 8000 atoms Performance: 0.510 ns/day, 47.050 hours/ns, 5.904 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 | 167.6 | 167.6 | 167.6 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25258 | 0.25258 | 0.25258 | 0.0 | 0.15 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 1.3649 | 1.3649 | 1.3649 | 0.0 | 0.81 Other | | 0.1638 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687824.0 ave 687824 max 687824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687824 Ave neighs/atom = 85.978000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.036381701274, Press = 3.33397028878285 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58392.054 -58392.054 -58673.665 -58673.665 272.36425 272.36425 45269.479 45269.479 -1015.7487 -1015.7487 10000 -58393.887 -58393.887 -58676.444 -58676.444 273.27827 273.27827 45267.024 45267.024 -961.14128 -961.14128 Loop time of 191.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.452 ns/day, 53.142 hours/ns, 5.227 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.26 | 189.26 | 189.26 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27746 | 0.27746 | 0.27746 | 0.0 | 0.15 Output | 0.00027306 | 0.00027306 | 0.00027306 | 0.0 | 0.00 Modify | 1.592 | 1.592 | 1.592 | 0.0 | 0.83 Other | | 0.1828 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687838.0 ave 687838 max 687838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687838 Ave neighs/atom = 85.979750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.126669709612, Press = -0.273047902489582 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58393.887 -58393.887 -58676.444 -58676.444 273.27827 273.27827 45267.024 45267.024 -961.14128 -961.14128 11000 -58385.734 -58385.734 -58669.637 -58669.637 274.58094 274.58094 45266.256 45266.256 -320.35097 -320.35097 Loop time of 178.617 on 1 procs for 1000 steps with 8000 atoms Performance: 0.484 ns/day, 49.616 hours/ns, 5.599 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.72 | 176.72 | 176.72 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26514 | 0.26514 | 0.26514 | 0.0 | 0.15 Output | 0..00023456 | 0.00023456 | 0.00023456 | 0.0 | 0.00 Modify | 1.5643 | 1.5643 | 1.5643 | 0.0 | 0.84 Other | | 0.1823 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687522.0 ave 687522 max 687522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687522 Ave neighs/atom = 85.940250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.138376847129, Press = -0.373008991881709 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58258.609 -58258.609 -58606.759 -58606.759 336.71829 336.71829 45324.824 45324.824 -107.34133 -107.34133 12000 -58267.492 -58267.492 -58609.964 -58609.964 331.22611 331.22611 45353.584 45353.584 -3130.0444 -3130.0444 Loop time of 184.151 on 1 procs for 1000 steps with 8000 atoms Performance: 0.469 ns/day, 51.153 hours/ns, 5.430 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 | 182.13 | 182.13 | 182.13 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27493 | 0.27493 | 0.27493 | 0.0 | 0.15 Output | 0.00031825 | 0.00031825 | 0.00031825 | 0.0 | 0.00 Modify | 1.5636 | 1.5636 | 1.5636 | 0.0 | 0.85 Other | | 0.1809 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687506.0 ave 687506 max 687506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687506 Ave neighs/atom = 85.938250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.298366166501, Press = -16.3328203977564 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58267.492 -58267.492 -58609.964 -58609.964 331.22611 331.22611 45353.584 45353.584 -3130.0444 -3130.0444 13000 -58258.071 -58258.071 -58606.551 -58606.551 337.03694 337.03694 45282.416 45282.416 4137.2879 4137.2879 Loop time of 197.054 on 1 procs for 1000 steps with 8000 atoms Performance: 0.438 ns/day, 54.737 hours/ns, 5.075 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.92 | 194.92 | 194.92 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2839 | 0.2839 | 0.2839 | 0.0 | 0.14 Output | 0.00042071 | 0.00042071 | 0.00042071 | 0.0 | 0.00 Modify | 1.6649 | 1.6649 | 1.6649 | 0.0 | 0.84 Other | | 0.1888 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687466.0 ave 687466 max 687466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687466 Ave neighs/atom = 85.933250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437478479437, Press = -3.20932215872328 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58258.071 -58258.071 -58606.551 -58606.551 337.03694 337.03694 45282.416 45282.416 4137.2879 4137.2879 14000 -58260.823 -58260.823 -58608.552 -58608.552 336.3107 336.3107 45341.781 45341.781 -1798.6559 -1798.6559 Loop time of 189.509 on 1 procs for 1000 steps with 8000 atoms Performance: 0.456 ns/day, 52.641 hours/ns, 5.277 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.48 | 187.48 | 187.48 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27502 | 0.27502 | 0.27502 | 0.0 | 0.15 Output | 0.00023233 | 0.00023233 | 0.00023233 | 0.0 | 0.00 Modify | 1.5734 | 1.5734 | 1.5734 | 0.0 | 0.83 Other | | 0.1815 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687482.0 ave 687482 max 687482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687482 Ave neighs/atom = 85.935250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416930413258, Press = -0.125097070206333 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58260.823 -58260.823 -58608.552 -58608.552 336.3107 336.3107 45341.781 45341.781 -1798.6559 -1798.6559 15000 -58273.979 -58356.709 -58655.565 -58655.565 289.04256 289.04256 45262.517 45262.517 1324.1386 1324.1386 Loop time of 188.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.458 ns/day, 52.392 hours/ns, 5.302 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.57 | 186.57 | 186.57 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27524 | 0.27524 | 0.27524 | 0.0 | 0.15 Output | 0.00053592 | 0.00053592 | 0.00053592 | 0.0 | 0.00 Modify | 1.5805 | 1.5805 | 1.5805 | 0.0 | 0.84 Other | | 0.1823 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687772.0 ave 687772 max 687772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687772 Ave neighs/atom = 85.971500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.173794702944, Press = 3.01820874336706 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58356.709 -58356.709 -58655.565 -58655.565 289.04256 289.04256 45262.517 45262.517 1324.1386 1324.1386 16000 -58346.162 -58346.162 -58649.451 -58649.451 293.33 293.33 45260.494 45260.494 2225.0953 2225.0953 Loop time of 175.655 on 1 procs for 1000 steps with 8000 atoms Performance: 0.492 ns/day, 48.793 hours/ns, 5.693 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 | 173.79 | 173.79 | 173.79 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25875 | 0.25875 | 0.25875 | 0.0 | 0.15 Output | 0.00027701 | 0.00027701 | 0.00027701 | 0.0 | 0.00 Modify | 1.4297 | 1.4297 | 1.4297 | 0.0 | 0.81 Other | | 0.1719 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687764.0 ave 687764 max 687764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687764 Ave neighs/atom = 85.970500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.081448857286, Press = -2.45376286025186 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58346.162 -58346.162 -58649.451 -58649.451 293.33 293.33 45260.494 45260.494 2225.0953 2225.0953 17000 -58351.121 -58351.121 -58653.385 -58653.385 292.33835 292.33835 45274.351 45274.351 452.78078 452.78078 Loop time of 197.071 on 1 procs for 1000 steps with 8000 atoms Performance: 0.438 ns/day, 54.742 hours/ns, 5.074 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 | 194.91 | 194.91 | 194.91 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28443 | 0.28443 | 0.28443 | 0.0 | 0.14 Output | 0.00027303 | 0.00027303 | 0.00027303 | 0.0 | 0.00 Modify | 1.6879 | 1.6879 | 1.6879 | 0.0 | 0.86 Other | | 0.1927 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687764.0 ave 