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 = 2.85531 2.85531 2.85531 Created orthogonal box = (0 0 0) to (28.5531 28.5531 28.5531) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000286818 secs Initial system volume: 23278.8208966776 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.956 | 4.956 | 4.956 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7955.3851 -7955.3851 -8025.9646 -8025.9646 273.15 273.15 23278.821 23278.821 3238.349 3238.349 1000 -7881.6604 -7881.6604 -7945.8761 -7945.8761 248.5217 248.5217 23416.739 23416.739 -2223.4302 -2223.4302 Loop time of 42.6968 on 1 procs for 1000 steps with 2000 atoms Performance: 2.024 ns/day, 11.860 hours/ns, 23.421 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.266 | 42.266 | 42.266 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087083 | 0.087083 | 0.087083 | 0.0 | 0.20 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29994 | 0.29994 | 0.29994 | 0.0 | 0.70 Other | | 0.0442 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 456000 ave 456000 max 456000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456000 Ave neighs/atom = 228 Neighbor list builds = 0 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) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7881.6604 -7881.6604 -7945.8761 -7945.8761 248.5217 248.5217 23416.739 23416.739 -2223.4302 -2223.4302 2000 -7881.1172 -7881.1172 -7952.1135 -7952.1135 274.76334 274.76334 23408.591 23408.591 -2338.2727 -2338.2727 Loop time of 40.682 on 1 procs for 1000 steps with 2000 atoms Performance: 2.124 ns/day, 11.301 hours/ns, 24.581 timesteps/s 27.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.332 | 40.332 | 40.332 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088742 | 0.088742 | 0.088742 | 0.0 | 0.22 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.18754 | 0.18754 | 0.18754 | 0.0 | 0.46 Other | | 0.07373 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5652 ave 5652 max 5652 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: 433596 ave 433596 max 433596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433596 Ave neighs/atom = 216.798 Neighbor list builds = 0 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) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7881.1172 -7881.1172 -7952.1135 -7952.1135 274.76334 274.76334 23408.591 23408.591 -2338.2727 -2338.2727 3000 -7882.3883 -7882.3883 -7948.7381 -7948.7381 256.78043 256.78043 23376.233 23376.233 185.15525 185.15525 Loop time of 39.803 on 1 procs for 1000 steps with 2000 atoms Performance: 2.171 ns/day, 11.056 hours/ns, 25.124 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.275 | 39.275 | 39.275 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15548 | 0.15548 | 0.15548 | 0.0 | 0.39 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.35892 | 0.35892 | 0.35892 | 0.0 | 0.90 Other | | 0.01391 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 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: 434106 ave 434106 max 434106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434106 Ave neighs/atom = 217.053 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) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7882.3883 -7882.3883 -7948.7381 -7948.7381 256.78043 256.78043 23376.233 23376.233 185.15525 185.15525 4000 -7880.5035 -7880.5035 -7951.4528 -7951.4528 274.58121 274.58121 23383.925 23383.925 21.100175 21.100175 Loop time of 42.2191 on 1 procs for 1000 steps with 2000 atoms Performance: 2.046 ns/day, 11.728 hours/ns, 23.686 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.603 | 41.603 | 41.603 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14023 | 0.14023 | 0.14023 | 0.0 | 0.33 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.43073 | 0.43073 | 0.43073 | 0.0 | 1.02 Other | | 0.045 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5650 ave 5650 max 5650 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: 436294 ave 436294 max 436294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436294 Ave neighs/atom = 218.147 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) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7880.5035 -7880.5035 -7951.4528 -7951.4528 274.58121 274.58121 23383.925 23383.925 21.100175 21.100175 5000 -7882.8074 -7882.8074 -7952.8923 -7952.8923 271.23579 271.23579 23410.281 23410.281 -1725.4086 -1725.4086 Loop time of 41.4563 on 1 procs for 1000 steps with 2000 atoms Performance: 2.084 ns/day, 11.516 hours/ns, 24.122 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.795 | 40.795 | 40.795 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23732 | 0.23732 | 0.23732 | 0.0 | 0.57 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.35995 | 0.35995 | 0.35995 | 0.0 | 0.87 Other | | 0.06428 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 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: 435518 ave 435518 max 435518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435518 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.562087031814, Press = 247.368668033601 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7882.8074 -7882.8074 -7952.8923 -7952.8923 271.23579 271.23579 23410.281 23410.281 -1725.4086 -1725.4086 6000 -7879.969 -7879.969 -7949.9042 -7949.9042 270.6567 270.6567 23377.007 23377.007 136.89199 136.89199 Loop time of 40.5798 on 1 procs for 1000 steps with 2000 atoms Performance: 2.129 ns/day, 11.272 hours/ns, 24.643 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.141 | 40.141 | 40.141 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15789 | 0.15789 | 0.15789 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24706 | 0.24706 | 0.24706 | 0.0 | 0.61 Other | | 0.03401 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5597 ave 5597 max 5597 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: 434256 ave 434256 max 434256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434256 Ave neighs/atom = 217.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.517732221138, Press = -2.60773488074666 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7879.969 -7879.969 -7949.9042 -7949.9042 270.6567 270.6567 23377.007 23377.007 136.89199 136.89199 7000 -7881.4709 -7881.4709 -7952.8474 -7952.8474 276.23422 276.23422 23371.306 23371.306 1088.2611 1088.2611 Loop time of 37.5835 on 1 procs for 1000 steps with 2000 atoms Performance: 2.299 ns/day, 10.440 hours/ns, 26.607 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.017 | 37.017 | 37.017 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14953 | 0.14953 | 0.14953 | 0.0 | 0.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.353 | 0.353 | 0.353 | 0.0 | 0.94 Other | | 0.06439 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5668 ave 5668 max 5668 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: 435952 ave 435952 max 435952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435952 Ave neighs/atom = 217.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.12500455136, Press = 14.4773526491165 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7881.4709 -7881.4709 -7952.8474 -7952.8474 276.23422 276.23422 23371.306 23371.306 1088.2611 1088.2611 8000 -7880.7609 -7880.7609 -7950.8141 -7950.8141 271.11317 271.11317 23375.186 23375.186 60.229339 60.229339 Loop time of 38.2129 on 1 procs for 1000 steps with 2000 atoms Performance: 2.261 ns/day, 10.615 hours/ns, 26.169 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.828 | 37.828 | 37.828 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10856 | 0.10856 | 0.10856 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22267 | 0.22267 | 0.22267 | 0.0 | 0.58 Other | | 0.05376 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5649 ave 5649 max 5649 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: 436564 ave 436564 max 436564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436564 Ave neighs/atom = 218.