LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.33401 5.33401 5.33401 Created orthogonal box = (0 0 0) to (53.3401 53.3401 53.3401) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000306845 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 151761.509005975 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 19.0102 ghost atom cutoff = 19.0102 binsize = 9.5051, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 19.0102 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) = 5.895 | 5.895 | 5.895 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1604.9903 -1604.9903 -1670.4019 -1670.4019 253.15 253.15 151761.51 151761.51 460.37582 460.37582 1000 -1524.8438 -1524.8438 -1593.3808 -1593.3808 265.24547 265.24547 159428.44 159428.44 83.021053 83.021053 Loop time of 37.6984 on 1 procs for 1000 steps with 2000 atoms Performance: 2.292 ns/day, 10.472 hours/ns, 26.526 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.962 | 36.962 | 36.962 | 0.0 | 98.05 Neigh | 0.40872 | 0.40872 | 0.40872 | 0.0 | 1.08 Comm | 0.088814 | 0.088814 | 0.088814 | 0.0 | 0.24 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.20475 | 0.20475 | 0.20475 | 0.0 | 0.54 Other | | 0.03366 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7913 ave 7913 max 7913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 701904 ave 701904 max 701904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701904 Ave neighs/atom = 350.952 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1524.8438 -1524.8438 -1593.3808 -1593.3808 265.24547 265.24547 159428.44 159428.44 83.021053 83.021053 2000 -1533.8441 -1533.8441 -1597.2448 -1597.2448 245.36744 245.36744 159142.32 159142.32 56.820533 56.820533 Loop time of 34.9453 on 1 procs for 1000 steps with 2000 atoms Performance: 2.472 ns/day, 9.707 hours/ns, 28.616 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.353 | 34.353 | 34.353 | 0.0 | 98.30 Neigh | 0.34806 | 0.34806 | 0.34806 | 0.0 | 1.00 Comm | 0.087537 | 0.087537 | 0.087537 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14382 | 0.14382 | 0.14382 | 0.0 | 0.41 Other | | 0.01338 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7888 ave 7888 max 7888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704784 ave 704784 max 704784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704784 Ave neighs/atom = 352.392 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1533.8441 -1533.8441 -1597.2448 -1597.2448 245.36744 245.36744 159142.32 159142.32 56.820533 56.820533 3000 -1536.2114 -1536.2114 -1601.7708 -1601.7708 253.72142 253.72142 158645.16 158645.16 97.158299 97.158299 Loop time of 37.7373 on 1 procs for 1000 steps with 2000 atoms Performance: 2.290 ns/day, 10.483 hours/ns, 26.499 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.911 | 36.911 | 36.911 | 0.0 | 97.81 Neigh | 0.41261 | 0.41261 | 0.41261 | 0.0 | 1.09 Comm | 0.13727 | 0.13727 | 0.13727 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26345 | 0.26345 | 0.26345 | 0.0 | 0.70 Other | | 0.01325 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704258 ave 704258 max 704258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704258 Ave neighs/atom = 352.129 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1536.2114 -1536.2114 -1601.7708 -1601.7708 253.72142 253.72142 158645.16 158645.16 97.158299 97.158299 4000 -1535.4148 -1535.4148 -1601.5379 -1601.5379 255.9034 255.9034 159316.08 159316.08 -10.414698 -10.414698 Loop time of 43.8586 on 1 procs for 1000 steps with 2000 atoms Performance: 1.970 ns/day, 12.183 hours/ns, 22.801 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.996 | 42.996 | 42.996 | 0.0 | 98.03 Neigh | 0.46499 | 0.46499 | 0.46499 | 0.0 | 1.06 Comm | 0.19815 | 0.19815 | 0.19815 | 0.0 | 0.45 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.14597 | 0.14597 | 0.14597 | 0.0 | 0.33 Other | | 0.05336 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7937 ave 7937 max 7937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 700496 ave 700496 max 700496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700496 Ave neighs/atom = 350.248 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1535.4148 -1535.4148 -1601.5379 -1601.5379 255.9034 255.9034 159316.08 159316.08 -10.414698 -10.414698 5000 -1534.3618 -1534.3618 -1598.3681 -1598.3681 247.71075 247.71075 159765.05 159765.05 -51.142753 -51.142753 Loop time of 42.485 on 1 procs for 1000 steps with 2000 atoms Performance: 2.034 ns/day, 11.801 hours/ns, 23.538 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.621 | 41.621 | 41.621 | 0.0 | 97.97 Neigh | 0.49872 | 0.49872 | 0.49872 | 0.0 | 1.17 Comm | 0.10718 | 0.10718 | 0.10718 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24498 | 0.24498 | 0.24498 | 0.0 | 0.58 Other | | 0.01325 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7871 ave 7871 max 7871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 700896 ave 700896 max 700896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700896 Ave neighs/atom = 350.448 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 256.059974159996, Press = -22.4522214089573 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1534.3618 -1534.3618 -1598.3681 -1598.3681 247.71075 247.71075 159765.05 159765.05 -51.142753 -51.142753 6000 -1532.7791 -1532.7791 -1598.4894 -1598.4894 254.30583 254.30583 159791.04 159791.04 -45.836704 -45.836704 Loop time of 38.2424 on 1 procs for 1000 steps with 2000 atoms Performance: 2.259 ns/day, 10.623 hours/ns, 26.149 