687764 max 687764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687764 Ave neighs/atom = 85.970500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.093026137042, Press = -5.43498124267146 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58351.121 -58351.121 -58653.385 -58653.385 292.33835 292.33835 45274.351 45274.351 452.78078 452.78078 18000 -58347.163 -58347.163 -58653.146 -58653.146 295.93551 295.93551 45294.071 45294.071 -1344.0268 -1344.0268 Loop time of 196.326 on 1 procs for 1000 steps with 8000 atoms Performance: 0.440 ns/day, 54.535 hours/ns, 5.094 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.21 | 194.21 | 194.21 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28254 | 0.28254 | 0.28254 | 0.0 | 0.14 Output | 0.00030489 | 0.00030489 | 0.00030489 | 0.0 | 0.00 Modify | 1.6498 | 1.6498 | 1.6498 | 0.0 | 0.84 Other | | 0.1878 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687720.0 ave 687720 max 687720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687720 Ave neighs/atom = 85.965000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.207422551822, Press = -4.66019955273703 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58387.008 -58387.008 -58672.578 -58672.578 276.19227 276.19227 45247.73 45247.73 1311.4811 1311.4811 19000 -58391.356 -58391.356 -58677.231 -58677.231 276.48713 276.48713 45254.125 45254.125 379.23899 379.23899 Loop time of 197.376 on 1 procs for 1000 steps with 8000 atoms Performance: 0.438 ns/day, 54.827 hours/ns, 5.066 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.24 | 195.24 | 195.24 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2867 | 0.2867 | 0.2867 | 0.0 | 0.15 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 1.6589 | 1.6589 | 1.6589 | 0.0 | 0.84 Other | | 0.1901 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687808.0 ave 687808 max 687808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687808 Ave neighs/atom = 85.976000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.257911647972, Press = 5.78578904343841 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58391.356 -58391.356 -58677.231 -58677.231 276.48713 276.48713 45254.125 45254.125 379.23899 379.23899 20000 -58388.728 -58388.728 -58677.419 -58677.419 279.21106 279.21106 45267.054 45267.054 -867.25262 -867.25262 Loop time of 197.626 on 1 procs for 1000 steps with 8000 atoms Performance: 0.437 ns/day, 54.896 hours/ns, 5.060 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.45 | 195.45 | 195.45 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28854 | 0.28854 | 0.28854 | 0.0 | 0.15 Output | 0.00023671 | 0.00023671 | 0.00023671 | 0.0 | 0.00 Modify | 1.6946 | 1.6946 | 1.6946 | 0.0 | 0.86 Other | | 0.1906 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687850.0 ave 687850 max 687850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687850 Ave neighs/atom = 85.981250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191432870149, Press = 6.26751845429925 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58388.728 -58388.728 -58677.419 -58677.419 279.21106 279.21106 45267.054 45267.054 -867.25262 -867.25262 21000 -58394.002 -58394.002 -58674.067 -58674.067 270.86836 270.86836 45277.098 45277.098 -1769.1826 -1769.1826 Loop time of 197.915 on 1 procs for 1000 steps with 8000 atoms Performance: 0.437 ns/day, 54.976 hours/ns, 5.053 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.78 | 195.78 | 195.78 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28736 | 0.28736 | 0.28736 | 0.0 | 0.15 Output | 0.00030397 | 0.00030397 | 0.00030397 | 0.0 | 0.00 Modify | 1.6613 | 1.6613 | 1.6613 | 0.0 | 0.84 Other | | 0.1899 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687814.0 ave 687814 max 687814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687814 Ave neighs/atom = 85.976750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.151563207336, Press = 5.02512206235754 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58394.002 -58394.002 -58674.067 -58674.067 270.86836 270.86836 45277.098 45277.098 -1769.1826 -1769.1826 22000 -58389.406 -58389.406 -58670.656 -58670.656 272.01467 272.01467 45279.683 45279.683 -1843.4342 -1843.4342 Loop time of 197.099 on 1 procs for 1000 steps with 8000 atoms Performance: 0.438 ns/day, 54.750 hours/ns, 5.074 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.97 | 194.97 | 194.97 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28675 | 0.28675 | 0.28675 | 0.0 | 0.15 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 1.656 | 1.656 | 1.656 | 0.0 | 0.84 Other | | 0.1901 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687822.0 ave 687822 max 687822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687822 Ave neighs/atom = 85.977750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.13959991939, Press = 2.81005471239787 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58389.406 -58389.406 -58670.656 -58670.656 272.01467 272.01467 45279.683 45279.683 -1843.4342 -1843.4342 23000 -58394.677 -58394.677 -58675.769 -58675.769 271.86191 271.86191 45272.541 45272.541 -1465.105 -1465.105 Loop time of 171.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.503 ns/day, 47.694 hours/ns, 5.824 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.89 | 169.89 | 169.89 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25866 | 0.25866 | 0.25866 | 0.0 | 0.15 Output | 0.000237 | 0.000237 | 0.000237 | 0.0 | 0.00 Modify | 1.3807 | 1.3807 | 1.3807 | 0.0 | 0.80 Other | | 0.1657 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687800.0 ave 687800 max 687800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687800 Ave neighs/atom = 85.975000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18810757189, Press = 1.46581349743783 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58394.677 -58394.677 -58675.769 -58675.769 271.86191 271.86191 45272.541 45272.541 -1465.105 -1465.105 24000 -58390.151 -58390.151 -58676.69 -58676.69 277.12943 277.12943 45270.633 45270.633 -1119.9835 -1119.9835 Loop time of 186.119 on 1 procs for 1000 steps with 8000 atoms Performance: 0.464 ns/day, 51.700 hours/ns, 5.373 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.09 | 184.09 | 184.09 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27634 | 0.27634 | 0.27634 | 0.0 | 0.15 Output | 0.00022868 | 0.00022868 | 0.00022868 | 0.0 | 0.00 Modify | 1.5737 | 1.5737 | 1.5737 | 0.0 | 0.85 Other | | 0.1824 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687832.0 ave 687832 max 687832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687832 Ave neighs/atom = 85.979000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.178590893662, Press = 1.14891142982799 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58390.151 -58390.151 -58676.69 -58676.69 277.12943 277.12943 45270.633 45270.633 -1119.9835 -1119.9835 25000 -58391.104 -58391.104 -58674.684 -58674.684 274.26829 274.26829 45267.443 45267.443 -763.36042 -763.36042 Loop time of 194.983 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.162 hours/ns, 5.129 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 | 192.88 | 192.88 | 192.88 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28194 | 0.28194 | 0.28194 | 0.0 | 0.14 Output | 0.00023486 | 0.00023486 | 0.00023486 | 0.0 | 0.00 Modify | 1.6277 | 1.6277 | 1.6277 | 0.0 | 0.83 Other | | 0.1883 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687820.0 ave 687820 max 687820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687820 Ave neighs/atom = 85.977500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.175650893041, Press = 0.896874861941907 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58391.104 -58391.104 -58674.684 -58674.684 274.26829 274.26829 45267.443 45267.443 -763.36042 -763.36042 26000 -58386.661 -58386.661 -58669.699 -58669.699 273.7431 273.7431 45265.375 45265.375 -218.98095 -218.98095 