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.228663183968, Press = 12.9820679775124 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7880.7609 -7880.7609 -7950.8141 -7950.8141 271.11317 271.11317 23375.186 23375.186 60.229339 60.229339 9000 -7882.1845 -7882.1845 -7954.6711 -7954.6711 280.53044 280.53044 23373.89 23373.89 831.43173 831.43173 Loop time of 36.1602 on 1 procs for 1000 steps with 2000 atoms Performance: 2.389 ns/day, 10.044 hours/ns, 27.655 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.707 | 35.707 | 35.707 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13833 | 0.13833 | 0.13833 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22138 | 0.22138 | 0.22138 | 0.0 | 0.61 Other | | 0.09389 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5624 ave 5624 max 5624 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: 436348 ave 436348 max 436348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436348 Ave neighs/atom = 218.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.029043215819, Press = 12.8495794429506 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7882.1845 -7882.1845 -7954.6711 -7954.6711 280.53044 280.53044 23373.89 23373.89 831.43173 831.43173 10000 -7876.7735 -7876.7735 -7951.3641 -7951.3641 288.67366 288.67366 23407.7 23407.7 -1323.3678 -1323.3678 Loop time of 33.533 on 1 procs for 1000 steps with 2000 atoms Performance: 2.577 ns/day, 9.315 hours/ns, 29.821 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.147 | 33.147 | 33.147 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058272 | 0.058272 | 0.058272 | 0.0 | 0.17 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.31358 | 0.31358 | 0.31358 | 0.0 | 0.94 Other | | 0.01413 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5632 ave 5632 max 5632 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: 436806 ave 436806 max 436806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436806 Ave neighs/atom = 218.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.526439939874, Press = 5.01558834586162 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7876.7735 -7876.7735 -7951.3641 -7951.3641 288.67366 288.67366 23407.7 23407.7 -1323.3678 -1323.3678 11000 -7882.7593 -7882.7593 -7952.7838 -7952.7838 271.00186 271.00186 23393.987 23393.987 -1008.6127 -1008.6127 Loop time of 35.7705 on 1 procs for 1000 steps with 2000 atoms Performance: 2.415 ns/day, 9.936 hours/ns, 27.956 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.284 | 35.284 | 35.284 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11965 | 0.11965 | 0.11965 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33249 | 0.33249 | 0.33249 | 0.0 | 0.93 Other | | 0.03461 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5596 ave 5596 max 5596 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: 434174 ave 434174 max 434174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434174 Ave neighs/atom = 217.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.739184579589, Press = -8.3778095681618 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7882.7593 -7882.7593 -7952.7838 -7952.7838 271.00186 271.00186 23393.987 23393.987 -1008.6127 -1008.6127 12000 -7881.6612 -7881.6612 -7952.9345 -7952.9345 275.83485 275.83485 23355.297 23355.297 1498.3156 1498.3156 Loop time of 31.7149 on 1 procs for 1000 steps with 2000 atoms Performance: 2.724 ns/day, 8.810 hours/ns, 31.531 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.341 | 31.341 | 31.341 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12 | 0.12 | 0.12 | 0.0 | 0.38 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.23799 | 0.23799 | 0.23799 | 0.0 | 0.75 Other | | 0.01538 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5604 ave 5604 max 5604 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: 434818 ave 434818 max 434818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434818 Ave neighs/atom = 217.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.501647534518, Press = -1.14993651478322 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7881.6612 -7881.6612 -7952.9345 -7952.9345 275.83485 275.83485 23355.297 23355.297 1498.3156 1498.3156 13000 -7880.8816 -7880.8816 -7951.3482 -7951.3482 272.713 272.713 23371.231 23371.231 392.03876 392.03876 Loop time of 31.1964 on 1 procs for 1000 steps with 2000 atoms Performance: 2.770 ns/day, 8.666 hours/ns, 32.055 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.828 | 30.828 | 30.828 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11886 | 0.11886 | 0.11886 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21576 | 0.21576 | 0.21576 | 0.0 | 0.69 Other | | 0.03404 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5639 ave 5639 max 5639 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: 437660 ave 437660 max 437660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437660 Ave neighs/atom = 218.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.489103824218, Press = 6.05229394544022 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7880.8816 -7880.8816 -7951.3482 -7951.3482 272.713 272.713 23371.231 23371.231 392.03876 392.03876 14000 -7880.6103 -7880.6103 -7951.3294 -7951.3294 273.69027 273.69027 23387.691 23387.691 -580.13139 -580.13139 Loop time of 31.672 on 1 procs for 1000 steps with 2000 atoms Performance: 2.728 ns/day, 8.798 hours/ns, 31.574 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.189 | 31.189 | 31.189 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17048 | 0.17048 | 0.17048 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23697 | 0.23697 | 0.23697 | 0.0 | 0.75 Other | | 0.07507 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 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: 436534 ave 436534 max 436534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436534 Ave neighs/atom = 218.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.314241663565, Press = -1.79466267081012 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7880.6103 -7880.6103 -7951.3294 -7951.3294 273.69027 273.69027 23387.691 23387.691 -580.13139 -580.13139 15000 -7881.5774 -7881.5774 -7953.9457 -7953.9457 280.07253 280.07253 23338.386 23338.386 2989.2436 2989.2436 Loop time of 32.4141 on 1 procs for 1000 steps with 2000 atoms Performance: 2.666 ns/day, 9.004 hours/ns, 30.851 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.07 | 32.07 | 32.07 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087879 | 0.087879 | 0.087879 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2229 | 0.2229 | 0.2229 | 0.0 | 0.69 Other | | 0.03346 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5661 ave 5661 max 5661 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: 435274 ave 435274 max 435274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435274 Ave neighs/atom = 217.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.343079045325, Press = -0.8267864334551 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7881.5774 -7881.5774 -7953.9457 -7953.9457 280.07253 280.07253 23338.386 23338.386 2989.2436 2989.2436 16000 -7880.9224 -7880.9224 -7950.8727 -7950.8727 270.71472 270.71472 23330.404 23330.404 3890.4435 3890.4435 Loop time of 36.0899 on 1 procs for 1000 steps with 2000 atoms Performance: 2.394 ns/day, 10.025 hours/ns, 27.709 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.527 | 35.527 | 35.527 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14727 | 0.14727 | 0.14727 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27172 | 0.27172 | 0.27172 | 0.0 | 0.75 Other | | 0.1434 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5602 ave 5602 max 5602 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: 438890 ave 438890 max 438890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438890 Ave neighs/atom = 219.