LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.497475 49.497475 49.497475) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 121268.813318623 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8029.1439 -8029.1439 -8160 -8160 253.15 253.15 121268.81 121268.81 1152.5622 1152.5622 1000 -7880.5102 -7880.5102 -8022.472 -8022.472 274.63472 274.63472 123764.56 123764.56 508.08097 508.08097 Loop time of 60.1601 on 1 procs for 1000 steps with 4000 atoms Performance: 1.436 ns/day, 16.711 hours/ns, 16.622 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.946 | 59.946 | 59.946 | 0.0 | 99.64 Neigh | 0.019559 | 0.019559 | 0.019559 | 0.0 | 0.03 Comm | 0.034499 | 0.034499 | 0.034499 | 0.0 | 0.06 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.14332 | 0.14332 | 0.14332 | 0.0 | 0.24 Other | | 0.01648 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283402.0 ave 283402 max 283402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283402 Ave neighs/atom = 70.850500 Neighbor list builds = 2 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7880.5102 -7880.5102 -8022.472 -8022.472 274.63472 274.63472 123764.56 123764.56 508.08097 508.08097 2000 -7890.6261 -7890.6261 -8023.1052 -8023.1052 256.28981 256.28981 123919.16 123919.16 -66.556786 -66.556786 Loop time of 57.7137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.497 ns/day, 16.032 hours/ns, 17.327 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.492 | 57.492 | 57.492 | 0.0 | 99.62 Neigh | 0.030481 | 0.030481 | 0.030481 | 0.0 | 0.05 Comm | 0.033876 | 0.033876 | 0.033876 | 0.0 | 0.06 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.14167 | 0.14167 | 0.14167 | 0.0 | 0.25 Other | | 0.01607 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284882.0 ave 284882 max 284882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284882 Ave neighs/atom = 71.220500 Neighbor list builds = 3 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7890.6261 -7890.6261 -8023.1052 -8023.1052 256.28981 256.28981 123919.16 123919.16 -66.556786 -66.556786 3000 -7884.5478 -7884.5478 -8018.4232 -8018.4232 258.99109 258.99109 124082.67 124082.67 -294.57555 -294.57555 Loop time of 56.6713 on 1 procs for 1000 steps with 4000 atoms Performance: 1.525 ns/day, 15.742 hours/ns, 17.646 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.474 | 56.474 | 56.474 | 0.0 | 99.65 Neigh | 0.0085799 | 0.0085799 | 0.0085799 | 0.0 | 0.02 Comm | 0.033319 | 0.033319 | 0.033319 | 0.0 | 0.06 Output | 4.94e-05 | 4.94e-05 | 4.94e-05 | 0.0 | 0.00 Modify | 0.13971 | 0.13971 | 0.13971 | 0.0 | 0.25 Other | | 0.01592 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285686.0 ave 285686 max 285686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285686 Ave neighs/atom = 71.421500 Neighbor list builds = 1 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7884.5478 -7884.5478 -8018.4232 -8018.4232 258.99109 258.99109 124082.67 124082.67 -294.57555 -294.57555 4000 -7893.1713 -7893.1713 -8020.6732 -8020.6732 246.66104 246.66104 123936.33 123936.33 35.41123 35.41123 Loop time of 59.3092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.457 ns/day, 16.475 hours/ns, 16.861 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.096 | 59.096 | 59.096 | 0.0 | 99.64 Neigh | 0.019644 | 0.019644 | 0.019644 | 0.0 | 0.03 Comm | 0.034509 | 0.034509 | 0.034509 | 0.0 | 0.06 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.14306 | 0.14306 | 0.14306 | 0.0 | 0.24 Other | | 0.0164 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286376.0 ave 286376 max 286376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286376 Ave neighs/atom = 71.594000 Neighbor list builds = 2 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7893.1713 -7893.1713 -8020.6732 -8020.6732 246.66104 246.66104 123936.33 123936.33 35.41123 35.41123 5000 -7888.0426 -7888.0426 -8021.9931 -8021.9931 259.13633 259.13633 123983.25 123983.25 -143.41618 -143.41618 Loop time of 118.128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.731 ns/day, 32.813 hours/ns, 8.465 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.89 | 117.89 | 117.89 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047643 | 0.047643 | 0.047643 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.1698 | 0.1698 | 0.1698 | 0.0 | 0.14 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284926.0 ave 284926 max 284926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284926 