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.495 | 37.495 | 37.495 | 0.0 | 98.05 Neigh | 0.41334 | 0.41334 | 0.41334 | 0.0 | 1.08 Comm | 0.14753 | 0.14753 | 0.14753 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17313 | 0.17313 | 0.17313 | 0.0 | 0.45 Other | | 0.01355 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7898 ave 7898 max 7898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 701888 ave 701888 max 701888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701888 Ave neighs/atom = 350.944 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.117325444496, Press = -1.71630599637328 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1532.7791 -1532.7791 -1598.4894 -1598.4894 254.30583 254.30583 159791.04 159791.04 -45.836704 -45.836704 7000 -1535.75 -1535.75 -1599.5451 -1599.5451 246.89359 246.89359 159379.53 159379.53 -12.969737 -12.969737 Loop time of 35.8546 on 1 procs for 1000 steps with 2000 atoms Performance: 2.410 ns/day, 9.960 hours/ns, 27.890 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.196 | 35.196 | 35.196 | 0.0 | 98.16 Neigh | 0.37035 | 0.37035 | 0.37035 | 0.0 | 1.03 Comm | 0.1273 | 0.1273 | 0.1273 | 0.0 | 0.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14737 | 0.14737 | 0.14737 | 0.0 | 0.41 Other | | 0.01333 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7938 ave 7938 max 7938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 700508 ave 700508 max 700508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700508 Ave neighs/atom = 350.254 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.371817808645, Press = -1.86791982220071 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1535.75 -1535.75 -1599.5451 -1599.5451 246.89359 246.89359 159379.53 159379.53 -12.969737 -12.969737 8000 -1534.8412 -1534.8412 -1599.8573 -1599.8573 251.61931 251.61931 159253.67 159253.67 11.729466 11.729466 Loop time of 33.4183 on 1 procs for 1000 steps with 2000 atoms Performance: 2.585 ns/day, 9.283 hours/ns, 29.924 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.773 | 32.773 | 32.773 | 0.0 | 98.07 Neigh | 0.35807 | 0.35807 | 0.35807 | 0.0 | 1.07 Comm | 0.087055 | 0.087055 | 0.087055 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18719 | 0.18719 | 0.18719 | 0.0 | 0.56 Other | | 0.01333 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7888 ave 7888 max 7888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 701218 ave 701218 max 701218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701218 Ave neighs/atom = 350.609 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.257712716536, Press = -0.31985139225599 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1534.8412 -1534.8412 -1599.8573 -1599.8573 251.61931 251.61931 159253.67 159253.67 11.729466 11.729466 9000 -1537.0257 -1537.0257 -1601.1123 -1601.1123 248.02177 248.02177 159194.6 159194.6 0.45897119 0.45897119 Loop time of 36.2776 on 1 procs for 1000 steps with 2000 atoms Performance: 2.382 ns/day, 10.077 hours/ns, 27.565 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.54 | 35.54 | 35.54 | 0.0 | 97.97 Neigh | 0.42824 | 0.42824 | 0.42824 | 0.0 | 1.18 Comm | 0.087093 | 0.087093 | 0.087093 | 0.0 | 0.24 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.16858 | 0.16858 | 0.16858 | 0.0 | 0.46 Other | | 0.05339 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7897 ave 7897 max 7897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 700844 ave 700844 max 700844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700844 Ave neighs/atom = 350.422 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.347735634067, Press = -1.71774553276597 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1537.0257 -1537.0257 -1601.1123 -1601.1123 248.02177 248.02177 159194.6 159194.6 0.45897119 0.45897119 10000 -1535.9859 -1535.9859 -1599.6172 -1599.6172 246.25963 246.25963 159362.02 159362.02 -9.6829472 -9.6829472 Loop time of 37.17 on 1 procs for 1000 steps with 2000 atoms Performance: 2.324 ns/day, 10.325 hours/ns, 26.903 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.407 | 36.407 | 36.407 | 0.0 | 97.95 Neigh | 0.4141 | 0.4141 | 0.4141 | 0.0 | 1.11 Comm | 0.086997 | 0.086997 | 0.086997 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20803 | 0.20803 | 0.20803 | 0.0 | 0.56 Other | | 0.05341 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 701446 ave 701446 max 701446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701446 Ave neighs/atom = 350.723 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.094196735849, Press = -1.40795133069814 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1535.9859 -1535.9859 -1599.6172 -1599.6172 246.25963 246.25963 159362.02 159362.02 -9.6829472 -9.6829472 11000 -1531.6639 -1531.6639 -1597.7914 -1597.7914 255.92011 255.92011 159691.89 159691.89 -28.450704 -28.450704 Loop time of 34.3253 on 1 procs for 1000 steps with 2000 atoms Performance: 2.517 ns/day, 9.535 hours/ns, 29.133 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.632 | 33.632 | 33.632 | 0.0 | 97.98 Neigh | 0.36539 | 0.36539 | 0.36539 | 0.0 | 1.06 Comm | 0.12726 | 0.12726 | 0.12726 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16793 | 0.16793 | 0.16793 | 0.0 | 0.49 Other | | 0.03317 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7749 ave 7749 max 7749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696902 ave 696902 max 696902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696902 Ave neighs/atom = 348.451 