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.300702143071, Press = 11.5116949651827 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7880.9224 -7880.9224 -7950.8727 -7950.8727 270.71472 270.71472 23330.404 23330.404 3890.4435 3890.4435 17000 -7883.0463 -7883.0463 -7953.1229 -7953.1229 271.20356 271.20356 23399.301 23399.301 -1549.1354 -1549.1354 Loop time of 32.4179 on 1 procs for 1000 steps with 2000 atoms Performance: 2.665 ns/day, 9.005 hours/ns, 30.847 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.006 | 32.006 | 32.006 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077021 | 0.077021 | 0.077021 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28271 | 0.28271 | 0.28271 | 0.0 | 0.87 Other | | 0.05258 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5632 ave 5632 max 5632 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: 439484 ave 439484 max 439484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439484 Ave neighs/atom = 219.742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.430235776866, Press = 5.41395231134596 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7883.0463 -7883.0463 -7953.1229 -7953.1229 271.20356 271.20356 23399.301 23399.301 -1549.1354 -1549.1354 18000 -7882.1871 -7882.1871 -7951.4352 -7951.4352 267.99735 267.99735 23386.412 23386.412 -415.63514 -415.63514 Loop time of 33.1043 on 1 procs for 1000 steps with 2000 atoms Performance: 2.610 ns/day, 9.196 hours/ns, 30.208 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.698 | 32.698 | 32.698 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11819 | 0.11819 | 0.11819 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23373 | 0.23373 | 0.23373 | 0.0 | 0.71 Other | | 0.05416 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5581 ave 5581 max 5581 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: 434840 ave 434840 max 434840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434840 Ave neighs/atom = 217.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.433969442096, Press = 0.99131744091581 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7882.1871 -7882.1871 -7951.4352 -7951.4352 267.99735 267.99735 23386.412 23386.412 -415.63514 -415.63514 19000 -7883.5753 -7883.5753 -7953.4611 -7953.4611 270.46505 270.46505 23399.57 23399.57 -1195.3445 -1195.3445 Loop time of 32.7116 on 1 procs for 1000 steps with 2000 atoms Performance: 2.641 ns/day, 9.087 hours/ns, 30.570 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.229 | 32.229 | 32.229 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15729 | 0.15729 | 0.15729 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31199 | 0.31199 | 0.31199 | 0.0 | 0.95 Other | | 0.01345 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5624 ave 5624 max 5624 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: 435632 ave 435632 max 435632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435632 Ave neighs/atom = 217.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.233190812427, Press = 0.838313585292473 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7883.5753 -7883.5753 -7953.4611 -7953.4611 270.46505 270.46505 23399.57 23399.57 -1195.3445 -1195.3445 20000 -7878.8611 -7878.8611 -7951.0349 -7951.0349 279.31988 279.31988 23393.812 23393.812 -581.28089 -581.28089 Loop time of 32.7248 on 1 procs for 1000 steps with 2000 atoms Performance: 2.640 ns/day, 9.090 hours/ns, 30.558 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.311 | 32.311 | 32.311 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097167 | 0.097167 | 0.097167 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26176 | 0.26176 | 0.26176 | 0.0 | 0.80 Other | | 0.05467 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5624 ave 5624 max 5624 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: 434588 ave 434588 max 434588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434588 Ave neighs/atom = 217.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.270043029389, Press = -3.92183109045934 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7878.8611 -7878.8611 -7951.0349 -7951.0349 279.31988 279.31988 23393.812 23393.812 -581.28089 -581.28089 21000 -7879.7047 -7879.7047 -7951.1817 -7951.1817 276.62329 276.62329 23358.615 23358.615 1936.6683 1936.6683 Loop time of 31.1495 on 1 procs for 1000 steps with 2000 atoms Performance: 2.774 ns/day, 8.653 hours/ns, 32.103 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.716 | 30.716 | 30.716 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12764 | 0.12764 | 0.12764 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29271 | 0.29271 | 0.29271 | 0.0 | 0.94 Other | | 0.0133 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5615 ave 5615 max 5615 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: 434750 ave 434750 max 434750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434750 Ave neighs/atom = 217.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.139814077399, Press = 0.261939486839009 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7879.7047 -7879.7047 -7951.1817 -7951.1817 276.62329 276.62329 23358.615 23358.615 1936.6683 1936.6683 22000 -7882.1939 -7882.1939 -7952.1605 -7952.1605 270.77789 270.77789 23364.051 23364.051 1433.8411 1433.8411 Loop time of 32.1647 on 1 procs for 1000 steps with 2000 atoms Performance: 2.686 ns/day, 8.935 hours/ns, 31.090 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.691 | 31.691 | 31.691 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13753 | 0.13753 | 0.13753 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24247 | 0.24247 | 0.24247 | 0.0 | 0.75 Other | | 0.09415 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5638 ave 5638 max 5638 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: 437428 ave 437428 max 437428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437428 Ave neighs/atom = 218.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.092355121439, Press = 2.62394666655479 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7882.1939 -7882.1939 -7952.1605 -7952.1605 270.77789 270.77789 23364.051 23364.051 1433.8411 1433.8411 23000 -7881.0497 -7881.0497 -7952.3249 -7952.3249 275.8421 275.8421 23376.02 23376.02 319.99278 319.99278 Loop time of 33.228 on 1 procs for 1000 steps with 2000 atoms Performance: 2.600 ns/day, 9.230 hours/ns, 30.095 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.855 | 32.855 | 32.855 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12742 | 0.12742 | 0.12742 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23181 | 0.23181 | 0.23181 | 0.0 | 0.70 Other | | 0.01372 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5608 ave 5608 max 5608 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: 437190 ave 437190 max 437190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437190 Ave neighs/atom = 218.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.134045541202, Press = 4.99314698844256 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7881.0497 -7881.0497 -7952.3249 -7952.3249 275.8421 275.8421 23376.02 23376.02 319.99278 319.99278 24000 -7883.5691 -7883.5691 -7954.339 -7954.339 273.88708 273.88708 23403.028 23403.028 -1516.1269 -1516.1269 Loop time of 30.9919 on 1 procs for 1000 steps with 2000 atoms Performance: 2.788 ns/day, 8.609 hours/ns, 32.267 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.457 | 30.457 | 30.457 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078407 | 0.078407 | 0.078407 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.35225 | 0.35225 | 0.35225 | 0.0 | 1.14 Other | | 0.1038 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5623 ave 5623 max 5623 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: 436146 ave 436146 max 436146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436146 Ave neighs/atom = 218.