Loop time of 190.721 on 1 procs for 1000 steps with 8000 atoms Performance: 0.453 ns/day, 52.978 hours/ns, 5.243 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.61 | 188.61 | 188.61 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28319 | 0.28319 | 0.28319 | 0.0 | 0.15 Output | 0.00023114 | 0.00023114 | 0.00023114 | 0.0 | 0.00 Modify | 1.64 | 1.64 | 1.64 | 0.0 | 0.86 Other | | 0.1869 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687806.0 ave 687806 max 687806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687806 Ave neighs/atom = 85.975750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.166295799697, Press = 0.748953489197585 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58386.661 -58386.661 -58669.699 -58669.699 273.7431 273.7431 45265.375 45265.375 -218.98095 -218.98095 27000 -58388.109 -58388.109 -58671.561 -58671.561 274.14399 274.14399 45259.203 45259.203 192.37547 192.37547 Loop time of 171.986 on 1 procs for 1000 steps with 8000 atoms Performance: 0.502 ns/day, 47.774 hours/ns, 5.814 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.16 | 170.16 | 170.16 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25773 | 0.25773 | 0.25773 | 0.0 | 0.15 Output | 0.00022589 | 0.00022589 | 0.00022589 | 0.0 | 0.00 Modify | 1.3998 | 1.3998 | 1.3998 | 0.0 | 0.81 Other | | 0.1674 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687822.0 ave 687822 max 687822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687822 Ave neighs/atom = 85.977750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.175061497158, Press = 0.933430062155609 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58388.109 -58388.109 -58671.561 -58671.561 274.14399 274.14399 45259.203 45259.203 192.37547 192.37547 28000 -58386.542 -58386.542 -58673.423 -58673.423 277.46075 277.46075 45257.39 45257.39 283.17517 283.17517 Loop time of 165.958 on 1 procs for 1000 steps with 8000 atoms Performance: 0.521 ns/day, 46.099 hours/ns, 6.026 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.21 | 164.21 | 164.21 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25183 | 0.25183 | 0.25183 | 0.0 | 0.15 Output | 0.00022712 | 0.00022712 | 0.00022712 | 0.0 | 0.00 Modify | 1.3354 | 1.3354 | 1.3354 | 0.0 | 0.80 Other | | 0.1615 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687798.0 ave 687798 max 687798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687798 Ave neighs/atom = 85.974750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20357686951, Press = 0.848640681179296 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58386.542 -58386.542 -58673.423 -58673.423 277.46075 277.46075 45257.39 45257.39 283.17517 283.17517 29000 -58397.164 -58397.164 -58679.382 -58679.382 272.95079 272.95079 45245.542 45245.542 920.21279 920.21279 Loop time of 187.732 on 1 procs for 1000 steps with 8000 atoms Performance: 0.460 ns/day, 52.148 hours/ns, 5.327 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.7 | 185.7 | 185.7 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28038 | 0.28038 | 0.28038 | 0.0 | 0.15 Output | 0.00022642 | 0.00022642 | 0.00022642 | 0.0 | 0.00 Modify | 1.5689 | 1.5689 | 1.5689 | 0.0 | 0.84 Other | | 0.1806 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687840.0 ave 687840 max 687840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687840 Ave neighs/atom = 85.980000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.184323390238, Press = 0.999610545382434 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58397.164 -58397.164 -58679.382 -58679.382 272.95079 272.95079 45245.542 45245.542 920.21279 920.21279 30000 -58390.532 -58390.532 -58672.813 -58672.813 273.01106 273.01106 45234.836 45234.836 2450.5896 2450.5896 Loop time of 164.302 on 1 procs for 1000 steps with 8000 atoms Performance: 0.526 ns/day, 45.639 hours/ns, 6.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.57 | 162.57 | 162.57 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24749 | 0.24749 | 0.24749 | 0.0 | 0.15 Output | 0.00022752 | 0.00022752 | 0.00022752 | 0.0 | 0.00 Modify | 1.3198 | 1.3198 | 1.3198 | 0.0 | 0.80 Other | | 0.1606 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687856.0 ave 687856 max 687856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687856 Ave neighs/atom = 85.982000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.149542266931, Press = 1.6888202978897 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58390.532 -58390.532 -58672.813 -58672.813 273.01106 273.01106 45234.836 45234.836 2450.5896 2450.5896 31000 -58387.823 -58387.823 -58670.63 -58670.63 273.52084 273.52084 45235.291 45235.291 2566.6292 2566.6292 Loop time of 177.645 on 1 procs for 1000 steps with 8000 atoms Performance: 0.486 ns/day, 49.346 hours/ns, 5.629 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 | 175.75 | 175.75 | 175.75 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26879 | 0.26879 | 0.26879 | 0.0 | 0.15 Output | 0.00023193 | 0.00023193 | 0.00023193 | 0.0 | 0.00 Modify | 1.4542 | 1.4542 | 1.4542 | 0.0 | 0.82 Other | | 0.1708 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687808.0 ave 687808 max 687808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687808 Ave neighs/atom = 85.976000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.146953708913, Press = 2.91416292963801 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58387.823 -58387.823 -58670.63 -58670.63 273.52084 273.52084 45235.291 45235.291 2566.6292 2566.6292 32000 -58392.093 -58392.093 -58674.51 -58674.51 273.14319 273.14319 45242.25 45242.25 1609.278 1609.278 Loop time of 164.276 on 1 procs for 1000 steps with 8000 atoms Performance: 0.526 ns/day, 45.632 hours/ns, 6.087 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.55 | 162.55 | 162.55 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24731 | 0.24731 | 0.24731 | 0.0 | 0.15 Output | 0.0002278 | 0.0002278 | 0.0002278 | 0.0 | 0.00 Modify | 1.3198 | 1.3198 | 1.3198 | 0.0 | 0.80 Other | | 0.1604 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687812.0 ave 687812 max 687812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687812 Ave neighs/atom = 85.976500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.162486422941, Press = 3.3700267809161 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58392.093 -58392.093 -58674.51 -58674.51 273.14319 273.14319 45242.25 45242.25 1609.278 1609.278 33000 -58377.172 -58377.172 -58666.397 -58666.397 279.72788 279.72788 45262.48 45262.48 449.87745 449.87745 Loop time of 182.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.475 ns/day, 50.572 hours/ns, 5.493 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 | 179.98 | 179.98 | 179.98 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28046 | 0.28046 | 0.28046 | 0.0 | 0.15 Output | 0.00031142 | 0.00031142 | 0.00031142 | 0.0 | 0.00 Modify | 1.6204 | 1.6204 | 1.6204 | 0.0 | 0.89 Other | | 0.1831 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687854.0 ave 687854 max 687854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687854 Ave neighs/atom = 85.981750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199422643822, Press = 2.3411739059394 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58377.172 -58377.172 -58666.397 -58666.397 279.72788 279.72788 45262.48 45262.48 449.87745 449.87745 34000 -58391.128 -58391.128 -58671.516 -58671.516 271.18035 271.18035 45261.04 45261.04 -33.350048 -33.350048 Loop time of 197.841 on 1 procs for 1000 steps with 8000 atoms Performance: 0.437 ns/day, 54.956 hours/ns, 5.055 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 | 195.62 | 195.62 | 195.62 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29889 | 0.29889 | 0.29889 | 0.0 | 0.15 Output | 0.00030434 | 0.00030434 | 0.00030434 | 0.0 | 0.00 Modify | 1.7299 | 1.7299 | 1.7299 | 0.0 | 0.87 Other | | 0.1901 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687840.0 