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 = 4.46879 4.46879 4.46879 Created orthogonal box = (0 0 0) to (44.6879 44.6879 44.6879) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000314951 secs Initial system volume: 89242.0183577871 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8708.8222 -8708.8222 -8784.5696 -8784.5696 293.15 293.15 89242.018 89242.018 906.58189 906.58189 1000 -8738.8343 -8738.8343 -8822.3793 -8822.3793 323.32757 323.32757 89342.422 89342.422 -95.179028 -95.179028 Loop time of 25.2705 on 1 procs for 1000 steps with 2000 atoms Performance: 3.419 ns/day, 7.020 hours/ns, 39.572 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.73 | 24.73 | 24.73 | 0.0 | 97.86 Neigh | 0.26655 | 0.26655 | 0.26655 | 0.0 | 1.05 Comm | 0.11145 | 0.11145 | 0.11145 | 0.0 | 0.44 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.12727 | 0.12727 | 0.12727 | 0.0 | 0.50 Other | | 0.03567 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12481 ave 12481 max 12481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63594e+06 ave 1.63594e+06 max 1.63594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1635938 Ave neighs/atom = 817.969 Neighbor list builds = 3 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8738.8343 -8738.8343 -8822.3793 -8822.3793 323.32757 323.32757 89342.422 89342.422 -95.179028 -95.179028 2000 -8809.7202 -8809.7202 -8886.7456 -8886.7456 298.09641 298.09641 89043.629 89043.629 -769.29479 -769.29479 Loop time of 25.6784 on 1 procs for 1000 steps with 2000 atoms Performance: 3.365 ns/day, 7.133 hours/ns, 38.943 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.749 | 24.749 | 24.749 | 0.0 | 96.38 Neigh | 0.49727 | 0.49727 | 0.49727 | 0.0 | 1.94 Comm | 0.18902 | 0.18902 | 0.18902 | 0.0 | 0.74 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.20746 | 0.20746 | 0.20746 | 0.0 | 0.81 Other | | 0.03553 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12187 ave 12187 max 12187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63997e+06 ave 1.63997e+06 max 1.63997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1639972 Ave nes/atom = 822.106 Neighbor list builds = 5 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8837.7831 -8837.7831 -8904.4727 -8904.4727 258.09552 258.09552 88888.873 88888.873 -198.35951 -198.35951 3000 -8834.863 -8834.863 -8902.1413 -8902.1413 260.37413 260.37413 88928.758 88928.758 -393.91437 -393.91437 Loop time of 24.0438 on 1 procs for 1000 steps with 2000 atoms Performance: 3.593 ns/day, 6.679 hours/ns, 41.591 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.523 | 23.523 | 23.523 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17761 | 0.17761 | 0.17761 | 0.0 | 0.74 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.26744 | 0.26744 | 0.26744 | 0.0 | 1.11 Other | | 0.07567 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12177 ave 12177 max 12177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64263e+06 ave 1.64263e+06 max 1.64263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1642634 Ave neighs/atom = 821.317 Neighbor list builds = 0 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8834.863 -8834.863 -8902.1413 -8902.1413 260.37413 260.37413 88928.758 88928.758 -393.91437 -393.91437 4000 -8840.1027 -8840.1027 -8904.8964 -8904.8964 250.75813 250.75813 88867.07 88867.07 127.06931 127.06931 Loop time of 24.6821 on 1 procs for 1000 steps with 2000 atoms Performance: 3.501 ns/day, 6.856 hours/ns, 40.515 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.283 | 24.283 | 24.283 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21685 | 0.21685 | 0.21685 | 0.0 | 0.88 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16663 | 0.16663 | 0.16663 | 0.0 | 0.68 Other | | 0.01582 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12191 ave 12191 max 12191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64316e+06 ave 1.64316e+06 max 1.64316e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1643164 Ave neighs/atom = 821.582 Neighbor list builds = 0 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8840.1027 -8840.1027 -8904.8964 -8904.8964 250.75813 250.75813 88867.07 88867.07 127.06931 127.06931 5000 -8837.8575 -8837.8575 -8904.6396 -8904.6396 258.45385 258.45385 88959.629 88959.629 -1177.4327 -1177.4327 Loop time of 25.1212 on 1 procs for 1000 steps with 2000 atoms Performance: 3.439 ns/day, 6.978 hoursurs/ns, 41.457 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.751 | 23.751 | 23.751 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18733 | 0.18733 | 0.18733 | 0.0 | 0.78 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.16752 | 0.16752 | 0.16752 | 0.0 | 0.69 Other | | 0.01557 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12145 ave 12145 max 12145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64275e+06 ave 1.64275e+06 max 1.64275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1642754 Ave neighs/atom = 821.