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.019377507824, Press = 5.17806552140773 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7883.5691 -7883.5691 -7954.339 -7954.339 273.88708 273.88708 23403.028 23403.028 -1516.1269 -1516.1269 25000 -7881.323 -7881.323 -7951.3004 -7951.3004 270.81944 270.81944 23408.552 23408.552 -1793.5485 -1793.5485 Loop time of 30.4149 on 1 procs for 1000 steps with 2000 atoms Performance: 2.841 ns/day, 8.449 hours/ns, 32.879 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.009 | 30.009 | 30.009 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1383 | 0.1383 | 0.1383 | 0.0 | 0.45 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.23451 | 0.23451 | 0.23451 | 0.0 | 0.77 Other | | 0.03352 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5635 ave 5635 max 5635 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: 434604 ave 434604 max 434604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434604 Ave neighs/atom = 217.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.03059181353, Press = 1.61220298688944 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7881.323 -7881.323 -7951.3004 -7951.3004 270.81944 270.81944 23408.552 23408.552 -1793.5485 -1793.5485 26000 -7884.1501 -7884.1501 -7951.7372 -7951.7372 261.56931 261.56931 23368.019 23368.019 840.40267 840.40267 Loop time of 29.9708 on 1 procs for 1000 steps with 2000 atoms Performance: 2.883 ns/day, 8.325 hours/ns, 33.366 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.564 | 29.564 | 29.564 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099972 | 0.099972 | 0.099972 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29295 | 0.29295 | 0.29295 | 0.0 | 0.98 Other | | 0.01356 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5660 ave 5660 max 5660 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: 433988 ave 433988 max 433988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433988 Ave neighs/atom = 216.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.039601984837, Press = 1.16599838843953 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7884.1501 -7884.1501 -7951.7372 -7951.7372 261.56931 261.56931 23368.019 23368.019 840.40267 840.40267 27000 -7879.9068 -7879.9068 -7950.0714 -7950.0714 271.54425 271.54425 23367.389 23367.389 1272.0947 1272.0947 Loop time of 28.4606 on 1 procs for 1000 steps with 2000 atoms Performance: 3.036 ns/day, 7.906 hours/ns, 35.136 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.018 | 28.018 | 28.018 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087316 | 0.087316 | 0.087316 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32163 | 0.32163 | 0.32163 | 0.0 | 1.13 Other | | 0.03326 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5642 ave 5642 max 5642 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: 436908 ave 436908 max 436908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436908 Ave neighs/atom = 218.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.967321948984, Press = 2.3147706518693 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7879.9068 -7879.9068 -7950.0714 -7950.0714 271.54425 271.54425 23367.389 23367.389 1272.0947 1272.0947 28000 -7883.616 -7883.616 -7955.7544 -7955.7544 279.18308 279.18308 23390.121 23390.121 -684.19971 -684.19971 Loop time of 25.2291 on 1 procs for 1000 steps with 2000 atoms Performance: 3.425 ns/day, 7.008 hours/ns, 39.637 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.836 | 24.836 | 24.836 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037778 | 0.037778 | 0.037778 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30178 | 0.30178 | 0.30178 | 0.0 | 1.20 Other | | 0.05362 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5665 ave 5665 max 5665 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: 437028 ave 437028 max 437028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437028 Ave neighs/atom = 218.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.929568502719, Press = 3.19975803267831 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7883.616 -7883.616 -7955.7544 -7955.7544 279.18308 279.18308 23390.121 23390.121 -684.19971 -684.19971 29000 -7881.8701 -7881.8701 -7951.7307 -7951.7307 270.36768 270.36768 23383.525 23383.525 -246.10071 -246.10071 Loop time of 25.926 on 1 procs for 1000 steps with 2000 atoms Performance: 3.333 ns/day, 7.202 hours/ns, 38.571 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 | 25.61 | 25.61 | 25.61 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067573 | 0.067573 | 0.067573 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21423 | 0.21423 | 0.21423 | 0.0 | 0.83 Other | | 0.0339 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5598 ave 5598 max 5598 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: 435288 ave 435288 max 435288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435288 Ave neighs/atom = 217.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.964667959704, Press = 0.644524184204734 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7881.8701 -7881.8701 -7951.7307 -7951.7307 270.36768 270.36768 23383.525 23383.525 -246.10071 -246.10071 30000 -7879.5864 -7879.5864 -7951.2557 -7951.2557 277.3676 277.3676 23366.274 23366.274 1040.1637 1040.1637 Loop time of 24.4856 on 1 procs for 1000 steps with 2000 atoms Performance: 3.529 ns/day, 6.802 hours/ns, 40.840 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.154 | 24.154 | 24.154 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076975 | 0.076975 | 0.076975 | 0.0 | 0.31 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.22145 | 0.22145 | 0.22145 | 0.0 | 0.90 Other | | 0.03346 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5612 ave 5612 max 5612 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: 435594 ave 435594 max 435594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435594 Ave neighs/atom = 217.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.990617771082, Press = 1.2539631491471 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7879.5864 -7879.5864 -7951.2557 -7951.2557 277.3676 277.3676 23366.274 23366.274 1040.1637 1040.1637 31000 -7883.5924 -7883.5924 -7953.0643 -7953.0643 268.86348 268.86348 23375.478 23375.478 267.78692 267.78692 Loop time of 24.7149 on 1 procs for 1000 steps with 2000 atoms Performance: 3.496 ns/day, 6.865 hours/ns, 40.461 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.412 | 24.412 | 24.412 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078573 | 0.078573 | 0.078573 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21112 | 0.21112 | 0.21112 | 0.0 | 0.85 Other | | 0.01351 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5595 ave 5595 max 5595 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: 436904 ave 436904 max 436904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436904 Ave neighs/atom = 218.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.012557997316, Press = 2.91683858618711 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7883.5924 -7883.5924 -7953.0643 -7953.0643 268.86348 268.86348 23375.478 23375.478 267.78692 267.78692 32000 -7879.3989 -7879.3989 -7950.1018 -7950.1018 273.62732 273.62732 23398.855 23398.855 -773.72218 -773.72218 Loop time of 22.7618 on 1 procs for 1000 steps with 2000 atoms Performance: 3.796 ns/day, 6.323 hours/ns, 43.933 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 | 22.547 | 22.547 | 22.547 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058378 | 0.058378 | 0.058378 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1425 | 0.1425 | 0.1425 | 0.0 | 0.63 Other | | 0.01418 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5627 ave 5627 max 5627 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: 436312 ave 436312 max 436312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436312 Ave neighs/atom = 218.