ave 687840 max 687840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687840 Ave neighs/atom = 85.980000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.237362199658, Press = 1.52900034476833 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58391.128 -58391.128 -58671.516 -58671.516 271.18035 271.18035 45261.04 45261.04 -33.350048 -33.350048 35000 -58387.936 -58387.936 -58673.837 -58673.837 276.51326 276.51326 45265.799 45265.799 -510.54037 -510.54037 Loop time of 188.799 on 1 procs for 1000 steps with 8000 atoms Performance: 0.458 ns/day, 52.444 hours/ns, 5.297 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.75 | 186.75 | 186.75 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28224 | 0.28224 | 0.28224 | 0.0 | 0.15 Output | 0.00022485 | 0.00022485 | 0.00022485 | 0.0 | 0.00 Modify | 1.5806 | 1.5806 | 1.5806 | 0.0 | 0.84 Other | | 0.1806 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687812.0 ave 687812 max 687812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687812 Ave neighs/atom = 85.976500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.231640670699, Press = 1.24435963746108 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58387.936 -58387.936 -58673.837 -58673.837 276.51326 276.51326 45265.799 45265.799 -510.54037 -510.54037 36000 -58393.528 -58393.528 -58676.126 -58676.126 273.31783 273.31783 45266.515 45266.515 -826.93794 -826.93794 Loop time of 181.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.475 ns/day, 50.503 hours/ns, 5.500 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 | 179.81 | 179.81 | 179.81 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27607 | 0.27607 | 0.27607 | 0.0 | 0.15 Output | 0.00036334 | 0.00036334 | 0.00036334 | 0.0 | 0.00 Modify | 1.5426 | 1.5426 | 1.5426 | 0.0 | 0.85 Other | | 0.1806 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687850.0 ave 687850 max 687850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687850 Ave neighs/atom = 85.981250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221557916092, Press = 1.29534904365161 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58393.528 -58393.528 -58676.126 -58676.126 273.31783 273.31783 45266.515 45266.515 -826.93794 -826.93794 37000 -58384.623 -58384.623 -58668.422 -58668.422 274.48038 274.48038 45296.431 45296.431 -3130.161 -3130.161 Loop time of 184.411 on 1 procs for 1000 steps with 8000 atoms Performance: 0.469 ns/day, 51.225 hours/ns, 5.423 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.41 | 182.41 | 182.41 | 0.0 | 98.92 Neigh | 0 | 0 | 0 0 | 0 | 0.0 | 0.00 Comm | 0.2869 | 0.2869 | 0.2869 | 0.0 | 0.15 Output | 0.00028476 | 0.00028476 | 0.00028476 | 0.0 | 0.00 Modify | 1.6629 | 1.6629 | 1.6629 | 0.0 | 0.85 Other | | 0.1859 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687896.0 ave 687896 max 687896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687896 Ave neighs/atom = 85.987000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.44581534411, Press = 2.47181213652181 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58426.922 -58426.922 -58691.968 -58691.968 256.34211 256.34211 45255.616 45255.616 -1336.5093 -1336.5093 38000 -58430.73 -58430.73 -58692.76 -58692.76 253.4252 253.4252 45254.334 45254.334 -1297.5224 -1297.5224 Loop time of 166.287 on 1 procs for 1000 steps with 8000 atoms Performance: 0.520 ns/day, 46.191 hours/ns, 6.014 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.51 | 164.51 | 164.51 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25777 | 0.25777 | 0.25777 | 0.0 | 0.16 Output | 0.00023507 | 0.00023507 | 0.00023507 | 0.0 | 0.00 Modify | 1.3519 | 1.3519 | 1.3519 | 0.0 | 0.81 Other | | 0.1628 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687916.0 ave 687916 max 687916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687916 Ave neighs/atom = 85.989500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.435624726233, Press = -0.629735062487413 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58430.73 -58430.73 -58692.76 -58692.76 253.4252 253.4252 45254.334 45254.334 -1297.5224 -1297.5224 39000 -58434.976 -58434.976 -58694.374 -58694.374 250.88012 250.88012 45213.217 45213.217 2516.3618 2516.3618 Loop time of 166.636 on 1 procs for 1000 steps with 8000 atoms Performance: 0.518 ns/day, 46.288 hours/ns, 6.001 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.86 | 164.86 | 164.86 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2597 | 0.2597 | 0.2597 | 0.0 | 0.16 Output | 0.00023586 | 0.00023586 | 0.00023586 | 0.0 | 0.00 Modify | 1.358 | 1.358 | 1.358 | 0.0 | 0.81 Other | | 0.1624 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687866.0 ave 687866 max 687866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687866 Ave neighs/atom = 85.983250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.450219371937, Press = 0.891950751676392 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.920 | 8.920 | 8.920 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58434.976 -58434.976 -58694.374 -58694.374 250.88012 250.88012 45213.217 45213.217 2516.3618 2516.3618 40000 -58427.918 -58427.918 -58690.197 -58690.197 253.66718 253.66718 45250.649 45250.649 -741.29506 -741.29506 Loop time of 165.024 on 1 procs for 1000 steps with 8000 atoms Performance: 0.524 ns/day, 45.840 hours/ns, 6.060 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 | 163.28 | 163.28 | 163.28 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24948 | 0.24948 | 0.24948 | 0.0 | 0.15 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 1.3328 | 1.3328 | 1.3328 | 0.0 | 0.81 Other | | 0.162 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687900.0 ave 687900 max 687900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687900 Ave neighs/atom = 85.987500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.459901639987, Press = 2.0839591840292 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58427.918 -58427.918 -58690.197 -58690.197 253.66718 253.66718 45250.649 45250.649 -741.29506 -741.29506 41000 -58432.968 -58432.968 -58692.55 -58692.55 251.05829 251.05829 45251.557 45251.557 -1130.8796 -1130.8796 Loop time of 164.156 on 1 procs for 1000 steps with 8000 atoms Performance: 0.526 ns/day, 45.599 hours/ns, 6.092 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.43 | 162.43 | 162.43 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24473 | 0.24473 | 0.24473 | 0.0 | 0.15 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 1.324 | 1.324 | 1.324 | 0.0 | 0.81 Other | | 0.1608 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687884.0 ave 687884 max 687884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687884 Ave neighs/atom = 85.985500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.480808532138, Press = -0.49190592165566 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58432.968 -58432.968 -58692.55 -58692.55 251.05829 251.05829 45251.557 45251.557 -1130.8796 -1130.8796 42000 -58427.288 -58427.288 -58693.839 -58693.839 257.79813 257.79813 45211.652 45211.652 2794.1126 2794.1126 Loop time of 164.143 on 1 procs for 1000 steps with 8000 atoms Performance: 0.526 ns/day, 45.595 hours/ns, 6.092 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.41 | 162.41 | 162.41 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24756 | 0.24756 | 0.24756 | 0.0 | 0.15 Output | 0.00022986 | 0.00022986 | 0.00022986 | 0.0 | 0.00 Modify | 1.3258 | 1.3258 | 1.3258 | 0.0 | 0.81 Other | | 0.1613 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687894.0 ave 687894 max 687894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687894 Ave neighs/atom = 85.986750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.483948392093, Press = 0.899596077708687 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58427.288 -58427.288 -58693.839 -58693.839 257.79813 257.79813 45211.652 45211.652 2794.1126 