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.075898384281, Press = -2.14659419881485 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1531.6639 -1531.6639 -1597.7914 -1597.7914 255.92011 255.92011 159691.89 159691.89 -28.450704 -28.450704 12000 -1532.7304 -1532.7304 -1599.0427 -1599.0427 256.63554 256.63554 159224.7 159224.7 34.663383 34.663383 Loop time of 35.524 on 1 procs for 1000 steps with 2000 atoms Performance: 2.432 ns/day, 9.868 hours/ns, 28.150 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.789 | 34.789 | 34.789 | 0.0 | 97.93 Neigh | 0.36722 | 0.36722 | 0.36722 | 0.0 | 1.03 Comm | 0.086785 | 0.086785 | 0.086785 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26728 | 0.26728 | 0.26728 | 0.0 | 0.75 Other | | 0.01329 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7860 ave 7860 max 7860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698808 ave 698808 max 698808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698808 Ave neighs/atom = 349.404 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.230266622616, Press = -1.44020381191194 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1532.7304 -1532.7304 -1599.0427 -1599.0427 256.63554 256.63554 159224.7 159224.7 34.663383 34.663383 13000 -1535.8589 -1535.8589 -1599.8133 -1599.8133 247.51012 247.51012 158289.1 158289.1 153.97795 153.97795 Loop time of 34.346 on 1 procs for 1000 steps with 2000 atoms Performance: 2.516 ns/day, 9.541 hours/ns, 29.115 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.598 | 33.598 | 33.598 | 0.0 | 97.82 Neigh | 0.3897 | 0.3897 | 0.3897 | 0.0 | 1.13 Comm | 0.067399 | 0.067399 | 0.067399 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25751 | 0.25751 | 0.25751 | 0.0 | 0.75 Other | | 0.03331 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7955 ave 7955 max 7955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705574 ave 705574 max 705574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705574 Ave neighs/atom = 352.787 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 253.24323387552, Press = -1.32250236793806 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1535.8589 -1535.8589 -1599.8133 -1599.8133 247.51012 247.51012 158289.1 158289.1 153.97795 153.97795 14000 -1533.7612 -1533.7612 -1598.9381 -1598.9381 252.24159 252.24159 159002.36 159002.36 59.653684 59.653684 Loop time of 34.5287 on 1 procs for 1000 steps with 2000 atoms Performance: 2.502 ns/day, 9.591 hours/ns, 28.961 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.793 | 33.793 | 33.793 | 0.0 | 97.87 Neigh | 0.42548 | 0.42548 | 0.42548 | 0.0 | 1.23 Comm | 0.088179 | 0.088179 | 0.088179 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1883 | 0.1883 | 0.1883 | 0.0 | 0.55 Other | | 0.03346 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 700810 ave 700810 max 700810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700810 Ave neighs/atom = 350.405 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 253.396491080027, Press = -1.18000147203506 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1533.7612 -1533.7612 -1598.9381 -1598.9381 252.24159 252.24159 159002.36 159002.36 59.653684 59.653684 15000 -1530.6734 -1530.6734 -1596.7802 -1596.7802 255.84014 255.84014 159407.52 159407.52 25.547984 25.547984 Loop time of 34.3449 on 1 procs for 1000 steps with 2000 atoms Performance: 2.516 ns/day, 9.540 hours/ns, 29.116 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.725 | 33.725 | 33.725 | 0.0 | 98.20 Neigh | 0.35121 | 0.35121 | 0.35121 | 0.0 | 1.02 Comm | 0.06765 | 0.06765 | 0.06765 | 0.0 | 0.20 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.16722 | 0.16722 | 0.16722 | 0.0 | 0.49 Other | | 0.03341 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7822 ave 7822 max 7822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699482 ave 699482 max 699482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699482 Ave neighs/atom = 349.741 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.34766652533, Press = -0.632517716616118 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1530.6734 -1530.6734 -1596.7802 -1596.7802 255.84014 255.84014 159407.52 159407.52 25.547984 25.547984 16000 -1533.7876 -1533.7876 -1599.8914 -1599.8914 255.82849 255.82849 159312.79 159312.79 7.326686 7.326686 Loop time of 34.4758 on 1 procs for 1000 steps with 2000 atoms Performance: 2.506 ns/day, 9.577 hours/ns, 29.006 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.682 | 33.682 | 33.682 | 0.0 | 97.70 Neigh | 0.36523 | 0.36523 | 0.36523 | 0.0 | 1.06 Comm | 0.22782 | 0.22782 | 0.22782 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18773 | 0.18773 | 0.18773 | 0.0 | 0.54 Other | | 0.01347 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7879 ave 7879 max 7879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699728 ave 699728 max 699728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699728 Ave neighs/atom = 349.864 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.403684052387, Press = -0.594958080054994 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1533.7876 -1533.7876 -1599.8914 -1599.8914 255.82849 255.82849 159312.79 159312.79 7.326686 7.326686 17000 -1531.4346 -1531.4346 -1597.7351 -1597.7351 256.58987 256.58987 159389.77 159389.77 18.573076 18.573076 Loop time of 34.4424 on 1 procs for 1000 steps with 2000 atoms Performance: 2.509 ns/day, 9.567 hours/ns, 29.034 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg ti avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.195 | 33.195 | 33.195 | 0.0 | 98.02 Neigh | 0.42453 | 0.42453 | 0.42453 | 0.0 | 1.25 Comm | 0.086907 | 0.086907 | 0.086907 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14746 | 0.14746 | 0.14746 | 0.0 | 0.44 Other | | 0.01296 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7711 ave 7711 max 7711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692624 ave 692624 max 692624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692624 Ave neighs/atom = 346.312 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 333.374921644439, Press = -1.69847304392702 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1487.6368 -1487.6368 -1575.5179 -1575.5179 340.10869 340.10869 161991.9 161991.9 17.385468 17.385468 18000 -1492.4796 -1492.4796 -1576.4096 -1576.4096 324.81794 324.81794 162082.11 162082.11 -24.600932 -24.600932 Loop time of 31.7776 on 1 procs for 1000 steps with 2000 atoms Performance: 2.719 ns/day, 8.827 hours/ns, 31.469 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.085 | 31.085 | 31.085 | 0.0 | 97.82 Neigh | 0.40254 | 0.40254 | 0.40254 | 0.0 | 1.27 Comm | 0.12947 | 0.12947 | 0.12947 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12799 | 0.12799 | 0.12799 | 0.0 | 0.40 Other | | 0.03304 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692976 ave 692976 max 692976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692976 Ave neighs/atom = 346.488 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 333.33918328134, Press = -1.35571339592283 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1492.4796 -1492.4796 -1576.4096 -1576.4096 324.81794 324.81794 162082.11 162082.11 -24.600932 -24.600932 19000 -1484.288 -1484.288 -1572.7013 -1572.7013 342.16856 342.16856 163160.27 163160.27 -110.91121 -110.91121 Loop time of 29.0761 on 1 procs for 1000 steps with 2000 atoms Performance: 2.972 ns/day, 8.077 hours/ns, 34.393 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.465 | 28.465 | 28.465 | 0.0 | 97.90 Neigh | 0.38023 | 0.38023 | 0.38023 | 0.0 | 1.31 Comm | 0.088247 | 0.088247 | 0.088247 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10878 | 0.10878 | 0.10878 | 0.0 | 0.37 Other | | 0.03357 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 691154 ave 691154694068 max 694068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694068 Ave neighs/atom = 347.034 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.487916872436, Press = -1.30396256437274 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1498.5045 -1498.5045 -1580.739 -1580.739 318.2557 318.2557 161564.93 161564.93 -12.340808 -12.340808 20000 -1499.2607 -1499.2607 -1579.0235 -1579.0235 308.69033 308.69033 161400.44 161400.44 12.323803 12.323803 Loop time of 31.7373 on 1 procs for 1000 steps with 2000 atoms Performance: 2.722 ns/day, 8.816 hours/ns, 31.509 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.063 | 31.063 | 31.063 | 0.0 | 97.88 Neigh | 0.36493 | 0.36493 | 0.36493 | 0.0 | 1.15 Comm | 0.10706 | 0.10706 | 0.10706 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1691 | 0.1691 | 0.1691 | 0.0 | 0.53 Other | | 0.03314 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7782 ave 7782 max 7782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695068 ave 695068 max 695068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695068 Ave neighs/atom = 347.534 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.342746779709, Press = -0.682023172713602 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1499.2607 -1499.2607 -1579.0235 -1579.0235 308.69033 308.69033 161400.44 161400.44 12.323803 12.323803 21000 -1497.1767 -1497.1767 -1580.8403 -1580.8403 323.78687 323.78687 161485.88 161485.88 5.5685893 5.5685893 Loop time of 29.819 on 1 procs for 1000 steps with 2000 atoms Performance: 2.897 ns/day, 8.283 hours/ns, 33.536 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.217 | 29.217 | 29.217 | 0.0 | 97.98 Neigh | 0.33342 | 0.33342 | 0.33342 | 0.0 | 1.12 Comm | 0.086294 | 0.086294 | 0.086294 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16953 | 0.16953 | 0.16953 | 0.0 | 0.57 Other | | 0.0131 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7690 ave 7690 max 7690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695814 ave 695814 max 695814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695814 Ave neighs/atom = 347.907 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.415793115218, Press = -0.600193583004106 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1497.1767 -1497.1767 -1580.8403 -1580.8403 323.78687 323.78687 161485.88 161485.88 5.5685893 5.5685893 22000 -1501.0181 -1501.0181 -1580.7499 -1580.7499 308.57021 308.57021 161403.15 161403.15 -1.3793603 -1.3793603 Loop time of 30.1237 on 1 procs for 1000 steps with 2000 atoms Performance: 2.868 ns/day, 8.368 hours/ns, 33.196 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.415 | 29.415 | 29.415 | 0.0 | 97.65 Neigh | 0.40295 | 0.40295 | 0.40295 | 0.0 | 1.34 Comm | 0.10616 | 0.10616 | 0.10616 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16891 | 0.16891 | 0.16891 | 0.0 | 0.56 Other | | 0.03037 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7814 ave 7814 max 7814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694438 ave 694438 max 694438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694438 Ave neighs/atom = 347.219 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.474222471009, Press = -0.823544684319316 