Ave neighs/atom = 71.231500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 260.508431614414, Press = -84.3656260908436 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7888.0426 -7888.0426 -8021.9931 -8021.9931 259.13633 259.13633 123983.25 123983.25 -143.41618 -143.41618 6000 -7897.2853 -7897.2853 -8025.9138 -8025.9138 248.84047 248.84047 123844.35 123844.35 55.72873 55.72873 Loop time of 139.87 on 1 procs for 1000 steps with 4000 atoms Performance: 0.618 ns/day, 38.853 hours/ns, 7.150 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.39 | 139.39 | 139.39 | 0.0 | 99.66 Neigh | 0.031967 | 0.031967 | 0.031967 | 0.0 | 0.02 Comm | 0.060984 | 0.060984 | 0.060984 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.34372 | 0.34372 | 0.34372 | 0.0 | 0.25 Other | | 0.03838 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286174.0 ave 286174 max 286174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286174 Ave neighs/atom = 71.543500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.63728925809, Press = 1.16530964638207 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7897.2853 -7897.2853 -8025.9138 -8025.9138 248.84047 248.84047 123844.35 123844.35 55.72873 55.72873 7000 -7893.2456 -7893.2456 -8024.2388 -8024.2388 253.41516 253.41516 123807.25 123807.25 297.31625 297.31625 Loop time of 139.865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.618 ns/day, 38.851 hours/ns, 7.150 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.36 | 139.36 | 139.36 | 0.0 | 99.64 Neigh | 0.072292 | 0.072292 | 0.072292 | 0.0 | 0.05 Comm | 0.088719 | 0.088719 | 0.088719 | 0.0 | 0.06 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.32772 | 0.32772 | 0.32772 | 0.0 | 0.23 Other | | 0.01888 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285538.0 ave 285538 max 285538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285538 Ave neighs/atom = 71.384500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.269036129189, Press = -8.14426523927396 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7893.2456 -7893.2456 -8024.2388 -8024.2388 253.41516 253.41516 123807.25 123807.25 297.31625 297.31625 8000 -7893.5497 -7893.5497 -8022.2824 -8022.2824 249.04212 249.04212 124110.51 124110.51 -700.97758 -700.97758 Loop time of 141.611 on 1 procs for 1000 steps with 4000 atoms Performance: 0.610 ns/day, 39.336 hours/ns, 7.062 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 | 141.11 | 141.11 | 141.11 | 0.0 | 99.64 Neigh | 0.086459 | 0.086459 | 0.086459 | 0.0 | 0.06 Comm | 0.078086 | 0.078086 | 0.078086 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.31105 | 0.31105 | 0.31105 | 0.0 | 0.22 Other | | 0.02824 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285740.0 ave 285740 max 285740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285740 Ave neighs/atom = 71.435000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.290671402124, Press = 1.22841979079583 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7893.5497 -7893.5497 -8022.2824 -8022.2824 249.04212 249.04212 124110.51 124110.51 -700.97758 -700.97758 9000 -7898.2433 -7898.2433 -8026.6057 -8026.6057 248.32582 248.32582 123718.72 123718.72 471.61009 471.61009 Loop time of 139.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.618 ns/day, 38.840 hours/ns, 7.152 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.38 | 139.38 | 139.38 | 0.0 | 99.68 Neigh | 0.071604 | 0.071604 | 0.071604 | 0.0 | 0.05 Comm | 0.038657 | 0.038657 | 0.038657 | 0.0 | 0.03 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.3147 | 0.3147 | 0.3147 | 0.0 | 0.23 Other | | 0.01817 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284962.0 ave 284962 max 284962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284962 Ave neighs/atom = 71.240500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.106710692872, Press = 1.30227547288815 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7898.2433 -7898.2433 -8026.6057 -8026.6057 248.32582 248.32582 123718.72 123718.72 471.61009 471.61009 10000 -7899.828 -7899.828 -8028.6595 -8028.6595 249.23319 249.23319 123895.1 123895.1 -297.52018 -297.52018 Loop time of 142.048 on 1 procs for 1000 steps with 4000 atoms Performance: 0.608 ns/day, 39.458 hours/ns, 7.040 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.57 | 141.57 | 141.57 | 0.0 | 99.66 Neigh | 0.042341 | 0.042341 | 0.042341 | 0.0 | 0.03 Comm | 