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.977706782028, Press = 0.865273435766836 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7879.3989 -7879.3989 -7950.1018 -7950.1018 273.62732 273.62732 23398.855 23398.855 -773.72218 -773.72218 33000 -7882.6203 -7882.6203 -7953.3813 -7953.3813 273.8521 273.8521 23382.415 23382.415 -141.72664 -141.72664 Loop time of 22.8713 on 1 procs for 1000 steps with 2000 atoms Performance: 3.778 ns/day, 6.353 hours/ns, 43.723 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 | 22.562 | 22.562 | 22.562 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037088 | 0.037088 | 0.037088 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23893 | 0.23893 | 0.23893 | 0.0 | 1.04 Other | | 0.03358 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 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: 434618 ave 434618 max 434618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434618 Ave neighs/atom = 217.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932327346096, Press = -0.0274942610581465 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7882.6203 -7882.6203 -7953.3813 -7953.3813 273.8521 273.8521 23382.415 23382.415 -141.72664 -141.72664 34000 -7878.3003 -7878.3003 -7951.4506 -7951.4506 283.09907 283.09907 23373.572 23373.572 915.37344 915.37344 Loop time of 22.7538 on 1 procs for 1000 steps with 2000 atoms Performance: 3.797 ns/day, 6.320 hours/ns, 43.949 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------------------------------------------------------------ Pair | 22.037 | 22.037 | 22.037 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13785 | 0.13785 | 0.13785 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17282 | 0.17282 | 0.17282 | 0.0 | 0.77 Other | | 0.01374 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5613 ave 5613 max 5613 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: 433452 ave 433452 max 433452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433452 Ave neighs/atom = 216.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.962691383385, Press = 2.3473411226007 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7869.091 -7869.091 -7944.6567 -7944.6567 292.44701 292.44701 23420.072 23420.072 -1873.7075 -1873.7075 35000 -7872.8027 -7872.8027 -7945.9995 -7945.9995 283.27917 283.27917 23386.306 23386.306 413.48945 413.48945 Loop time of 20.7009 on 1 procs for 1000 steps with 2000 atoms Performance: 4.174 ns/day, 5.750 hours/ns, 48.307 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.457 | 20.457 | 20.457 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037406 | 0.037406 | 0.037406 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19266 | 0.19266 | 0.19266 | 0.0 | 0.93 Other | | 0.01351 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5646 ave 5646 max 5646 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: 433240 ave 433240 max 433240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433240 Ave neighs/atom = 216.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.946632808262, Press = 1.47366021637788 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7872.8027 -7872.8027 -7945.9995 -7945.9995 283.27917 283.27917 23386.306 23386.306 413.48945 413.48945 36000 -7866.4619 -7866.4619 -7944.1645 -7944.1645 300.71699 300.71699 23367.655 23367.655 1983.2244 1983.2244 Loop time of 21.334 on 1 procs for 1000 steps with 2000 atoms Performance: 4.050 ns/day, 5.926 hours/ns, 46.873 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 | 20.951 | 20.951 | 20.951 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13731 | 0.13731 | 0.13731 | 0.0 | 0.64 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21166 | 0.21166 | 0.21166 | 0.0 | 0.99 Other | | 0.03353 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5657 ave 5657 max 5657 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: 435616 ave 435616 max 435616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435616 Ave neighs/atom = 217.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.948958629188, Press = 1.87710348569633 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7866.4619 -7866.4619 -7944.1645 -7944.1645 300.71699 300.71699 23367.655 23367.655 1983.2244 1983.2244 37000 -7872.2398 -7872.2398 -7949.1708 -7949.1708 297.73076 297.73076 23375.251 23375.251 943.66413 943.66413 Loop time of 20.9632 on 1 procs for 1000 steps with 2000 atoms Performance: 4.122 ns/day, 5.823 hours/ns, 47.703 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.64 | 20.64 | 20.64 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037523 | 0.037523 | 0.037523 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25203 | 0.25203 | 0.25203 | 0.0 | 1.20 Other | | 0.03353 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644 ave 5644 max 5644 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: 436970 ave 436970 max 436970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436970 Ave neighs/atom = 218.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.993914203942, Press = 0.933126960392294 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7872.2398 -7872.2398 -7949.1708 -7949.1708 297.73076 297.73076 23375.251 23375.251 943.66413 943.66413 38000 -7871.0301 -7871.0301 -7946.6362 -7946.6362 292.60369 292.60369 23387.561 23387.561 510.56099 510.56099 Loop time of 18.0228 on 1 procs for 1000 steps with 2000 atoms Performance: 4.794 ns/day, 5.006 hours/ns, 55.485 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.838 | 17.838 | 17.838 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0376 | 0.0376 | 0.0376 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13219 | 0.13219 | 0.13219 | 0.0 | 0.73 Other | | 0.01498 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 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: 436438 ave 436438 max 436438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436438 Ave neighs/atom = 218.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.005687594887, Press = 0.541709085863017 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7871.0301 -7871.0301 -7946.6362 -7946.6362 292.60369 292.60369 23387.561 23387.561 510.56099 510.56099 39000 -7869.9514 -7869.9514 -7945.6933 -7945.6933 293.12893 293.12893 23385.489 23385.489 1013.6146 1013.6146 Loop time of 22.6937 on 1 procs for 1000 steps with 2000 atoms Performance: 3.807 ns/day, 6.304 hours/ns, 44.065 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 | 22.438 | 22.438 | 22.438 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068335 | 0.068335 | 0.068335 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15296 | 0.15296 | 0.15296 | 0.0 | 0.67 Other | | 0.03453 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5650 ave 5650 max 5650 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: 435348 ave 435348 max 435348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435348 Ave neighs/atom = 217.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.930091921462, Press = 1.81898656720784 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7869.9514 -7869.9514 -7945.6933 -7945.6933 293.12893 293.12893 23385.489 23385.489 1013.6146 1013.6146 40000 -7874.0377 -7874.0377 -7946.9686 -7946.9686 282.25014 282.25014 23358.058 23358.058 2551.0739 2551.0739 Loop time of 21.2129 on 1 procs for 1000 steps with 2000 atoms Performance: 4.073 ns/day, 5.892 hours/ns, 47.141 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.964 | 20.964 | 20.964 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056517 | 0.056517 | 0.056517 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17946 | 0.17946 | 0.17946 | 0.0 | 0.85 Other | | 0.01293 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5623 ave 5623 max 5623 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: 435696 ave 435696 max 435696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435696 Ave neighs/atom = 217.848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.853185274751, Press = 2.73238699354379 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7874.0377 -7874.0377 -7946.9686 -7946.9686 282.25014 282.25014 23358.058 23358.058 2551.0739 2551.0739 41000 -7869.0067 -7869.0067 -7947.2696 -7947.2696 302.88558 302.88558 23365.516 23365.516 2401.9558 2401.9558 Loop time of 21.6219 on 1 procs for 1000 steps with 2000 atoms Performance: 3.996 ns/day, 6.006 hours/ns, 46.249 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 | 21.324 | 21.324 | 21.324 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11685 | 0.11685 | 0.11685 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12821 | 0.12821 | 0.12821 | 0.0 | 0.59 Other | | 0.05319 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 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: 437466 ave 437466 max 437466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437466 Ave neighs/atom = 218.