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 289.859362351778, Press = -58.2389310421729 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8819.3979 -8819.3979 -8893.2687 -8893.2687 285.88775 285.88775 89017.033 89017.033 -878.30572 -878.30572 6000 -8816.548 -8816.548 -8893.5883 -8893.5883 298.15392 298.15392 88833.719 88833.719 1916.6549 1916.6549 Loop time of 25.0295 on 1 procs for 1000 steps with 2000 atoms Performance: 3.452 ns/day, 6.953 hours/ns, 39.953 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.525 | 24.525 | 24.525 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26741 | 0.26741 | 0.26741 | 0.0 | 1.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20102 | 0.20102 | 0.20102 | 0.0 | 0.80 Other | | 0.03569 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12161 ave 12161 max 12161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64137e+06 ave 1.64137e+06 max 1.64137e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1641372 Ave neighs/atom = 820.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.53059170602, Press = 26.3286941467676 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8816.548 -8816.548 -8893.5883 -8893.5883 298.15392 298.15392 88833.719 88833.719 1916.6549 1916.6549 7000 -8816.2595 -8816.2595 -8890.8445 -8890.8445 288.6516 288.6516 88968.582 88968.582 160.16462 160.16462 Loop time of 25.1588 on 1 procs for 1000 steps with 2000 atoms Performance: 3.434 ns/day, 6.989 hours/ns, 39.748 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.765 | 24.765 | 24.765 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16712 | 0.16712 | 0.16712 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1906 | 0.1906 | 0.1906 | 0.0 | 0.76 Other | | 0.03559 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12177 ave 12177 max 12177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64455e+06 ave 1.64455e+06 max 1.64455e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1644548 Ave neighs/atom = 822.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.921414636137, Press = 12.0670038259216 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8816.2595 -8816.2595 -8890.8445 -8890.8445 288.6516 288.6516 88968.582 88968.582 160.16462 160.16462 8000 -8817.6538 -8817.6538 -8893.6557 -8893.6557 294.13513 294.13513 89025.647 89025.647 -884.79653 -884.79653 Loop time of 24.8325 on 1 procs for 1000 steps with 2000 atoms Performance: 3.479 ns/day, 6.898 hours/ns, 40.270 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.409 | 24.409 | 24.409 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.237 | 0.237 | 0.237 | 0.0 | 0.95 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1709 | 0.1709 | 0.1709 | 0.0 | 0.69 Other | | 0.01555 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12151 ave 12151 max 12151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64241e+06 ave 1.64241e+06 max 1.64241e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1642406 Ave neighs/atom = 821.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.29391701293, Press = 1.63695626891359 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8817.6538 -8817.6538 -8893.6557 -8893.6557 294.13513 294.13513 89025.647 89025.647 -884.79653 -884.79653 9000 -8819.6052 -8819.6052 -8893.1697 -8893.1697 284.70203 284.70203 88925.501 88925.501 577.8745 577.8745 Loop time of 24.6514 on 1 procs for 1000 steps with 2000 atoms Performance: 3.505 ns/day, 6.848 hours/ns, 40.566 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.207 | 24.207 | 24.207 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18813 | 0.18813 | 0.18813 | 0.0 | 0.76 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24064 | 0.24064 | 0.24064 | 0.0 | 0.98 Other | | 0.01553 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12165 ave 12165 max 12165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64088e+06 ave 1.64088e+06 max 1.64088e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1640880 Ave neighs/atom = 820.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.770838825561, Press = 3.93299587570215 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8819.6052 -8819.6052 -8893.1697 -8893.1697 284.70203 284.70203 88925.501 88925.501 577.8745 577.8745 10000 -8817.3928 -8817.3928 -8895.2819 -8895.2819 301.43878 301.43878 88908.954 88908.954 655.4116 655.4116 Loop time of 24.0817 on 1 procs for 1000 steps with 2000 atoms Performance: 3.588 ns/day, 6.689 hours/ns, 41.525 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.739 | 23.739 | 23.739 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13393 | 0.13393 | 0.13393 | 0.0 | 0.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17285 | 0.17285 | 0.17285 | 0.0 | 0.72 Other | | 0.03566 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12161 ave 12161 max 12161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6432e+06 ave 1.6432e+06 max 1.6432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1643200 Ave neighs/atom = 821.