2794.1126 43000 -58433.892 -58433.892 -58700.039 -58700.039 257.40819 257.40819 45257.544 45257.544 -1999.2611 -1999.2611 Loop time of 163.961 on 1 procs for 1000 steps with 8000 atoms Performance: 0.527 ns/day, 45.545 hours/ns, 6.099 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.23 | 162.23 | 162.23 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24507 | 0.24507 | 0.24507 | 0.0 | 0.15 Output | 0.00022953 | 0.00022953 | 0.00022953 | 0.0 | 0.00 Modify | 1.3219 | 1.3219 | 1.3219 | 0.0 | 0.81 Other | | 0.1615 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687906.0 ave 687906 max 687906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687906 Ave neighs/atom = 85.988250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.494135768791, Press = 2.2804137997035 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58433.892 -58433.892 -58700.039 -58700.039 257.40819 257.40819 45257.544 45257.544 -1999.2611 -1999.2611 44000 -58430.56 -58430.56 -58695.737 -58695.737 256.46977 256.46977 45254.359 45254.359 -1437.6346 -1437.6346 Loop time of 164.077 on 1 procs for 1000 steps with 8000 atoms Performance: 0.527 ns/day, 45.577 hours/ns, 6.095 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.35 | 162.35 | 162.35 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24486 | 0.24486 | 0.24486 | 0.0 | 0.15 Output | 0.00022713 | 0.00022713 | 0.00022713 | 0.0 | 0.00 Modify | 1.3229 | 1.3229 | 1.3229 | 0.0 | 0.81 Other | | 0.1608 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687890.0 ave 687890 max 687890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687890 Ave neighs/atom = 85.986250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.475494074486, Press = -0.546086470563107 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58430.56 -58430.56 -58695.737 -58695.737 256.46977 256.46977 45254.359 45254.359 -1437.6346 -1437.6346 45000 -58435.975 -58435.975 -58696.502 -58696.502 251.97232 251.97232 45225.048 45225.048 1268.3169 1268.3169 Loop time of 164.097 on 1 procs for 1000 steps with 8000 atoms Performance: 0.527 ns/day, 45.582 hours/ns, 6.094 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.36 | 162.36 | 162.36 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24628 | 0.24628 | 0.24628 | 0.0 | 0.15 Output | 0.00027816 | 0.00027816 | 0.00027816 | 0.0 | 0.00 Modify | 1.3278 | 1.3278 | 1.3278 | 0.0 | 0.81 Other | | 0.1611 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687912.0 ave 687912 max 687912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687912 Ave neighs/atom = 85.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.441466089225, Press = 0.786905227878543 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58435.975 -58435.975 -58696.502 -58696.502 251.97232 251.97232 45225.048 45225.048 1268.3169 1268.3169 46000 -58430.163 -58430.163 -58695.3 -58695.3 256.43067 256.43067 45247.487 45247.487 -737.38135 -737.38135 Loop time of 164.087 on 1 procs for 1000 steps with 8000 atoms Performance: 0.527 ns/day, 45.580 hours/ns, 6.094 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.36 | 162.36 | 162.36 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24203 | 0.24203 | 0.24203 | 0.0 | 0.15 Output | 0.00022921 | 0.00022921 | 0.00022921 | 0.0 | 0.00 Modify | 1.3218 | 1.3218 | 1.3218 | 0.0 | 0.81 Other | | 0.162 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687898.0 ave 687898 max 687898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687898 Ave neighs/atom = 85.987250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.434167379693, Press = 1.02051315814132 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58430.163 -58430.163 -58695.3 -58695.3 256.43067 256.43067 45247.487 45247.487 -737.38135 -737.38135 47000 -58434.816 -58434.816 -58695.8 -58695.8 252.41398 252.41398 45240.692 45240.692 -155.51956 -155.51956 Loop time of 164.092 on 1 procs for 1000 steps with 8000 atoms Performance: 0.527 ns/day, 45.581 hours/ns, 6.094 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.36 | 162.36 | 162.36 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24527 | 0.24527 | 0.24527 | 0.0 | 0.15 Output | 0.00027985 | 0.00027985 | 0.00027985 | 0.0 | 0.00 Modify | 1.321 | 1.321 | 1.321 | 0.0 | 0.81 Other | | 0.1605 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687872.0 ave 687872 max 687872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687872 Ave neighs/atom = 85.984000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.439211772818, Press = 0.198992573446491 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58434.816 -58434.816 -58695.8 -58695.8 252.41398 252.41398 45240.692 45240.692 -155.51956 -155.51956 48000 -58434.923 -58434.923 -58694.797 -58694.797 251.34061 251.34061 45222.702 45222.702 1567.6676 1567.6676 Loop time of 164.162 on 1 procs for 1000 steps with 8000 atoms Performance: 0.526 ns/day, 45.601 hours/ns, 6.092 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.43 | 162.43 | 162.43 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24681 | 0.24681 | 0.24681 | 0.0 | 0.15 Output | 0.00022701 | 0.00022701 | 0.00022701 | 0.0 | 0.00 Modify | 1.3232 | 1.3232 | 1.3232 | 0.0 | 0.81 Other | | 0.1615 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687896.0 ave 687896 max 687896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687896 Ave neighs/atom = 85.987000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.450397337225, Press = 1.02661259997613 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58434.923 -58434.923 -58694.797 -58694.797 251.34061 251.34061 45222.702 45222.702 1567.6676 1567.6676 49000 -58435.737 -58435.737 -58692.713 -58692.713 248.53796 248.53796 45266.578 45266.578 -2639.425 -2639.425 Loop time of 164.043 on 1 procs for 1000 steps with 8000 atoms Performance: 0.527 ns/day, 45.567 hours/ns, 6.096 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.32 | 162.32 | 162.32 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24574 | 0.24574 | 0.24574 | 0.0 | 0.15 Output | 0.00028519 | 0.00028519 | 0.00028519 | 0.0 | 0.00 Modify | 1.3205 | 1.3205 | 1.3205 | 0.0 | 0.80 Other | | 0.1603 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687894.0 ave 687894 max 687894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687894 Ave neighs/atom = 85.986750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.422424330282, Press = 1.47786414545835 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58435.737 -58435.737 -58692.713 -58692.713 248.53796 248.53796 45266.578 45266.578 -2639.425 -2639.425 50000 -58436.311 -58436.311 -58697.438 -58697.438 252.55237 252.55237 45238.45 45238.45 -170.67108 -170.67108 Loop time of 164.103 on 1 procs for 1000 steps with 8000 atoms Performance: 0.526 ns/day, 45.584 hours/ns, 6.094 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.38 | 162.38 | 162.38 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24393 | 0.24393 | 0.24393 | 0.0 | 0.15 Output | 0.00023182 | 0.00023182 | 0.00023182 | 0.0 | 0.00 Modify | 1.3229 | 1.3229 | 1.3229 | 0.0 | 0.81 Other | | 0.1597 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687858.0 ave 687858 max 687858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687858 Ave neighs/atom = 85.982250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.406440356027, Press = -1.23817996577591 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58436.311 -58436.311 -58697.438 -58697.438 252.55237 252.55237 45238.45 45238.45 -170.67108 -170.67108 51000 -58430.896 -58430.896 -58695.112 -58695.112 255.53975 255.53975 45217.803 45217.803 2123.214 2123.214 Loop time of 164.107 on 1 procs for 1000 steps with 8000 atoms Performance: 0.526 ns/day, 45.585 hours/ns, 6.094 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.38 | 162.38 | 162.38 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24558 | 0.24558 | 0.24558 | 0.0 | 0.15 Output | 0.00028585 | 0.00028585 | 0.00028585 | 0.0 | 0.00 Modify | 1.3227 | 1.3227 | 1.3227 | 0.0 | 0.81 Other | | 0.1615 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687876.0 ave 687876 max 687876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687876 Ave neighs/atom = 85.984500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.390117174002, Press = 1.27537982321213 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58430.896 -58430.896 -58695.112 -58695.112 255.53975 255.53975 45217.803 45217.803 2123.214 2123.214 52000 -58433.285 -58433.285 -58693.456 -58693.456 251.62753 251.62753 45252.51 45252.51 -1231.542 -1231.542 Loop time of 164.125 on 1 procs for 1000 steps with 8000 atoms Performance: 0.526 ns/day, 45.590 hours/ns, 6.