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.782514756122, Press = 2.23722730807972 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7869.0067 -7869.0067 -7947.2696 -7947.2696 302.88558 302.88558 23365.516 23365.516 2401.9558 2401.9558 42000 -7872.4742 -7872.4742 -7945.9701 -7945.9701 284.43663 284.43663 23376.692 23376.692 1247.0491 1247.0491 Loop time of 21.6834 on 1 procs for 1000 steps with 2000 atoms Performance: 3.985 ns/day, 6.023 hours/ns, 46.118 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 | 21.446 | 21.446 | 21.446 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076412 | 0.076412 | 0.076412 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12815 | 0.12815 | 0.12815 | 0.0 | 0.59 Other | | 0.03303 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5619 ave 5619 max 5619 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: 437078 ave 437078 max 437078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437078 Ave neighs/atom = 218.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.731721936041, Press = 1.27624114893439 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7872.4742 -7872.4742 -7945.9701 -7945.9701 284.43663 284.43663 23376.692 23376.692 1247.0491 1247.0491 43000 -7869.8163 -7869.8163 -7946.7236 -7946.7236 297.6389 297.6389 23384.956 23384.956 398.11454 398.11454 Loop time of 20.0594 on 1 procs for 1000 steps with 2000 atoms Performance: 4.307 ns/day, 5.572 hours/ns, 49.852 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.76 | 19.76 | 19.76 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036757 | 0.036757 | 0.036757 | 0.0 | 0.18 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22989 | 0.22989 | 0.22989 | 0.0 | 1.15 Other | | 0.03319 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5670 ave 5670 max 5670 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: 436232 ave 436232 max 436232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436232 Ave neighs/atom = 218.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.699216994708, Press = 1.25976964658942 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7869.8163 -7869.8163 3.6667 -7933.6667 331.72801 331.72801 23459.221 23459.221 -2707.9473 -2707.9473 44000 -7850.4467 -7850.4467 -7935.8175 -7935.8175 330.39373 330.39373 23380.123 23380.123 2587.6185 2587.6185 Loop time of 20.7768 on 1 procs for 1000 steps with 2000 atoms Performance: 4.158 ns/day, 5.771 hours/ns, 48.131 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.558 | 20.558 | 20.558 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057889 | 0.057889 | 0.057889 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14776 | 0.14776 | 0.14776 | 0.0 | 0.71 Other | | 0.01302 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5619 ave 5619 max 5619 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: 431100 ave 431100 max 431100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431100 Ave neighs/atom = 215.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.038866235867, Press = -0.678742663694862 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7850.4467 -7850.4467 -7935.8175 -7935.8175 330.39373 330.39373 23380.123 23380.123 2587.6185 2587.6185 45000 -7852.3405 -7852.3405 -7936.9112 -7936.9112 327.29751 327.29751 23426.009 23426.009 -1110.2124 -1110.2124 Loop time of 19.6673 on 1 procs for 1000 steps with 2000 atoms Performance: 4.393 ns/day, 5.463 hours/ns, 50.846 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.381 | 19.381 | 19.381 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076154 | 0.076154 | 0.076154 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17739 | 0.17739 | 0.17739 | 0.0 | 0.90 Other | | 0.03314 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5665 ave 5665 max 5665 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: 435642 ave 435642 max 435642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435642 Ave neighs/atom = 217.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.06940623576, Press = -0.482558410477898 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7852.3405 -7852.3405 -7936.9112 -7936.9112 327.29751 327.29751 23426.009 23426.009 -1110.2124 -1110.2124 46000 -7848.5111 -7848.5111 -7934.884 -7934.884 334.27234 334.27234 23406.119 23406.119 995.93937 995.93937 Loop time of 16.704 on 1 procs for 1000 steps with 2000 atoms Performance: 5.172 ns/day, 4.640 hours/ns, 59.866 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.546 | 16.546 | 16.546 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05758 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15 | 0.15 | 0.15 | 0.0 | 0.89 Other | | 0.01386 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5683 ave 5683 max 5683 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: 437034 ave 437034 max 437034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437034 Ave neighs/atom = 218.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.91358973631, Press = 0.245699761061417 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7861.8483 -7861.8483 -7942.825 -7942.825 313.38807 313.38807 23386.591 23386.591 798.38476 798.38476 47000 -7857.8066 -7857.8066 -7939.5478 -7939.5478 316.34698 316.34698 23435.012 23435.012 -2033.9269 -2033.9269 Loop time of 18.2483 on 1 procs for 1000 steps with 2000 atoms Performance: 4.735 ns/day, 5.069 hours/ns, 54.800 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.022 | 18.022 | 18.022 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066308 | 0.066308 | 0.066308 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12767 | 0.12767 | 0.12767 | 0.0 | 0.70 Other | | 0.0327 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5652 ave 5652 max 5652 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: 435550 ave 435550 max 435550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435550 Ave neighs/atom = 217.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.85248206345, Press = 1.50304284478393 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7857.8066 -7857.8066 -7939.5478 -7939.5478 316.34698 316.34698 23435.012 23435.012 -2033.9269 -2033.9269 48000 -7861.1768 -7861.1768 -7942.4606 -7942.4606 314.57683 314.57683 23396.474 23396.474 451.65904 451.65904 Loop time of 18.0765 on 1 procs for 1000 steps with 2000 atoms Performance: 4.780 ns/day, 5.021 hours/ns, 55.320 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.855 | 17.855 | 17.855 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036546 | 0.036546 | 0.036546 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17199 | 0.17199 | 0.17199 | 0.0 | 0.95 Other | | 0.01302 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5662 ave 5662 max 5662 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: 432058 ave 432058 max 432058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432058 Ave neighs/atom = 216.