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.471060322966, Press = 3.69839294498148 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8817.3928 -8817.3928 -8895.2819 -8895.2819 301.43878 301.43878 88908.954 88908.954 655.4116 655.4116 11000 -8817.3243 -8817.3243 -8892.2597 -8892.2597 290.00807 290.00807 88992.807 88992.807 -302.13812 -302.13812 Loop time of 25.1402 on 1 procs for 1000 steps with 2000 atoms Performance: 3.437 ns/day, 6.983 hours/ns, 39.777 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.745 | 24.745 | 24.745 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14838 | 0.14838 | 0.14838 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23112 | 0.23112 | 0.23112 | 0.0 | 0.92 Other | | 0.01563 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12203 ave 12203 max 12203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64387e+06 ave 1.64387e+06 max 1.64387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1643870 Ave neighs/atom = 821.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.119020756891, Press = 3.90774867149339 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8817.3243 -8817.3243 -8892.2597 -8892.2597 290.00807 290.00807 88992.807 88992.807 -302.13812 -302.13812 12000 -8817.9869 -8817.9869 -8891.4298 -8891.4298 284.23172 284.23172 89015.555 89015.555 -595.59606 -595.59606 Loop time of 25.3484 on 1 procs for 1000 steps with 2000 atoms Performance: 3.408 ns/day, 7.041 hours/ns, 39.450 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.89 | 24.89 | 24.89 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20764 | 0.20764 | 0.20764 | 0.0 | 0.82 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17481 | 0.17481 | 0.17481 | 0.0 | 0.69 Other | | 0.0757 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12171 ave 12171 max 12171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6424e+06 ave 1.6424e+06 max 1.6424e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1642400 Ave neighs/atom = 821.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.806079730218, Press = -1.10932752023922 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8817.9869 -8817.9869 -8891.4298 -8891.4298 284.23172 284.23172 89015.555 89015.555 -595.59606 -595.59606 13000 -8814.7409 -8814.7409 -8890.2356 -8890.2356 292.17231 292.17231 88913.48 88913.48 1036.1253 1036.1253 Loop time of 24.2306 on 1 procs for 1000 steps with 2000 atoms Performance: 3.566 ns/day, 6.731 hours/ns, 41.270 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.779 | 23.779 | 23.779 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1666 | 0.1666 | 0.1666 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22979 | 0.22979 | 0.22979 | 0.0 | 0.95 Other | | 0.05536 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12151 ave 12151 max 12151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64129e+06 ave 1.64129e+06 max 1.64129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1641292 Ave neighs/atom = 820.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.634140551057, Press = 1.78338955195638 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8814.7409 -8814.7409 -8890.2356 -8890.2356 292.17231 292.17231 88913.48 88913.48 1036.1253 1036.1253 14000 -8818.9638 -8818.9638 -8894.5372 -8894.5372 292.47663 292.47663 88975.241 88975.241 -251.17626 -251.17626 Loop time of 24.9779 on 1 procs for 1000 steps with 2000 atoms Performance: 3.459 ns/day, 6.938 hours/ns, 40.035 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.443 | 24.443 | 24.443 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24754 | 0.24754 | 0.24754 | 0.0 | 0.99 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25232 | 0.25232 | 0.25232 | 0.0 | 1.01 Other | | 0.03553 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12185 ave 12185 max 12185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64357e+06 ave 1.64357e+06 max 1.64357e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1643566 Ave neighs/atom = 821.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842379119263, Press = 3.10029665353632 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8818.9638 -8818.9638 -8894.5372 -8894.5372 292.47663 292.47663 88975.241 88975.241 -251.17626 -251.17626 15000 -8814.3813 -8814.3813 -8891.5619 -8891.5619 298.69699 298.69699 89028.058 89028.058 -695.63763 -695.63763 Loop time of 23.1735 on 1 procs for 1000 steps with 2000 atoms Performance: 3.728 ns/day, 6.437 hours/ns, 43.153 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.717 | 22.717 | 22.717 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17989 | 0.17989 | 0.17989 | 0.0 | 0.78 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24135 | 0.24135 | 0.24135 | 0.0 | 1.04 Other | | 0.03566 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12177 ave 12177 max 12177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64249e+06 ave 1.64249e+06 max 1.64249e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1642486 Ave neighs/atom = 821.