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.39 | 162.39 | 162.39 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24406 | 0.24406 | 0.24406 | 0.0 | 0.15 Output | 0.00023122 | 0.00023122 | 0.00023122 | 0.0 | 0.00 Modify | 1.3241 | 1.3241 | 1.3241 | 0.0 | 0.81 Other | | 0.1622 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687912.0 ave 687912 max 687912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687912 Ave neighs/atom = 85.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.404205827892, Press = 0.758577942384408 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58433.285 -58433.285 -58693.456 -58693.456 251.62753 251.62753 45252.51 45252.51 -1231.542 -1231.542 53000 -58424.003 -58424.003 -58687.933 -58687.933 255.26318 255.26318 45242.26 45242.26 230.65903 230.65903 Loop time of 164.133 on 1 procs for 1000 steps with 8000 atoms Performance: 0.526 ns/day, 45.593 hours/ns, 6.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.4 | 162.4 | 162.4 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.245 | 0.245 | 0.245 | 0.0 | 0.15 Output | 0.00022834 | 0.00022834 | 0.00022834 | 0.0 | 0.00 Modify | 1.3229 | 1.3229 | 1.3229 | 0.0 | 0.81 Other | | 0.1614 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687892.0 ave 687892 max 687892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687892 Ave neighs/atom = 85.986500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.406953158966, Press = 0.101680227747921 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58424.003 -58424.003 -58687.933 -58687.933 255.26318 255.26318 45242.26 45242.26 230.65903 230.65903 54000 -58434.607 -58434.607 -58695.25 -58695.25 252.08434 252.08434 45227.942 45227.942 1023.4186 1023.4186 Loop time of 164.036 on 1 procs for 1000 steps with 8000 atoms Performance: 0.527 ns/day, 45.565 hours/ns, 6.096 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.31 | 162.31 | 162.31 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24544 | 0.24544 | 0.24544 | 0.0 | 0.15 Output | 0.00028175 | 0.00028175 | 0.00028175 | 0.0 | 0.00 Modify | 1.3223 | 1.3223 | 1.3223 | 0.0 | 0.81 Other | | 0.1614 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687862.0 ave 687862 max 687862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687862 Ave neighs/atom = 85.982750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.422298128003, Press = 1.03348472365928 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58434.607 -58434.607 -58695.25 -58695.25 252.08434 252.08434 45227.942 45227.942 1023.4186 1023.4186 55000 -58428.943 -58428.943 -58692.933 -58692.933 255.32155 255.32155 45260.448 45260.448 -1866.1292 -1866.1292 Loop time of 164.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.527 ns/day, 45.572 hours/ns, 6.095 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.33 | 162.33 | 162.33 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24432 | 0.24432 | 0.24432 | 0.0 | 0.15 Output | 0.00022737 | 0.00022737 | 0.00022737 | 0.0 | 0.00 Modify | 1.3232 | 1.3232 | 1.3232 | 0.0 | 0.81 Other | | 0.1627 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687904.0 ave 687904 max 687904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687904 Ave neighs/atom = 85.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.431034628012, Press = 0.617375125691853 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58428.943 -58428.943 -58692.933 -58692.933 255.32155 255.32155 45260.448 45260.448 -1866.1292 -1866.1292 56000 -58433.831 -58433.831 -58692.269 -58692.269 249.95213 249.95213 45229.305 45229.305 1116.1523 1116.1523 Loop time of 164.082 on 1 procs for 1000 steps with 8000 atoms Performance: 0.527 ns/day, 45.578 hours/ns, 6.095 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.35 | 162.35 | 162.35 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24551 | 0.24551 | 0.24551 | 0.0 | 0.15 Output | 0.00022851 | 0.00022851 | 0.00022851 | 0.0 | 0.00 Modify | 1.3247 | 1.3247 | 1.3247 | 0.0 | 0.81 Other | | 0.1626 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687898.0 ave 687898 max 687898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687898 Ave neighs/atom = 85.987250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.429251890555, Press = -0.435980409468697 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58433.831 -58433.831 -58692.269 -58692.269 249.95213 249.95213 45229.305 45229.305 1116.1523 1116.1523 57000 -58431.101 -58431.101 -58694.058 -58694.058 254.32208 254.32208 45219.082 45219.082 2070.6302 2070.6302 Loop time of 164.041 on 1 procs for 1000 steps with 8000 atoms Performance: 0.527 ns/day, 45.567 hours/ns, 6.096 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.31 | 162.31 | 162.31 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24447 | 0.24447 | 0.24447 | 0.0 | 0.15 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 1.3227 | 1.3227 | 1.3227 | 0.0 | 0.81 Other | | 0.1612 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687896.0 ave 687896 max 687896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687896 Ave neighs/atom = 85.987000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.436464733773, Press = 1.91792404003599 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58431.101 -58431.101 -58694.058 -58694.058 254.32208 254.32208 45219.082 45219.082 2070.6302 2070.6302 58000 -58426.801 -58426.801 -58691.318 -58691.318 255.83132 255.83132 45284.421 45284.421 -4018.7621 -4018.7621 Loop time of 165.666 on 1 procs for 1000 steps with 8000 atoms Performance: 0.522 ns/day, 46.018 hours/ns, 6.036 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.92 | 163.92 | 163.92 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24721 | 0.24721 | 0.24721 | 0.0 | 0.15 Output | 0.0002299 | 0.0002299 | 0.0002299 | 0.0 | 0.00 Modify | 1.336 | 1.336 | 1.336 | 0.0 | 0.81 Other | | 0.1632 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687900.0 ave 687900 max 687900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687900 Ave neighs/atom = 85.987500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.432297478528, Press = 0.277840138957909 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58426.801 -58426.801 -58691.318 -58691.318 255.83132 255.83132 45284.421 45284.421 -4018.7621 -4018.7621 59000 -58433.442 -58433.442 -58697.3 -58697.3 255.19364 255.19364 45229.13 45229.13 844.3627 844.3627 Loop time of 166.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.520 ns/day, 46.194 hours/ns, 6.013 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.54 | 164.54 | 164.54 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25169 | 0.25169 | 0.25169 | 0.0 | 0.15 Output | 0.00027977 | 0.00027977 | 0.00027977 | 0.0 | 0.00 Modify | 1.3454 | 1.3454 | 1.3454 | 0.0 | 0.81 Other | | 0.1637 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687854.0 ave 687854 max 687854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687854 Ave neighs/atom = 85.981750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.448735340289, Press = 0.0779645803871527 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58433.442 -58433.442 -58697.3 -58697.3 255.19364 255.19364 45229.13 45229.13 844.3627 844.3627 60000 -58428.349 -58428.349 -58690.578 -58690.578 253.61856 253.61856 45239.012 45239.012 368.76238 368.76238 Loop time of 166.006 on 1 procs for 1000 steps with 8000 atoms Performance: 0.520 ns/day, 46.113 hours/ns, 6.024 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.25 | 164.25 | 164.25 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24783 | 0.24783 | 0.24783 | 0.0 | 0.15 Output | 0.00022992 | 0.00022992 | 0.00022992 | 0.0 | 0.00 Modify | 1.3444 | 1.3444 | 1.3444 | 0.0 | 0.81 Other | | 0.1623 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687888.0 ave 687888 max 687888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687888 Ave neighs/atom = 85.