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1501.0181 -1501.0181 -1580.7499 -1580.7499 308.57021 308.57021 161403.15 161403.15 -1.3793603 -1.3793603 23000 -1502.2085 -1502.2085 -1582.5758 -1582.5758 311.02983 311.02983 161270.67 161270.67 0.31374068 0.31374068 Loop time of 26.0075 on 1 procs for 1000 steps with 2000 atoms Performance: 3.322 ns/day, 7.224 hours/ns, 38.450 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.499 | 25.499 | 25.499 | 0.0 | 98.05 Neigh | 0.27895 | 0.27895 | 0.27895 | 0.0 | 1.07 Comm | 0.046269 | 0.046269 | 0.046269 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14966 | 0.14966 | 0.14966 | 0.0 | 0.58 Other | | 0.03333 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7769 ave 7769 max 7769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696710 ave 696710 max 696710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696710 Ave neighs/atom = 348.355 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.321020731842, Press = -0.325644030479348 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1502.2085 -1502.2085 -1582.5758 -1582.5758 311.02983 311.02983 161270.67 161270.67 0.31374068 0.31374068 24000 -1498.8405 -1498.8405 -1579.5257 -1579.5257 312.25969 312.25969 161379.13 161379.13 23.605132 23.605132 Loop time of 23.6047 on 1 procs for 1000 steps with 2000 atoms Performance: 3.660 ns/day, 6.557 hours/ns, 42.364 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.053 | 23.053 | 23.053 | 0.0 | 97.66 Neigh | 0.28338 | 0.28338 | 0.28338 | 0.0 | 1.20 Comm | 0.10591 | 0.10591 | 0.10591 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14917 | 0.14917 | 0.14917 | 0.0 | 0.63 Other | | 0.013 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7667 ave 7667 max 7667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693930 ave 693930 max 693930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693930 Ave neighs/atom = 346.965 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.344373515791, Press = -1.08595199914437 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1498.8405 -1498.8405 -1579.5257 -1579.5257 312.25969 312.25969 161379.13 161379.13 23.605132 23.605132 25000 -1502.3277 -1502.3277 -1581.6834 -1581.6834 307.11467 307.11467 162006.01 162006.01 -99.70985 -99.70985 Loop time of 25.2563 on 1 procs for 1000 steps with 2000 atoms Performance: 3.421 ns/day, 7.016 hours/ns, 39.594 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.803 | 24.803 | 24.803 | 0.0 | 98.21 Neigh | 0.26527 | 0.26527 | 0.26527 | 0.0 | 1.05 Comm | 0.046054 | 0.046054 | 0.046054 | 0.0 | 0.18 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.12876 | 0.12876 | 0.12876 | 0.0 | 0.51 Other | | 0.01308 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692088 ave 692088 max 692088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692088 Ave neighs/atom = 346.044 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.228810830798, Press = -0.969286169554927 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1502.3277 -1502.3277 -1581.6834 -1581.6834 307.11467 307.11467 162006.01 162006.01 -99.70985 -99.70985 26000 -1500.6714 -1500.6714 -1581.5406 -1581.5406 312.97208 312.97208 162212.47 162212.47 -123.69505 -123.69505 Loop time of 24.4658 on 1 procs for 1000 steps with 2000 atoms Performance: 3.531 ns/day, 6.796 hours/ns, 40.873 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.961 | 23.961 | 23.961 | 0.0 | 97.94 Neigh | 0.28857 | 0.28857 | 0.28857 | 0.0 | 1.18 Comm | 0.074598 | 0.074598 | 0.074598 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12837 | 0.12837 | 0.12837 | 0.0 | 0.52 Other | | 0.01321 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7647 ave 7647 max 7647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693294 ave 693294 max 693294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693294 Ave neighs/atom = 346.647 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.238086939121, Press = -0.662573630735924 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1500.6714 -1500.6714 -1581.5406 -1581.5406 312.97208 312.97208 162212.47 162212.47 -123.69505 -123.69505 27000 -1499.607 -1499.607 -1581.5468 -1581.5468 317.11567 317.11567 161458.76 161458.76 -5.8559281 -5.8559281 Loop time of 27.266 on 1 procs for 1000 steps with 2000 atoms Performance: 3.169 ns/day, 7.574 hours/ns, 36.676 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.632 | 26.632 | 26.632 | 0.0 | 97.67 Neigh | 0.38545 | 0.38545 | 0.38545 | 0.0 | 1.41 Comm | 0.065972 | 0.065972 | 0.065972 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16946 | 0.16946 | 0.16946 | 0.0 | 0.62 Other | | 0.01327 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7743 ave 7743 max 7743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697592 ave 697592 max 697592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697592 Ave neighs/atom = 348.796 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.146228044999, Press = -0.20421022457014 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1499.607 -1499.607 -1581.5468 -1581.5468 317.11567 317.11567 161458.76 161458.76 -5.8559281 -5.8559281 28000 -1504.8238 -1504.8238 -1583.214 -1583.214 303.37821 303.37821 160428.64 160428.64 104.32547 104.32547 Loop time of 23.8556 on 1 procs for 1000 steps with 2000 atoms Performance: 3.622 ns/day, 6.627 hours/ns, 41.919 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.371 | 23.371 | 23.371 | 0.0 | 97.97 Neigh | 0.29587 | 0.29587 | 0.29587 | 0.0 | 1.24 Comm | 0.046396 | 0.046396 | 0.046396 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12952 | 0.12952 | 0.12952 | 0.0 | 0.54 Other | | 0.01301 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7857 ave 7857 max 7857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696548 ave 696548 max 696548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696548 Ave neighs/atom = 348.274 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.199506324773, Press = -0.700161750801596 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1504.8238 -1504.8238 -1583.214 -1583.214 303.37821 303.37821 160428.64 160428.64 104.32547 104.32547 29000 -1496.8265 -1496.8265 -1579.4468 -1579.4468 319.74937 319.74937 161374.43 161374.43 34.824504 34.824504 Loop time of 25.6787 on 1 procs for 1000 steps with 2000 atoms Performance: 3.365 ns/day, 7.133 hours/ns, 38.943 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.169 | 25.169 | 25.169 | 0.0 | 98.02 Neigh | 0.29936 | 0.29936 | 0.29936 | 0.0 | 1.17 Comm | 0.085872 | 0.085872 | 0.085872 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10932 | 0.10932 | 0.10932 | 0.0 | 0.43 Other | | 0.01497 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7766 ave 7766 max 7766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694384 ave 694384 max 694384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694384 Ave neighs/atom = 347.192 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.103262935283, Press = -0.571313210163462 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1496.8265 -1496.8265 -1579.4468 -1579.4468 319.74937 319.74937 161374.43 161374.43 34.824504 34.824504 30000 -1498.3796 -1498.3796 -1580.6435 -1580.6435 318.36972 318.36972 161801.06 161801.06 -42.113305 -42.113305 Loop time of 26.7829 on 1 procs for 1000 steps with 2000 atoms Performance: 3.226 ns/day, 7.440 hours/ns, 37.337 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.261 | 26.261 | 26.261 | 0.0 | 98.05 Neigh | 0.31359 | 0.31359 | 0.31359 | 0.0 | 1.17 Comm | 0.066092 | 0.066092 | 0.066092 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12924 | 0.12924 | 0.12924 | 0.0 | 0.48 Other | | 0.01307 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7773 ave 7773 max 7773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 691250 ave 691250 max 691250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 691250 Ave neighs/atom = 345.625 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.042432473221, Press = -0.851180113683486 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -1498.3796 -1498.3796 -1580.6435 -1580.6435 318.36972 318.36972 161801.06 161801.06 -42.113305 -42.113305 31000 -1494.8982 -1494.8982 -1579.1287 -1579.1287 325.9805 325.9805 161953.31 161953.31 -38.455087 -38.455087 Loop time of 23.3982 on 1 procs for 1000 steps with 2000 atoms Performance: 3.693 ns/day, 6.500 hours/ns, 42.738 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.995 | 22.995 | 22.995 | 0.0 | 98.28 Neigh | 0.20423 | 0.20423 | 0.20423 | 0.0 | 0.87 Comm | 0.046416 | 0.046416 | 0.046416 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11907 | 0.11907 | 0.11907 | 0.0 | 0.51 Other | | 0.03309 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7720 ave 7720 max 7720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693822 ave 693822 max 693822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693822 Ave neighs/atom = 346.911 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.019968664559, Press = -0.391521294604852 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -1494.8982 -1494.8982 -1579.1287 -1579.1287 325.9805 325.9805 161953.31 161953.31 -38.455087 -38.455087 32000 -1498.857 -1498.857 -1580.9231 -1580.9231 317.60403 317.60403 161293.63 161293.63 33.817383 33.817383 Loop time of 24.9488 on 1 procs for 1000 steps with 2000 atoms Performance: 3.463 ns/day, 6.930 hours/ns, 40.082 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.437 | 24.437 | 24.437 | 0.0 | 97.95 Neigh | 0.30481 | 0.30481 | 0.30481 | 0.0 | 1.22 Comm | 0.065739 | 0.065739 | 0.065739 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12888 | 0.12888 | 0.12888 | 0.0 | 0.52 Other | | 0.01286 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7807 ave 7807 max 7807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696656 ave 696656 max 696656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696656 Ave neighs/atom = 348.328 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.024199568372, Press = 0.203565345105106 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -1498.857 -1498.857 -1580.9231 -1580.9231 317.60403 317.60403 161293.63 161293.63 33.817383 33.817383 33000 -1504.2474 -1504.2474 -1582.2631 -1582.2631 301.9287 301.9287 160435.13 160435.13 115.75667 115.75667 Loop time of 24.0419 on 1 procs for 1000 steps with 2000 atoms Performance: 3.594 ns/day, 6.678 hours/ns, 41.594 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.513 | 23.513 | 23.513 | 0.0 | 97.80 Neigh | 0.35854 | 0.35854 | 0.35854 | 0.0 | 1.49 Comm | 0.046281 | 0.046281 | 0.046281 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1103 | 0.1103 | 0.1103 | 0.0 | 0.46 Other | | 0.01347 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7831 ave 7831 max 7831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697304 ave 697304 max 697304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697304 Ave neighs/atom = 348.652 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.061533067261, Press = -0.583746310583462 