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.071310345418, Press = -0.306664337539084 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8814.3813 -8814.3813 -8891.5619 -8891.5619 298.69699 298.69699 89028.058 89028.058 -695.63763 -695.63763 16000 -8820.0284 -8820.0284 -8894.8033 -8894.8033 289.38668 289.38668 88842.121 88842.121 1651.9665 1651.9665 Loop time of 23.1503 on 1 procs for 1000 steps with 2000 atoms Performance: 3.732 ns/day, 6.431 hours/ns, 43.196 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.883 | 22.883 | 22.883 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070781 | 0.070781 | 0.070781 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16122 | 0.16122 | 0.16122 | 0.0 | 0.70 Other | | 0.03545 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12141 ave 12141 max 12141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64174e+06 ave 1.64174e+06 max 1.64174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1641744 Ave neighs/atom = 820.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.039414402208, Press = 1.11002580182275 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8820.0284 -8820.0284 -8894.8033 -8894.8033 289.38668 289.38668 88842.121 88842.121 1651.9665 1651.9665 17000 -8815.8134 -8815.8134 -8893.174 -8893.174 299.39351 299.39351 88985.923 88985.923 -246.71847 -246.71847 Loop time of 21.2621 on 1 procs for 1000 steps with 2000 atoms Performanerformance: 3.972 ns/day, 6.043 hours/ns, 45.968 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.39 | 21.39 | 21.39 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14767 | 0.14767 | 0.14767 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18112 | 0.18112 | 0.18112 | 0.0 | 0.83 Other | | 0.03573 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12191 ave 12191 max 12191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64183e+06 ave 1.64183e+06 max 1.64183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1641832 Ave neighs/atom = 820.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.537511631393, Press = -0.243152413993457 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8827.0678 -8827.0678 -8897.8294 -8897.8294 273.85472 273.85472 88910.895 88910.895 320.30843 320.30843 18000 -8826.8158 -8826.8158 -8898.795 -8898.795 278.56719 278.56719 88960.815 88960.815 -488.19261 -488.19261 Loop time of 22.9921 on 1 procs for 1000 steps with 2000 atoms Performance: 3.758 ns/day, 6.387 hours/ns, 43.493 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.599 | 22.599 | 22.599 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16712 | 0.16712 | 0.16712 | 0.0 | 0.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19052 | 0.19052 | 0.19052 | 0.0 | 0.83 Other | | 0.03568 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12193 ave 12193 max 12193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64219e+06 ave 1.64219e+06 max 1.64219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1642190 Ave neighs/atom = 821.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.523511250677, Press = 0.647564026338221 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8826.8158 -8826.8158 -8898.795 -8898.795 278.56719 278.56719 88960.815 88960.815 -488.19261 -488.19261 19000 -8830.2363 -8830.2363 -8900.2908 -8900.2908 271.11794 271.11794 88867.842 88867.842 601.57046 601.57046 Loop time of 20.0239 on 1 procs for 1000 steps with 2000 atoms Performance: 4.315 ns/day, 5.562 hours/ns, 49.940 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.729 | 19.729 | 19.729 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10634 | 0.10634 | 0.10634 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15293 | 0.15293 | 0.15293 | 0.0 | 0.76 Other | | 0.03585 | | | 0.18 Nlocal: 2000 ave 2000 ma0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12105 ave 12105 max 12105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63524e+06 ave 1.63524e+06 max 1.63524e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1635238 Ave neighs/atom = 817.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.01565848194, Press = 0.288665227596064 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8807.464 -8807.464 -8894.2919 -8894.2919 336.0326 336.0326 89111.659 89111.659 -1831.3713 -1831.3713 20000 -8809.1746 -8809.1746 -8894.2311 -8894.2311 329.17728 329.17728 88924.765 88924.765 744.20775 744.20775 Loop time of 20.2584 on 1 procs for 1000 steps with 2000 atoms Performance: 4.265 ns/day, 5.627 hours/ns, 49.362 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.933 | 19.933 | 19.933 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12643 | 0.12643 | 0.12643 | 0.0 | 0.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18282 | 0.18282 | 0.18282 | 0.0 | 0.90 Other | | 0.01567 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12099 ave 12099 max 12099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.632e+06 ave 1.632e+06 max 1.632e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1632002 Ave neighs/atom = 816.