0.038092 | 0.038092 | 0.038092 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.36244 | 0.36244 | 0.36244 | 0.0 | 0.26 Other | | 0.03815 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285378.0 ave 285378 max 285378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285378 Ave neighs/atom = 71.344500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 252.985692394166, Press = -4.07239972982662 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7899.828 -7899.828 -8028.6595 -8028.6595 249.23319 249.23319 123895.1 123895.1 -297.52018 -297.52018 11000 -7894.6012 -7894.6012 -8024.2894 -8024.2894 250.89066 250.89066 123900.26 123900.26 8.0376094 8.0376094 Loop time of 142.916 on 1 procs for 1000 steps with 4000 atoms Performance: 0.605 ns/day, 39.699 hours/ns, 6.997 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.45 | 142.45 | 142.45 | 0.0 | 99.67 Neigh | 0.062246 | 0.062246 | 0.062246 | 0.0 | 0.04 Comm | 0.10307 | 0.10307 | 0.10307 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.28305 | 0.28305 | 0.28305 | 0.0 | 0.20 Other | | 0.01831 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285026.0 ave 285026 max 285026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285026 Ave neighs/atom = 71.256500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 252.934124884852, Press = 1.00301808019955 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7894.6012 -7894.6012 -8024.2894 -8024.2894 250.89066 250.89066 123900.26 123900.26 8.0376094 8.0376094 12000 -7891.9901 -7891.9901 -8024.6326 -8024.6326 256.60586 256.60586 123825.65 123825.65 263.53115 263.53115 Loop time of 139.255 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.682 hours/ns, 7.181 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.78 | 138.78 | 138.78 | 0.0 | 99.66 Neigh | 0.052482 | 0.052482 | 0.052482 | 0.0 | 0.04 Comm | 0.068431 | 0.068431 | 0.068431 | 0.0 | 0.05 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.3331 | 0.3331 | 0.3331 | 0.0 | 0.24 Other | | 0.01817 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285572.0 ave 285572 max 285572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285572 Ave neighs/atom = 71.393000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.108980997049, Press = -1.34959001259866 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7891.9901 -7891.9901 -8024.6326 -8024.6326 256.60586 256.60586 123825.65 123825.65 263.53115 263.53115 13000 -7890.4209 -7890.4209 -8022.8588 -8022.8588 256.21013 256.21013 124011.56 124011.56 -310.13612 -310.13612 Loop time of 141.654 on 1 procs for 1000 steps with 4000 atoms Performance: 0.610 ns/day, 39.348 hours/ns, 7.059 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.32 | 141.32 | 141.32 | 0.0 | 99.76 Neigh | 0.022056 | 0.022056 | 0.022056 | 0.0 | 0.02 Comm | 0.038294 | 0.038294 | 0.038294 | 0.0 | 0.03 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.25945 | 0.25945 | 0.25945 | 0.0 | 0.18 Other | | 0.01806 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286114.0 ave 286114 max 286114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286114 Ave neighs/atom = 71.528500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.083273692315, Press = -0.624334490175948 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7890.4209 -7890.4209 -8022.8588 -8022.8588 256.21013 256.21013 124011.56 124011.56 -310.13612 -310.13612 14000 -7892.8557 -7892.8557 -8023.766 -8023.766 253.25479 253.25479 123893.56 123893.56 75.364332 75.364332 Loop time of 143.323 on 1 procs for 1000 steps with 4000 atoms Performance: 0.603 ns/day, 39.812 hours/ns, 6.977 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.18 | 141.18 | 141.18 | 0.0 | 99.52 Neigh | 0.10312 | 0.10312 | 0.10312 | 0.0 | 0.07 Comm | 0.11966 | 0.11966 | 0.11966 | 0.0 | 0.08 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.35145 | 0.35145 | 0.35145 | 0.0 | 0.25 Other | | 0.1081 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285064.0 ave 285064 max 285064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285064 Ave neighs/atom = 71.266000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.269957186183, Press = 2.40033712219525 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7874.2739 -7874.2739 -8011.8534 -8011.8534 266.15687 266.15687 124032.72 124032.72 365.52269 365.52269 15000 -7870.4068 -7870.4068 -8012.5812 -8012.5812 275.046 275.046 124153.73 124153.73 -130.56311 -130.56311 Loop time of 135.334 on 1 procs for 1000 steps with 4000 atoms Performance: 0.638 ns/day, 37.593 hours/ns, 7.389 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 | 134.82 | 134.82 | 134.82 | 0.0 | 99.62 Neigh | 0.034034 | 0.034034 | 0.034034 | 0.0 | 0.03 Comm | 0.13918 | 0.13918 | 0.13918 | 0.0 | 0.10 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.30112 | 0.30112 | 0.30112 | 0.0 | 0.22 Other | | 0.04221 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284082.0 ave 284082 max 284082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284082 Ave neighs/atom = 71.020500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.270978331024, Press = -0.24300286992133 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7870.4068 -7870.4068 -8012.5812 -8012.5812 275.046 275.046 124153.73 124153.73 -130.56311 -130.56311 16000 -7873.473 -7873.473 -8014.4567 -8014.4567 272.74264 272.74264 124030.49 124030.49 200.59446 200.59446 Loop time of 135.401 on 1 procs for 1000 steps with 4000 atoms Performance: 0.638 ns/day, 37.611 hours/ns, 7.385 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.87 | 134.87 | 134.87 | 0.0 | 99.61 Neigh | 0.02765 | 0.02765 | 0.02765 | 0.0 | 0.02 Comm | 0.054877 | 0.054877 | 0.054877 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.43342 | 0.43342 | 0.43342 | 0.0 | 0.32 Other | | 0.01829 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284008.0 ave 284008 max 284008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284008 Ave neighs/atom = 71.002000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.255841246626, Press = 0.571700472471238 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7873.473 -7873.473 -8014.4567 -8014.4567 272.74264 272.74264 124030.49 124030.49 200.59446 200.59446 17000 -7873.4949 -7873.4949 -8016.0349 -8016.0349 275.75331 275.75331 124104.38 124104.38 -169.83104 -169.83104 Loop time of 134.065 on 1 procs for 1000 steps with 4000 atoms Performance: 0.644 ns/day, 37.240 hours/ns, 7.459 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.62 | 133.62 | 133.62 | 0.0 | 99.67 Neigh | 0.070198 | 0.070198 | 0.070198 | 0.0 | 0.05 Comm | 0.03876 | 0.03876 | 0.03876 | 0.0 | 0.03 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.29955 | 0.29955 | 0.29955 | 0.0 | 0.22 Other | | 0.038 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284508.0 ave 284508 max 284508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284508 Ave neighs/atom = 71.127000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.236318018962, Press = -0.365014253342189 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7873.4949 -7873.4949 -8016.0349 -8016.0349 275.75331 275.75331 124104.38 124104.38 -169.83104 -169.83104 18000 -7870.9531 -7870.9531 -8013.9694 -8013.9694 276.67467 276.67467 124004.09 124004.09 376.41488 376.41488 Loop time of 135.037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.640 ns/day, 37.510 hours/ns, 7.405 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 | 134.42 | 134.42 | 134.42 | 0.0 | 99.54 Neigh | 0.071772 | 0.071772 | 0.071772 | 0.0 | 0.05 Comm | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.09 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.36391 | 0.36391 | 0.36391 | 0.0 | 0.27 Other | | 0.06392 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284288.0 ave 284288 max 284288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284288 Ave neighs/atom = 71.072000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.231738850077, Press = -0.499498797766928 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7870.9531 -7870.9531 -8013.9694 -8013.9694 276.67467 276.67467 124004.09 124004.09 376.41488 376.41488 19000 -7871.4838 -7871.4838 -8012.7059 -8012.7059 273.2037 273.2037 124200.77 124200.77 -331.92189 -331.92189 Loop time of 136.322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.634 ns/day, 37.867 hours/ns, 7.336 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 | 135.82 | 135.82 | 135.82 | 0.0 | 99.63 Neigh | 0.090797 | 0.090797 | 0.090797 | 0.0 | 0.07 Comm | 0.15175 | 0.15175 | 0.15175 | 0.0 | 0.11 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.24274 | 0.24274 | 0.24274 | 0.0 | 0.18 Other | | 0.01837 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283872.0 ave 283872 max 283872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283872 Ave neighs/atom = 70.968000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.200979432816, Press = 1.8692386313834 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7871.4838 -7871.4838 -8012.7059 -8012.7059 273.2037 273.2037 124200.77 124200.77 -331.92189 -331.92189 20000 -7872.141 -7872.141 -8011.4477 -8011.4477 269.49826 269.49826 124215.31 124215.31 -319.76177 -319.76177 Loop time of 134.201 on 1 procs for 1000 steps with 4000 atoms Performance: 0.644 ns/day, 37.278 hours/ns, 7.452 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.69 | 133.69 | 133.69 | 0.0 | 99.62 Neigh | 0.070943 | 0.070943 | 0.070943 | 0.0 | 0.05 Comm | 0.058885 | 0.058885 | 0.058885 | 0.0 | 0.04 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.36297 | 0.36297 | 0.36297 | 0.0 | 0.27 Other | | 0.01797 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283872.0 ave 283872 max 283872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283872 Ave neighs/atom = 70.968000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.18181624906, Press = -1.55649624933914 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7872.141 -7872.141 -8011.4477 -8011.4477 269.49826 269.49826 124215.31 124215.31 -319.76177 -319.76177 21000 -7873.3 -7873.3 -8014.6687 -8014.6687 273.48731 273.48731 124027.61 124027.61 259.58829 259.58829 Loop time of 133.267 on 1 procs for 1000 steps with 4000 atoms Performance: 0.648 ns/day, 37.018 hours/ns, 7.504 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.69 | 132.69 | 132.69 | 0.0 | 99.56 Neigh | 0.040991 | 0.040991 | 0.040991 | 0.0 | 0.03 Comm | 0.11853 | 0.11853 | 0.11853 | 0.0 | 0.09 Output | 0.023086 | 0.023086 | 0.023086 | 0.0 | 0.02 Modify | 0.34147 | 0.34147 | 0.34147 | 0.0 | 0.26 Other | | 0.0564 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283064.0 ave 283064 max 283064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283064 Ave neighs/atom = 70.766000 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.171317583939, Press = 0.611176820648498 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7873.3 -7873.3 -8014.6687 -8014.6687 273.48731 273.48731 124027.61 124027.61 259.58829 259.58829 22000 -7873.7664 -7873.7664 -8015.3373 -8015.3373 273.87854 273.87854 124256.24 124256.24 -684.23815 -684.23815 Loop time of 129.935 on 1 procs for 1000 steps with 4000 atoms Performance: 0.665 ns/day, 36.093 hours/ns, 7.696 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.42 | 129.42 | 129.42 | 0.0 | 99.61 Neigh | 0.052981 | 0.052981 | 0.052981 | 0.0 | 0.04 Comm | 0.058668 | 0.058668 | 0.058668 | 0.0 | 0.05 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.37176 | 0.37176 | 0.37176 | 0.0 | 0.29 Other | | 0.02819 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285326.0 ave 285326 max 285326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285326 Ave neighs/atom = 71.331500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.132477877744, Press = -0.551112550239598 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7873.7664 -7873.7664 -8015.3373 -8015.3373 273.87854 273.87854 124256.24 124256.24 -684.23815 -684.23815 23000 -7872.5792 -7872.5792 -8013.067 -8013.067 271.78312 271.78312 123946.47 123946.47 556.61239 556.61239 Loop time of 114.229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.756 ns/day, 31.730 hours/ns, 8.754 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.68 | 113.68 | 113.68 | 0.0 | 99.52 Neigh | 0.040902 | 0.040902 | 0.040902 | 0.0 | 0.04 Comm | 0.058465 | 0.079955 | 0.079955 | 0.0 | 0.07 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.28083 | 0.28083 | 0.28083 | 0.0 | 0.24 Other | | 0.01995 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279528.0 ave 279528 max 279528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279528 Ave neighs/atom = 69.882000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.595153959339, Press = -1.14510526698935 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7804.7259 -7804.7259 -7978.8458 -7978.8458 336.84676 336.84676 124886.15 124886.15 -435.293 -435.293 24000 -7808.9719 -7808.9719 -7982.0736 -7982.0736 334.87692 334.87692 124856.05 124856.05 -522.04839 -522.04839 Loop time of 117.357 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.599 hours/ns, 8.521 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.01 | 117.01 | 117.01 | 0.0 | 99.71 Neigh | 0.061199 | 0.061199 | 0.061199 | 0.0 | 0.05 Comm | 0.039284 | 0.039284 | 0.039284 | 0.0 | 0.03 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.22713 | 0.22713 | 0.22713 | 0.0 | 0.19 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279892.0 ave 279892 max 279892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279892 Ave neighs/atom = 69.973000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.638621949864, Press = -1.73150049474045 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7808.9719 -7808.9719 -7982.0736 -7982.0736 334.87692 334.87692 124856.05 124856.05 -522.04839 -522.04839 25000 -7807.391 -7807.391 -7982.4551 -7982.4551 338.67337 338.67337 124720.03 124720.03 11.73092 11.73092 Loop time of 107.