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -1504.2474 -1504.2474 -1582.2631 -1582.2631 301.9287 301.9287 160435.13 160435.13 115.75667 115.75667 34000 -1498.3116 -1498.3116 -1578.0934 -1578.0934 308.76348 308.76348 161249.9 161249.9 43.520614 43.520614 Loop time of 25.2083 on 1 procs for 1000 steps with 2000 atoms Performance: 3.427 ns/day, 7.002 hours/ns, 39.669 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.671 | 24.671 | 24.671 | 0.0 | 97.87 Neigh | 0.2982 | 0.2982 | 0.2982 | 0.0 | 1.18 Comm | 0.066244 | 0.066244 | 0.066244 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13926 | 0.13926 | 0.13926 | 0.0 | 0.55 Other | | 0.03312 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7690 ave 7690 max 7690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695794 ave 695794 max 695794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695794 Ave neighs/atom = 347.897 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.014876828276, Press = -0.587458619942164 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -1498.3116 -1498.3116 -1578.0934 -1578.0934 308.76348 308.76348 161249.9 161249.9 43.520614 43.520614 35000 -1499.5281 -1499.5281 -1580.8634 -1580.8634 314.7758 314.7758 161499.01 161499.01 -13.248278 -13.248278 Loop time of 25.1173 on 1 procs for 1000 steps with 2000 atoms Performance: 3.440 ns/day, 6.977 hours/ns, 39.813 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.579 | 24.579 | 24.579 | 0.0 | 97.86 Neigh | 0.35988 | 0.35988 | 0.35988 | 0.0 | 1.43 Comm | 0.056329 | 0.056329 | 0.056329 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10948 | 0.10948 | 0.10948 | 0.0 | 0.44 Other | | 0.01301 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7766 ave 7766 max 7766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694474 ave 694474 max 694474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694474 Ave neighs/atom = 347.237 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.034955567481, Press = -0.514576763701382 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -1499.5281 -1499.5281 -1580.8634 -1580.8634 314.7758 314.7758 161499.01 161499.01 -13.248278 -13.248278 36000 -1497.3984 -1497.3984 -1580.4404 -1580.4404 321.3813 321.3813 161429.08 161429.08 14.956718 14.956718 Loop time of 26.9366 on 1 procs for 1000 steps with 2000 atoms Performance: 3.208 ns/day, 7.482 hours/ns, 37.124 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.338 | 26.338 | 26.338 | 0.0 | 97.78 Neigh | 0.33727 | 0.33727 | 0.33727 | 0.0 | 1.25 Comm | 0.045914 | 0.045914 | 0.045914 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18217 | 0.18217 | 0.18217 | 0.0 | 0.68 Other | | 0.0331 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7789 ave 7789 max 7789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696050 ave 696050 max 696050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696050 Ave neighs/atom = 348.025 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.028782845016, Press = -0.296712594853516 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -1497.3984 -1497.3984 -1580.4404 -1580.4404 321.3813 321.3813 161429.08 161429.08 14.956718 14.956718 37000 -1497.0819 -1497.0819 -1580.5716 -1580.5716 323.11368 323.11368 160576.08 160576.08 141.42795 141.42795 Loop time of 23.3421 on 1 procs for 1000 steps with 2000 atoms Performance: 3.701 ns/day, 6.484 hours/ns, 42.841 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.679 | 22.679 | 22.679 | 0.0 | 97.16 Neigh | 0.3946 | 0.3946 | 0.3946 | 0.0 | 1.69 Comm | 0.06637 | 0.06637 | 0.06637 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.64 Other | | 0.05295 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7812 ave 7812 max 7812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698254 ave 698254 max 698254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698254 Ave neighs/atom = 349.127 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.04398535749, Press = -0.293378740668914 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -1497.0819 -1497.0819 -1580.5716 -1580.5716 323.11368 323.11368 160576.08 160576.08 141.42795 141.42795 38000 -1502.0333 -1502.0333 -1584.2655 -1584.2655 318.2475 318.2475 159972 159972 178.98578 178.98578 Loop time of 24.9769 on 1 procs for 1000 steps with 2000 atoms Performance: 3.459 ns/day, 6.938 hours/ns, 40.037 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.48 | 24.48 | 24.48 | 0.0 | 98.01 Neigh | 0.30726 | 0.30726 | 0.30726 | 0.0 | 1.23 Comm | 0.066677 | 0.066677 | 0.066677 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1093 | 0.1093 | 0.1093 | 0.0 | 0.44 Other | | 0.01319 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7833 ave 7833 max 7833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698506 ave 698506 max 698506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698506 Ave neighs/atom = 349.253 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.037547502452, Press = -0.789886273528665 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -1502.0333 -1502.0333 -1584.2655 -1584.2655 318.2475 318.2475 159972 159972 178.98578 178.98578 39000 -1496.8047 -1496.8047 -1577.4425 -1577.4425 312.07639 312.07639 161877.27 161877.27 -33.432638 -33.432638 Loop time of 26.2118 on 1 procs for 1000 steps with 2000 atoms Performance: 3.296 ns/day, 7.281 hours/ns, 38.151 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.621 | 25.621 | 25.621 | 0.0 | 97.75 Neigh | 0.38297 | 0.38297 | 0.38297 | 0.0 | 1.46 Comm | 