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.097320055656, Press = 1.07482282076427 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8809.1746 -8809.1746 -8894.2311 -8894.2311 329.17728 329.17728 88924.765 88924.765 744.20775 744.20775 21000 -8809.3641 -8809.3641 -8896.9569 -8896.9569 338.99339 338.99339 88992.104 88992.104 -306.61936 -306.61936 Loop time of 21.1254 on 1 procs for 1000 steps with 2000 atoms Performance: 4.090 ns/day, 5.868 hours/ns, 47.336 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 | 20.76 | 20.76 | 20.76 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14634 | 0.14634 | 0.14634 | 0.0 | 0.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20324 | 0.20324 | 0.20324 | 0.0 | 0.96 Other | | 0.01579 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12103 ave 12103 max 12103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63627e+06 ave 1.63627e+06 max 1.63627e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1636268 Ave neighs/atom = 818.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.329937016128, Press = -0.399136694080631 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_ v_P_metal 21000 -8823.5165 -8823.5165 -8902.2152 -8902.2152 304.57206 304.57206 88869.452 88869.452 682.44509 682.44509 22000 -8817.1167 -8817.1167 -8899.507 -8899.507 318.85901 318.85901 88876.68 88876.68 955.38428 955.38428 Loop time of 19.7999 on 1 procs for 1000 steps with 2000 atoms Performance: 4.364 ns/day, 5.500 hours/ns, 50.505 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 | 19.457 | 19.457 | 19.457 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11607 | 0.11607 | 0.11607 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21147 | 0.21147 | 0.21147 | 0.0 | 1.07 Other | | 0.01556 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12105 ave 12105 max 12105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63729e+06 ave 1.63729e+06 max 1.63729e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1637294 Ave neighs/atom = 818.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.355910013321, Press = 1.02850051958823 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8817.1167 -8817.1167 -8899.507 -8899.507 318.85901 318.85901 88876.68 88876.68 955.38428 955.38428 23000 -8820.3221 -8820.3221 -8900.6102 -8900.6102 310.72316 310.72316 88816.589 88816.589 1754.3 1754.3 Loop time of 21.1562 on 1 procs for 1000 steps with 2000 atoms Performance: 4.084 ns/day, 5.877 hours/ns, 47.267 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 | 20.803 | 20.803 | 20.803 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12656 | 0.12656 | 0.12656 | 0.0 | 0.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15121 | 0.15121 | 0.15121 | 0.0 | 0.71 Other | | 0.07577 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12131 ave 12131 max 12131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63696e+06 ave 1.63696e+06 max 1.63696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1636958 Ave neighs/atom = 818.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.32417573947, Press = 1.18982268876144 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8820.3221 -8820.3221 -8900.6102 -8900.6102 310.72316 310.72316 88816.589 88816.589 1754.3 1754.3 24000 -8823.5029 -8823.5029 -8902.3798 -8902.3798 305.26172 305.26172 88810.165 88810.165 1767.5522 1767.5522 Loop time of 21.0566 on 1 procs for 1000 steps with 2000 atoms Performance: 4.103 ns/day, 5.849 hours/ns, 47.491 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 | 20.662 | 20.662 | 20.662 | 0. 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16739 | 0.16739 | 0.16739 | 0.0 | 0.79 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23194 | 0.23194 | 0.23194 | 0.0 | 1.09 Other | | 0.01581 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12175 ave 12175 max 12175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64258e+06 ave 1.64258e+06 max 1.64258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1642582 Ave neighs/atom = 821.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.48021891321, Press = 0.385732669154995 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8828.8615 -8828.8615 -8899.6019 -8899.6019 273.77266 273.77266 88930.715 88930.715 -207.67987 -207.67987 25000 -8826.4172 -8826.4172 -8899.7869 -8899.7869 283.9483 283.9483 88880.245 88880.245 534.89585 534.89585 Loop time of 21.2513 on 1 procs for 1000 steps with 2000 atoms Performance: 4.066 ns/day, 5.903 hours/ns, 47.056 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 | 20.977 | 20.977 | 20.977 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10643 | 0.10643 | 0.10643 | 0.0 | 0.50 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13146 | 0.13146 | 0.13146 | 0.0 | 0.62 Other | | 0.03585 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12179 ave 12179 max 12179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64164e+06 ave 1.64164e+06 max 1.64164e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1641636 Ave neighs/atom = 820.