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.445922453671, Press = 0.924572929694023 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58428.349 -58428.349 -58690.578 -58690.578 253.61856 253.61856 45239.012 45239.012 368.76238 368.76238 61000 -58432.885 -58432.885 -58697.304 -58697.304 255.73551 255.73551 45251.124 45251.124 -1269.6446 -1269.6446 Loop time of 166.256 on 1 procs for 1000 steps with 8000 atoms Performance: 0.520 ns/day, 46.182 hours/ns, 6.015 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.5 | 164.5 | 164.5 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24879 | 0.24879 | 0.24879 | 0.0 | 0.15 Output | 0.00027766 | 0.00027766 | 0.00027766 | 0.0 | 0.00 Modify | 1.3409 | 1.3409 | 1.3409 | 0.0 | 0.81 Other | | 0.1641 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687870.0 ave 687870 max 687870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687870 Ave neighs/atom = 85.983750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.459969993299, Press = 0.26038985579571 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58432.885 -58432.885 -58697.304 -58697.304 255.73551 255.73551 45251.124 45251.124 -1269.6446 -1269.6446 62000 -58431.462 -58431.462 -58693.804 -58693.804 253.72766 253.72766 45215.846 45215.846 2300.0171 2300.0171 Loop time of 166.609 on 1 procs for 1000 steps with 8000 atoms Performance: 0.519 ns/day, 46.280 hours/ns, 6.002 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 | 164.86 | 164.86 | 164.86 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24752 | 0.24752 | 0.24752 | 0.0 | 0.15 Output | 0.00023388 | 0.00023388 | 0.00023388 | 0.0 | 0.00 Modify | 1.3427 | 1.3427 | 1.3427 | 0.0 | 0.81 Other | | 0.1633 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687898.0 ave 687898 max 687898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687898 Ave neighs/atom = 85.987250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.447169937851, Press = 0.0642445342069383 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58431.462 -58431.462 -58693.804 -58693.804 253.72766 253.72766 45215.846 45215.846 2300.0171 2300.0171 63000 -58438.531 -58438.531 -58701.522 -58701.522 254.35571 254.35571 45234.041 45234.041 41.114321 41.114321 Loop time of 198.206 on 1 procs for 1000 steps with 8000 atoms Performance: 0.436 ns/day, 55.057 hours/ns, 5.045 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.93 | 195.93 | 195.93 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30211 | 0.30211 | 0.30211 | 0.0 | 0.15 Output | 0.00022992 | 0.00022992 | 0.00022992 | 0.0 | 0.00 Modify | 1.776 | 1.776 | 1.776 | 0.0 | 0.90 Other | | 0.1977 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687892.0 ave 687892 max 687892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687892 Ave neighs/atom = 85.986500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.427443737052, Press = 2.04145762146851 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58438.531 -58438.531 -58701.522 -58701.522 254.35571 254.35571 45234.041 45234.041 41.114321 41.114321 64000 -58430.573 -58430.573 -58691.758 -58691.758 252.60922 252.60922 45266.824 45266.824 -2474.7168 -2474.7168 Loop time of 164.318 on 1 procs for 1000 steps with 8000 atoms Performance: 0.526 ns/day, 45.644 hours/ns, 6.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.57 | 162.57 | 162.57 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24711 | 0.24711 | 0.24711 | 0.0 | 0.15 Output | 0.00023097 | 0.00023097 | 0.00023097 | 0.0 | 0.00 Modify | 1.3353 | 1.3353 | 1.3353 | 0.0 | 0.81 Other | | 0.1617 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687928.0 ave 687928 max 687928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687928 Ave neighs/atom = 85.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.416842935818, Press = -0.172390849546281 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58430.573 -58430.573 -58691.758 -58691.758 252.60922 252.60922 45266.824 45266.824 -2474.7168 -2474.7168 65000 -58438.166 -58438.166 -58698.68 -58698.68 251.95924 251.95924 45215.807 45215.807 1995.6979 1995.6979 Loop time of 185.108 on 1 procs for 1000 steps with 8000 atoms Performance: 0.467 ns/day, 51.419 hours/ns, 5.402 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 | 183.09 | 183.09 | 183.09 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27648 | 0.27648 | 0.27648 | 0.0 | 0.15 Output | 0.00034865 | 0.00034865 | 0.00034865 | 0.0 | 0.00 Modify | 1.557 | 1.557 | 1.557 | 0.0 | 0.84 Other | | 0.1798 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687868.0 ave 687868 max 687868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687868 Ave neighs/atom = 85.983500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.394259295229, Press = 0.124517136676828 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58438.166 -58438.166 -58698.68 -58698.68 251.95924 251.95924 45215.807 45215.807 1995.6979 1995.6979 66000 -58428.461 -58428.461 -58691.096 -58691.096 254.01052 254.01052 45243.216 45243.216 -144.96033 -144.96033 Loop time of 178.715 on 1 procs for 1000 steps with 8000 atoms Performance: 0.483 ns/day, 49.643 hours/ns, 5.596 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.75 | 176.75 | 176.75 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27053 | 0.27053 | 0.27053 | 0.0 | 0.15 Output | 0.00030143 | 0.00030143 | 0.00030143 | 0.0 | 0.00 Modify | 1.5127 | 1.5127 | 1.5127 | 0.0 | 0.85 Other | | 0.1774 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687924.0 ave 687924 max 687924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687924 Ave neighs/atom = 85.990500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383910422523, Press = 1.10525161117394 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etot909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -58316.004 -58316.004 -58629.841 -58629.841 303.53112 303.53112 45263.449 45263.449 3500.2968 3500.2968 67000 -58309.687 -58309.687 -58630.273 -58630.273 310.05925 310.05925 45334.258 45334.258 -3152.3944 -3152.3944 Loop time of 197.423 on 1 procs for 1000 steps with 8000 atoms Performance: 0.438 ns/day, 54.840 hours/ns, 5.065 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.25 | 195.25 | 195.25 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28968 | 0.28968 | 0.28968 | 0.0 | 0.15 Output | 0.00028262 | 0.00028262 | 0.00028262 | 0.0 | 0.00 Modify | 1.6887 | 1.6887 | 1.6887 | 0.0 | 0.86 Other | | 0.1938 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687630.0 ave 687630 max 687630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687630 Ave neighs/atom = 85.953750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.0880769392, Press = -1.97664135333035 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -58309.687 -58309.687 -58630.273 -58630.273 310.05925 310.05925 45334.258 45334.258 -3152.3944 -3152.3944 68000 -58305.372 -58305.372 -58630.045 -58630.045 314.01168 314.01168 45283.294 45283.294 1695.4979 1695.4979 Loop time of 187.326 on 1 procs for 1000 steps with 8000 atoms Performance: 0.461 ns/day, 52.035 hours/ns, 5.338 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.29 | 185.29 | 185.29 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27586 | 0.27586 | 0.27586 | 0.0 | 0.15 Output | 0.00028365 | 0.00028365 | 0.00028365 | 0.0 | 0.00 Modify | 1.5809 | 1.5809 | 1.5809 | 0.0 | 0.84 Other | | 0.1828 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687616.0 ave 687616 max 687616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687616 Ave neighs/atom = 85.952000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.083781123337, Press = 0.411411030579252 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -58305.372 -58305.372 -58630.045 -58630.045 314.01168 314.01168 45283.294 45283.294 1695.4979 1695.4979 69000 -58309.283 -58309.283 -58632.905 -58632.905 312.99512 312.99512 45299.931 45299.931 -32.242187 -32.242187 Loop time of 177.166 on 1 procs for 1000 steps with 8000 atoms Performance: 0.488 ns/day, 49.213 hours/ns, 5.644 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 | 175.25 | 175.25 | 175.25 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26325 | 0.26325 | 0.26325 | 0.0 | 0.15 Output | 0.00023918 | 0.00023918 | 0.00023918 | 0.0 | 0.00 Modify | 1.4747 | 1.4747 | 1.4747 | 0.0 | 0.83 Other | | 0.1734 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687640.0 ave 687640 max 687640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687640 Ave neighs/atom = 85.955000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.093621675117, Press = -1.71002233027377 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -58309.283 -58309.283 -58632.905 -58632.905 312.99512 312.99512 45299.931 45299.931 -32.242187 -32.242187 70000 -58303.689 -58303.689 -58633.135 -58633.135 318.6285 318.6285 45308.347 45308.347 -679.55432 -679.55432 Loop time of 197.672 on 1 procs for 1000 steps with 8000 atoms Performance: 0.437 ns/day, 54.909 hours/ns, 5.059 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 | 195.47 | 195.47 | 195.47 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29215 | 0.29215 | 0.29215 | 0.0 | 0.15 Output | 0.00031557 | 0.00031557 | 0.00031557 | 0.0 | 0.00 Modify | 1.712 | 1.712 | 1.712 | 0.0 | 0.87 Other | | 0.194 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687690.0 ave 687690 max 687690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687690 Ave neighs/atom = 85.961250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.091799048726, Press = -0.517104848565616 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -58303.689 -58303.689 -58633.135 -58633.135 318.6285 318.6285 45308.347 45308.347 -679.55432 -679.55432 71000 -58311.176 -58311.176 -58636.13 -58636.13 314.28298 314.28298 45287.661 45287.661 955.76501 955.76501 Loop time of 198.787 on 1 procs for 1000 steps with 8000 atoms Performance: 0.435 ns/day, 55.218 hours/ns, 5.031 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.58 | 196.58 | 196.58 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29236 | 0.29236 | 0.29236 | 0.0 | 0.15 Output | 0.00024551 | 0.00024551 | 0.00024551 | 0.0 | 0.00 Modify | 1.7182 | 1.7182 | 1.7182 | 0.0 | 0.86 Other | | 0.1926 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687670.0 ave 687670 max 687670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687670 Ave neighs/atom = 85.958750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.09640883444, Press = -1.26680363536352 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -58311.176 -58311.176 -58636.13 -58636.13 314.28298 314.28298 45287.661 45287.661 955.76501 955.76501 72000 -58304.72 -58304.72 -58629.133 -58629.133 313.75947 313.75947 45327.626 45327.626 -2495.5446 -2495.5446 Loop time of 198.711 on 1 procs for 1000 steps with 8000 atoms Performance: 0.435 ns/day, 55.197 hours/ns, 5.032 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.53 | 196.53 | 196.53 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28955 | 0.28955 | 0.28955 | 0.0 | 0.15 Output | 0.00032733 | 0.00032733 | 0.00032733 | 0.0 | 0.00 Modify | 1.6984 | 1.6984 | 1.6984 | 0.0 | 0.85 Other | | 0.1915 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687646.0 ave 687646 max 687646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687646 Ave neighs/atom = 85.955750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.08669250361, Press = -0.932359637977606 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -58304.72 -58304.72 -58629.133 -58629.133 313.75947 313.75947 45327.626 45327.626 -2495.5446 -2495.5446 73000 -58308.005 -58308.005 -58631.067 -58631.067 312.45304 312.45304 45254.896 45254.896 4454.4517 4454.4517 Loop time of 198.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.435 ns/day, 55.214 hours/ns, 5.031 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.56 | 196.56 | 196.56 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29258 | 0.29258 | 0.29258 | 0.0 | 0.15 Output | 0.00024174 | 0.00024174 | 0.00024174 | 0.0 | 0.00 Modify | 1.722 | 1.722 | 1.722 | 0.0 | 0.87 Other | | 0.1936 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687668.0 ave 687668 max 687668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687668 Ave neighs/atom = 85.958500 Neighbor list builds = 0 Dangerous builds = 0 45300.9950920208 LAMMPS calculation completed fo ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -58433.787 -58433.787 -58694.209 -58694.209 251.87088 251.87088 45255.154 45255.154 -1520.6734 -1520.6734 74000 -58439.088 -58439.088 -58703.382 -58703.382 255.6155 255.6155 45210.986 45210.986 2228.3495 2228.3495 Loop time of 166.001 on 1 procs for 1000 steps with 8000 atoms Performance: 0.520 ns/day, 46.111 hours/ns, 6.024 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.24 | 164.24 | 164.24 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2519 | 0.2519 | 0.2519 | 0.0 | 0.15 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 1.3424 | 1.3424 | 1.3424 | 0.0 | 0.81 Other | | 0.1645 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687890.0 ave 687890 max 687890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687890 Ave neighs/atom = 85.986250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.329593919846, Press = 0.468926158801985 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -58439.088 -58439.088 -58703.382 -58703.382 255.6155 255.6155 45210.986 45210.986 2228.3495 2228.3495 75000 -58431.543 -58431.543 -58691.634 -58691.634 251.55054 251.55054 45244.347 45244.347 -289.51721 -289.51721 Loop time of 164.213 on 1 procs for 1000 steps with 8000 atoms Performance: 0.526 ns/day, 45.615 hours/ns, 6.090 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.48 | 162.48 | 162.48 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24711 | 0.24711 | 0.24711 | 0.0 | 0.15 Output | 0.00028486 | 0.00028486 | 0.00028486 | 0.0 | 0.00 Modify | 1.3288 | 1.3288 | 1.3288 | 0.0 | 0.81 Other | | 0.1613 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687928.0 ave 687928 max 687928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687928 Ave neighs/atom = 85.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.3113830964, Press = 0.683875184704894 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -58431.543 -58431.543 -58691.634 -58691.634 251.55054 251.55054 45244.347 45244.347 -289.51721 -289.51721 76000 -58433.582 -58433.582 -58693.809 -58693.809 251.68235 251.68235 45244.155 45244.155 -512.87633 -512.87633 Loop time of 164.437 on 1 procs for 1000 steps with 8000 atoms Performance: 0.525 ns/day, 45.677 hours/ns, 6.081 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.69 | 162.69 | 162.69 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24847 | 0.24847 | 0.24847 | 0.0 | 0.15 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 1.3349 | 1.3349 | 1.3349 | 0.0 | 0.81 Other | | 0.1629 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 687914.0 ave 687914 max 687914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687914 Ave neighs/atom = 85.989250 Neighbor list builds = 0 Dangerous builds = 0 45239.6149069378 LAMMPS calculation completed