0.066082 | 0.066082 | 0.066082 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10899 | 0.10899 | 0.10899 | 0.0 | 0.42 Other | | 0.03299 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7699 ave 7699 max 7699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692432 ave 692432 max 692432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692432 Ave neighs/atom = 346.216 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.042634327275, Press = -0.51787191410788 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -1496.8047 -1496.8047 -1577.4425 -1577.4425 312.07639 312.07639 161877.27 161877.27 -33.432638 -33.432638 40000 -1497.3444 -1497.3444 -1576.1978 -1576.1978 305.17078 305.17078 161836.51 161836.51 -26.027489 -26.027489 Loop time of 24.1863 on 1 procs for 1000 steps with 2000 atoms Performance: 3.572 ns/day, 6.718 hours/ns, 41.346 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.616 | 23.616 | 23.616 | 0.0 | 97.64 Neigh | 0.34303 | 0.34303 | 0.34303 | 0.0 | 1.42 Comm | 0.045773 | 0.045773 | 0.045773 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 0.61 Other | | 0.03305 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7759 ave 7759 max 7759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694206 ave 694206 max 694206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694206 Ave neighs/atom = 347.103 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.116578470797, Press = -0.421376133230142 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -1497.3444 -1497.3444 -1576.1978 -1576.1978 305.17078 305.17078 161836.51 161836.51 -26.027489 -26.027489 41000 -1503.2714 -1503.2714 -1583.7314 -1583.7314 311.38832 311.38832 160847.88 160847.88 51.614792 51.614792 Loop time of 23.5582 on 1 procs for 1000 steps with 2000 atoms Performance: 3.668 ns/day, 6.544 hours/ns, 42.448 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.097 | 23.097 | 23.097 | 0.0 | 98.04 Neigh | 0.25358 | 0.25358 | 0.25358 | 0.0 | 1.08 Comm | 0.046108 | 0.046108 | 0.046108 | 0.0 | 0.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12898 | 0.12898 | 0.12898 | 0.0 | 0.55 Other | | 0.03302 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7797 ave 7797 max 7797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696334 ave 696334 max 696334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696334 Ave neighs/atom = 348.167 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.062774224553, Press = -0.304226042834085 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -1503.2714 -1503.2714 -1583.7314 -1583.7314 311.38832 311.38832 160847.88 160847.88 51.614792 51.614792 42000 -1500.1698 -1500.1698 -1579.6985 -1579.6985 307.78423 307.78423 161688.03 161688.03 -36.571656 -36.571656 Loop time of 23.4437 on 1 procs for 1000 steps with 2000 atoms Performance: 3.685 ns/day, 6.512 hours/ns, 42.655 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.945 | 22.945 | 22.945 | 0.0 | 97.87 Neigh | 0.29148 | 0.29148 | 0.29148 | 0.0 | 1.24 Comm | 0.065831 | 0.065831 | 0.065831 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1087 | 0.1087 | 0.1087 | 0.0 | 0.46 Other | | 0.03293 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7726 ave 7726 max 7726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692898 ave 692898 max 692898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692898 Ave neighs/atom = 346.449 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.021228522785, Press = -0.79867476022862 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -1500.1698 -1500.1698 -1579.6985 -1579.6985 307.78423 307.78423 161688.03 161688.03 -36.571656 -36.571656 43000 -1500.0849 -1500.0849 -1581.8497 -1581.8497 316.43815 316.43815 162597.89 162597.89 -171.90714 -171.90714 Loop time of 25.8314 on 1 procs for 1000 steps with 2000 atoms Performance: 3.345 ns/day, 7.175 hours/ns, 38.713 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.186 | 25.186 | 25.186 | 0.0 | 97.50 Neigh | 0.39934 | 0.39934 | 0.39934 | 0.0 | 1.55 Comm | 0.077322 | 0.077322 | 0.077322 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12856 | 0.12856 | 0.12856 | 0.0 | 0.50 Other | | 0.03975 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7649 ave 7649 max 7649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689670 ave 689670 max 689670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689670 Ave neighs/atom = 344.835 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 313.084485290547, Press = -0.48153325377359 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -1500.0849 -1500.0849 -1581.8497 -1581.8497 316.43815 316.43815 162597.89 162597.89 -171.90714 -171.90714 44000 -1505.8006 -1505.8006 -1586.5214 -1586.5214 312.39763 312.39763 161519.37 161519.37 -80.747438 -80.747438 Loop time of 34.7486 on 1 procs for 1000 steps with 2000 atoms Performance: 2.486 ns/day, 9.652 hours/ns, 28.778 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.824 | 33.824 | 33.824 | 0.0 | 97.34 Neigh | 0.51422 | 0.51422 | 0.51422 | 0.0 | 1.48 Comm | 0.14782 | 0.14782 | 0.14782 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20902 | 0.20902 | 0.20902 | 0.0 | 0.60 Other | | 0.05332 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7772 ave 7772 max 7772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694002 ave 694002 max 694002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694002 Ave neighs/atom = 347.001 Neighbor list builds = 11 Dangerous builds = 0 161416.192341375 LAMMPS calculation completed