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.562462397112, Press = 0.766446535922218 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8826.4172 -8826.4172 -8899.7869 -8899.7869 283.9483 283.9483 88880.245 88880.245 534.89585 534.89585 26000 -8829.3308 -8829.3308 -8899.6412 -8899.6412 272.10836 272.10836 88858.421 88858.421 909.74969 909.74969 Loop time of 19.5749 on 1 procs for 1000 steps with 2000 atoms Performance: 4.414 ns/day, 5.437 hours/ns, 51.086 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.222 | 19.222 | 19.222 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12638 | 0.12638 | 0.12638 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17043 | 0.17043 | 0.17043 | 0.0 | 0.87 Other | | 0.05561 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12199 ave 12199 max 12199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64284e+06 ave 1.64284e+06 max 1.64284e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1642838 Ave neighs/atom = 821.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.532789037832, Press = -0.179864266175499 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8829.3308 -8829.3308 -8899.6412 -8899.6412 272.10836 272.10836 88858.421 88858.421 909.74969 909.74969 27000 -8826.8555 -8826.8555 -8898.9892 -8898.9892 279.16471 279.16471 89008.324 89008.324 -1204.7119 -1204.7119 Loop time of 23.7999 on 1 procs for 1000 steps with 2000 atoms Performance: 3.630 ns/day, 6.611 hours/ns, 42.017 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.448 | 23.448 | 23.448 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10712 | 0.10712 | 0.10712 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18938 | 0.18938 | 0.18938 | 0.0 | 0.80 Other | | 0.05578 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12207 ave 12207 max 12207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64293e+06 ave 1.64293e+06 max 1.64293e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1642926 Ave neighs/atom = 821.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.507323744201, Press = -0.250073876693387 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8826.8555 -8826.8555 -8898.9892 -8898.9892 279.16471 279.16471 89008.324 89008.324 -1204.7119 -1204.7119 28000 -8833.2319 -8833.2319 -8900.3592 -8900.3592 259.78975 259.78975 88941.148 88941.148 -411.32641 -411.32641 Loop time of 22.4546 on 1 procs for 1000 steps with 2000 atoms Performance: 3.848 ns/day, 6.237 hours/ns, 44.534 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.154 | 22.154 | 22.154 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13666 | 0.13666 | 0.13666 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12822 | 0.12822 | 0.12822 | 0.0 | 0.57 Other | | 0.03558 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12187 ave 12187 max 12187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6404e+06 ave 1.6404e+06 max 1.6404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1640396 Ave neighs/atom = 820.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404243300528, Press = 1.07662095094326 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8833.2319 -8833.2319 -8900.3592 -8900.3592 259.78975 259.78975 88941.148 88941.148 -411.32641 -411.32641 29000 -8828.5636 -8828.5636 -8899.8317 -8899.8317 275.81495 275.81495 88849.229 88849.229 974.40896 974.40896 Loop time of 23.1936 on 1 procs for 1000 steps with 2000 atoms Performance: 3.725 ns/day, 6.443 hours/ns, 43.115 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.883 | 22.883 | 22.883 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12707 | 0.12707 | 0.12707 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13819 | 0.13819 | 0.13819 | 0.0 | 0.60 Other | | 0.04572 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12163 ave 12163 max 12163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64136e+06 ave 1.64136e+06 max 1.64136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1641364 Ave neighs/atom = 820.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.332875049442, Press = 0.326089049464743 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8828.5636 -8828.5636 -8899.8317 -8899.8317 275.81495 275.81495 88849.229 88849.229 974.40896 974.40896 30000 -8833.8266 -8833.8266 -8901.7266 -8901.7266 262.78022 262.78022 88885.625 88885.625 282.15084 282.15084 Loop time of 22.185 on 1 procs for 1000 steps with 2000 atoms Performance: 3.895 ns/day, 6.162 hours/ns, 45.076 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.719 | 21.719 | 21.719 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12743 | 0.12743 | 0.12743 | 0.0 | 0.57 Output | 0.020056 | 0.020056 | 0.020056 | 0.0 | 0.09 Modify | 0.28284 | 0.28284 | 0.28284 | 0.0 | 1.27 Other | | 0.03551 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12187 ave 12187 max 12187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64313e+06 ave 1.64313e+06 max 1.64313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1643126 Ave neighs/atom = 821.563 Neighbor list builds = 0 Dangerous builds = 0 88919.8749417591 LAMMPS calculation completed