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.883709238402, Press = 3.09950074765946 Setting up Verlet run ... Unit style : metal Current step : 48000 style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7890.6035 -7890.6035 -7957.0233 -7957.0233 257.05169 257.05169 23349.797 23349.797 1804.2164 1804.2164 49000 -7893.8482 -7893.8482 -7958.4031 -7958.4031 249.83428 249.83428 23385.941 23385.941 -618.50497 -618.50497 Loop time of 16.7054 on 1 procs for 1000 steps with 2000 atoms Performance: 5.172 ns/day, 4.640 hours/ns, 59.861 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.527 | 16.527 | 16.527 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056481 | 0.056481 | 0.056481 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10872 | 0.10872 | 0.10872 | 0.0 | 0.65 Other | | 0.01338 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5642 ave 5642 max 5642 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: 438226 ave 438226 max 438226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438226 Ave neighs/atom = 219.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.387371768014, Press = -0.212310894446839 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7893.8482 -7893.8482 -7958.4031 -7958.4031 249.83428 249.83428 23385.941 23385.941 -618.50497 -618.50497 50000 -7887.3718 -7887.3718 -7954.9753 -7954.9753 261.63239 261.63239 23372.002 23372.002 585.8135 585.8135 Loop time of 16.1644 on 1 procs for 1000 steps with 2000 atoms Performance: 5.345 ns/day, 4.490 hours/ns, 61.864 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.955 | 15.955 | 15.955 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066297 | 0.066297 | 0.066297 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12998 | 0.12998 | 0.12998 | 0.0 | 0.80 Other | | 0.01307 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5592 ave 5592 max 5592 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: 435462 ave 435462 max 435462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435462 Ave neighs/atom = 217.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.423677910281, Press = -1.00453370039668 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7887.3718 -7887.3718 -7954.9753 -7954.9753 261.63239 261.63239 23372.002 23372.002 585.8135 585.8135 51000 -7892.9717 -7892.9717 -7957.9521 -7957.9521 251.48094 251.48094 23360.908 23360.908 933.46645 933.46645 Loop time of 17.7447 on 1 procs for 1000 steps with 2000 atoms Performance: 4.869 ns/day, 4.929 hours/ns, 56.355 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.466 | 17.466 | 17.466 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036271 | 0.036271 | 0.036271 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20969 | 0.20969 | 0.20969 | 0.0 | 1.18 Other | | 0.03311 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5626 ave 5626 max 5626 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: 436578 ave 436578 max 436578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436578 Ave neighs/atom = 218.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.448165116774, Press = 0.551846251517676 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7892.9717 -7892.9717 -7957.9521 -7957.9521 251.48094 251.48094 23360.908 23360.908 933.46645 933.46645 52000 -7889.9424 -7889.9424 -7954.3956 -7954.3956 249.4407 249.4407 23421.565 23421.565 -3177.439 -3177.439 Loop time of 17.6048 on 1 procs for 1000 steps with 2000 atoms Performance: 4.908 ns/day, 4.890 hours/ns, 56.803 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 | 17.366 | 17.366 | 17.366 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11674 | 0.11674 | 0.11674 | 0.0 | 0.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10823 | 0.10823 | 0.10823 | 0.0 | 0.61 Other | | 0.0136 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5632 ave 5632 max 5632 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: 437660 ave 437660 max 437660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437660 Ave neighs/atom = 218.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.476065706715, Press = -0.845953211153493 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7889.9424 -7889.9424 -7954.3956 -7954.3956 249.4407 249.4407 23421.565 23421.565 -3177.439 -3177.439 53000 -7892.7251 -7892.7251 -7958.6632 -7958.6632 255.1872 255.1872 23338.95 23338.95 2288.9304 2288.9304 Loop time of 20.3007 on 1 procs for 1000 steps with 2000 atoms Performance: 4.256 ns/day, 5.639 hours/ns, 49.259 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.024 | 20.024 | 20.024 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035375 | 0.035375 | 0.035375 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20804 | 0.20804 | 0.20804 | 0.0 | 1.02 Other | | 0.03309 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 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 ullNghs: 437782 ave 437782 max 437782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437782 Ave neighs/atom = 218.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.502016498667, Press = 0.826465371179287 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7869.5779 -7869.5779 -7947.7643 -7947.7643 302.5895 302.5895 23372.393 23372.393 1154.7467 1154.7467 54000 -7873.2066 -7873.2066 -7946.9094 -7946.9094 285.23737 285.23737 23361.554 23361.554 2004.2867 2004.2867 Loop time of 19.8277 on 1 procs for 1000 steps with 2000 atoms Performance: 4.358 ns/day, 5.508 hours/ns, 50.435 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.574 | 19.574 | 19.574 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11533 | 0.11533 | 0.11533 | 0.0 | 0.58 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10591 | 0.10591 | 0.10591 | 0.0 | 0.53 Other | | 0.03278 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5624 ave 5624 max 5624 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: 436566 ave 436566 max 436566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436566 Ave neighs/atom = 218.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.45622154282, Press = -0.19649749241491 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7873.2066 -7873.2066 -7946.9094 -7946.9094 285.23737 285.23737 23361.554 23361.554 2004.2867 2004.2867 55000 -7869.1848 -7869.1848 -7946.1523 -7946.1523 297.87211 297.87211 23356.183 23356.183 2633.7341 2633.7341 Loop time of 19.3047 on 1 procs for 1000 steps with 2000 atoms Performance: 4.476 ns/day, 5.362 hours/ns, 51.801 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.053 | 19.053 | 19.053 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035651 | 0.035651 | 0.035651 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20289 | 0.20289 | 0.20289 | 0.0 | 1.05 Other | | 0.01278 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 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: 436930 ave 436930 max 436930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436930 Ave neighs/atom = 218.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.435121882772, Press = -0.750159945210041 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7869.1848 -7869.1848 -7946.1523 -7946.1523 297.87211 297.87211 23356.183 23356.183 2633.7341 2633.7341 56000 -7871.4573 -7871.4573 -7945.2731 -7945.2731 285.6753.76963 253.76963 23377.091 23377.091 -276.7865 -276.7865 Loop time of 19.8668 on 1 procs for 1000 steps with 2000 atoms Performance: 4.349 ns/day, 5.519 hours/ns, 50.335 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 | 19.61 | 19.61 | 19.61 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055778 | 0.055778 | 0.055778 | 0.0 | 0.28 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.18739 | 0.18739 | 0.18739 | 0.0 | 0.94 Other | | 0.01331 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5625 ave 5625 max 5625 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: 437806 ave 437806 max 437806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437806 Ave neighs/atom = 218.