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.872 hours/ns, 9.299 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.13 | 107.13 | 107.13 | 0.0 | 99.62 Neigh | 0.030576 | 0.030576 | 0.030576 | 0.0 | 0.03 Comm | 0.040441 | 0.040441 | 0.040441 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.30075 | 0.30075 | 0.30075 | 0.0 | 0.28 Other | | 0.03837 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280076.0 ave 280076 max 280076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280076 Ave neighs/atom = 70.019000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.570385656618, Press = -1.19956047001491 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7807.391 -7807.391 -7982.4551 -7982.4551 338.67337 338.67337 124720.03 124720.03 11.73092 11.73092 26000 -7807.0315 -7807.0315 -7978.5598 -7978.5598 331.83312 331.83312 124821.27 124821.27 -156.99538 -156.99538 Loop time of 100.592 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.942 hours/ns, 9.941 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.18 | 100.18 | 100.18 | 0.0 | 99.60 Neigh | 0.059345 | 0.059345 | 0.059345 | 0.0 | 0.06 Comm | 0.058018 | 0.058018 | 0.058018 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.27148 | 0.27148 | 0.27148 | 0.0 | 0.27 Other | | 0.01797 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5834.00 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278952.0 ave 278952 max 278952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278952 Ave neighs/atom = 69.738000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.520454467284, Press = -1.40746459804696 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7807.0315 -7807.0315 -7978.5598 -7978.5598 331.83312 331.83312 124821.27 124821.27 -156.99538 -156.99538 27000 -7812.4743 -7812.4743 -7981.4599 -7981.4599 326.914 326.914 124851.23 124851.23 -562.90823 -562.90823 Loop time of 90.9944 on 1 procs for 1000 steps with 4000 atoms Performance: 0.950 ns/day, 25.276 hours/ns, 10.990 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.7 | 90.7 | 90.7 | 0.0 | 99.68 Neigh | 0.043806 | 0.043806 | 0.043806 | 0.0 | 0.05 Comm | 0.037961 | 0.037961 | 0.037961 | 0.0 | 0.04 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.19468 | 0.19468 | 0.19468 | 0.0 | 0.21 Other | | 0.01811 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279582.0 ave 279582 max 279582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279582 Ave neighs/atom = 69.895500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.442811480326, Press = -0.802438559414925 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7812.4743 -7812.4743 -7981.4599 -7981.4599 326.914 326.914 124851.23 124851.23 -562.90823 -562.90823 28000 -7810.5489 -7810.5489 -7982.4165 -7982.4165 332.48954 332.48954 124827.07 124827.07 -492.20689 -492.20689 Loop time of 92.3576 on 1 procs for 1000 steps with 4000 atoms Performance: 0.935 ns/day, 25.655 hours/ns, 10.827 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.959 | 91.959 | 91.959 | 0.0 | 99.57 Neigh | 0.040766 | 0.040766 | 0.040766 | 0.0 | 0.04 Comm | 0.038254 | 0.038254 | 0.038254 | 0.0 | 0.04 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.26188 | 0.26188 | 0.26188 | 0.0 | 0.28 Other | | 0.05808 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280306.0 ave 280306 max 280306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280306 Ave neighs/atom = 70.076500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.442130385413, Press = -1.18665909894259 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7810.5489 -7810.5489 -7982.4165 -7982.4165 332.48954 332.48954 124827.07 124827.07 -492.20689 -492.20689 29000 -7805.8678 -7805.8678 -7980.6829 -7980.6829 338.19156 338.19156 124855.19 124855.19 -376.50855 -376.50855 Loop time of 89.4838 on 1 procs for 1000 steps with 4000 atoms Performance: 0.966 ns/day, 24.857 hours/ns, 11.175 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.095 | 89.095 | 89.095 | 0.0 | 99.57 Neigh | 0.051295 | 0.051295 | 0.051295 | 0.0 | 0.06 Comm | 0.058158 | 0.058158 | 0.058158 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.26136 | 0.26136 | 0.26136 | 0.0 | 0.29 Other | | 0.01795 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279850.0 ave 279850 max 279850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279850 Ave neighs/atom = 69.962500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.399622678782, Press = -0.261771797308337 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7805.8678 -7805.8678 -7980.6829 -7980.6829 338.19156 338.19156 124855.19 124855.19 -376.50855 -376.50855 30000 -7805.4368 -7805.4368 -7978.51 -7978.51 334.82185 334.82185 124833.55 124833.55 -229.81512 -229.81512 Loop time of 88.0629 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.462 hours/ns, 11.356 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.73 | 87.73 | 87.73 | 0.0 | 99.62 Neigh | 0.043764 | 0.043764 | 0.043764 | 0.0 | 0.05 Comm | 0.038463 | 0.038463 | 0.038463 | 0.0 | 0.04 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.19235 | 0.19235 | 0.19235 | 0.0 | 0.22 Other | | 0.05819 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279786.0 ave 279786 max 279786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279786 Ave neighs/atom = 69.946500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.423974987703, Press = 0.295437815163413 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7805.4368 -7805.4368 -7978.51 -7978.51 334.82185 334.82185 124833.55 124833.55 -229.81512 -229.81512 31000 -7800.0564 -7800.0564 -7977.9793 -7977.9793 344.2039 344.2039 124777.29 124777.29 110.77057 110.77057 Loop time of 88.9056 on 1 procs for 1000 steps with 4000 atoms Performance: 0.972 ns/day, 24.696 hours/ns, 11.248 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.596 | 88.596 | 88.596 | 0.0 | 99.65 Neigh | 0.063547 | 0.063547 | 0.063547 | 0.0 | 0.07 Comm | 0.038231 | 0.038231 | 0.038231 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.18979 | 0.18979 | 0.18979 | 0.0 | 0.21 Other | | 0.01847 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5833.00 ave 5833 max 5833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279570.0 ave 279570 max 279570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279570 Ave neighs/atom = 69.892500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.477312954839, Press = 0.399085408764685 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7800.0564 -7800.0564 -7977.9793 -7977.9793 344.2039 344.2039 124777.29 124777.29 110.77057 110.77057 32000 -7806.5206 -7806.5206 -7977.7519 -7977.7519 331.25863 331.25863 124766.2 124766.2 72.934626 72.934626 Loop time of 88.6715 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.631 hours/ns, 11.278 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.327 | 88.327 | 88.327 | 0.0 | 99.61 Neigh | 0.06236 | 0.06236 | 0.06236 | 0.0 | 0.07 Comm | 0.078499 | 0.078499 | 0.078499 | 0.0 | 0.09 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.18523 | 0.18523 | 0.18523 | 0.0 | 0.21 Other | | 0.01799 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279698.0 ave 279698 max 279698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279698 Ave neighs/atom = 69.924500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.397010827611, Press = 0.182918032761599 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7806.5206 -7806.5206 -7977.7519 -7977.7519 331.25863 331.25863 124766.2 124766.2 72.934626 72.934626 33000 -7804.7693 -7804.7693 -7976.4684 -7976.4684 332.16361 332.16361 124776.88 124776.88 87.468534 87.468534 Loop time of 83.731 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.259 hours/ns, 11.943 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.451 | 83.451 | 83.451 | 0.0 | 99.67 Neigh | 0.042414 | 0.042414 | 0.042414 | 0.0 | 0.05 Comm | 0.038029 | 0.038029 | 0.038029 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.18169 | 0.18169 | 0.18169 | 0.0 | 0.22 Other | | 0.01822 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279504.0 ave 279504 max 279504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279504 Ave neighs/atom = 69.876000 Neighbor list builds = 4 Dangerous builds = 0 124756.08708014 LAMMPS calculation completed