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.489915484383, Press = 0.169860217931448 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7892.2894 -7892.2894 -7957.8612 -7957.8612 253.76963 253.76963 23377.091 23377.091 -276.7865 -276.7865 57000 -7892.4884 -7892.4884 -7957.4432 -7957.4432 251.38186 251.38186 23375.642 23375.642 -209.38399 -209.38399 Loop time of 19.6945 on 1 procs for 1000 steps with 2000 atoms Performance: 4.387 ns/day, 5.471 hours/ns, 50.776 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.398 | 19.398 | 19.398 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036 | 0.036 | 0.036 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20768 | 0.20768 | 0.20768 | 0.0 | 1.05 Other | | 0.05316 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5603 ave 5603 max 5603 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: 436170 ave 436170 max 436170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436170 Ave neighs/atom = 218.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.4304986226, Press = -0.517795689646748 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7892.4884 -7892.4884 -7957.4432 -7957.4432 251.38186 251.38186 23375.642 23375.642 -209.38399 -209.38399 58000 -7893.9431 -7893.9431 -7959.2346 -7959.2346 252.68476 252.68476 23353.174 23353.174 1014.9253 1014.9253 Loop time of 20.3898 on 1 procs for 1000 steps with 2000 atoms Performance: 4.237 ns/day, 5.664 hours/ns, 49.044 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.063 | 20.063 | 20.063 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065901 | 0.065901 | 0.065901 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18738 | 0.18738 | 0.18738 | 0.0.67 Other | | 0.01289 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644 ave 5644 max 5644 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: 434980 ave 434980 max 434980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434980 Ave neighs/atom = 217.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.514303231184, Press = -0.687190332124643 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7872.5257 -7872.5257 -7947.1629 -7947.1629 288.85381 288.85381 23387.074 23387.074 259.37848 259.37848 59000 -7870.0983 -7870.0983 -7945.6053 -7945.6053 292.22009 292.22009 23401.997 23401.997 -609.25118 -609.25118 Loop time of 18.0658 on 1 procs for 1000 steps with 2000 atoms Performance: 4.783 ns/day, 5.018 hours/ns, 55.353 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 | 17.837 | 17.837 | 17.837 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036616 | 0.036616 | 0.036616 | 0.0 | 0.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15909 | 0.15909 | 0.15909 | 0.0 | 0.88 Other | | 0.03326 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5650 ave 5650 max 5650 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: 435364 ave 435364 max 435364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435364 Ave neighs/atom = 217.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.518008267436, Press = -0.521685650925648 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7870.0983 -7870.0983 -7945.6053 -7945.6053 292.22009 292.22009 23401.997 23401.997 -609.25118 -609.25118 60000 -7870.3119 -7870.3119 -7945.7418 -7945.7418 291.92164 291.92164 23417.444 23417.444 -1583.7985 -1583.7985 Loop time of 18.935 on 1 procs for 1000 steps with 2000 atoms Performance: 4.563 ns/day, 5.260 hours/ns, 52.812 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.68 | 18.68 | 18.68 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095833 | 0.095833 | 0.095833 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14671 | 0.14671 | 0.14671 | 0.0 | 0.77 Other | | 0.01285 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5593 ave 5593 max 5593 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: 434486 ave 434486 max 434486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434486 Ave neighs/atom = 217.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.509557932191, Press = -0.232378058126729 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7891.3436 -7891.3436 -7958.3054 -7958.3054 259.14931 259.14931 23344.285 23344.285 1983.7672 1983.7672 61000 -7892.4104 -7892.4104 -7959.5035 -7959.5035 259.6571 259.6571 23399.89 23399.89 -1794.0137 -1794.0137 Loop time of 16.2655 on 1 procs for 1000 steps with 2000 atoms Performance: 5.312 ns/day, 4.518 hours/ns, 61.480 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.047 | 16.047 | 16.047 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056248 | 0.056248 | 0.056248 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14899 | 0.14899 | 0.14899 | 0.0 | 0.92 Other | | 0.01322 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5626 ave 5626 max 5626 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: 438776 ave 438776 max 438776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438776 Ave neighs/atom = 219.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.452173430033, Press = 0.508893371001593 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7892.4104 -7892.4104 -7959.5035 -7959.5035 259.6571 259.6571 23399.89 23399.89 -1794.0137 -1794.0137 62000 -7892.212 -7892.212 -7957.9235 -7957.9235 254.3102 254.3102 23360.519 23360.519 652.34765 652.34765 Loop time of 16.293 on 1 procs for 1000 steps with 2000 atoms Performance: 5.303 ns/day, 4.526 hours/ns, 61.376 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.056 | 16.056 | 16.056 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076042 | 0.076042 | 0.076042 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12799 | 0.12799 | 0.12799 | 0.0 | 0.79 Other | | 0.03316 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5589 ave 5589 max 5589 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: 434802 ave 434802 max 434802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434802 Ave neighs/atom = 217.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.461722091373, Press = -1.10225633900422 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7892.212 -7892.212 -7957.9235 -7957.9235 254.3102 254.3102 23360.519 23360.519 652.34765 652.34765 63000 -7888.1569 -7888.1569 -7955.9299 -7955.9299 262.2885 262.2885 23370.029 23370.029 498.4297 498.4297 Loop time of 20.7365 on 1 procs for 1000 steps with 2000 atoms Performance: 4.167 ns/day, 5.760 hours/ns, 48.224 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.439 | 20.439 | 20.439 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055998 | 0.055998 | 0.055998 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20834 | 0.20834 | 0.20834 | 0.0 | 1.00 Other | | 0.03304 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5627 ave 5627 max 5627 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: 437668 ave 437668 max 437668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437668 Ave neighs/atom = 218.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.487086077878, Press = 0.0690312853490353 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7888.1569 -7888.1569 -7955.9299 -7955.9299 262.2885 262.2885 23370.029 23370.029 498.4297 498.4297 64000 -7891.9725 -7891.9725 -7956.6111 -7956.6111 250.15817 250.15817 23387.18 23387.18 -989.39156 -989.39156 Loop time of 21.1438 on 1 procs for 1000 steps with 2000 atoms Performance: 4.086 ns/day, 5.873 hours/ns, 47.295 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 | 20.889 | 20.889 | 20.889 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055458 | 0.055458 | 0.055458 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16702 | 0.16702 | 0.16702 | 0.0 | 0.79 Other | | 0.03261 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5615 ave 5615 max 5615 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: 436738 ave 436738 max 436738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436738 Ave neighs/atom = 218.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.497933125794, Press = -0.274534784160461 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7891.9725 -7891.9725 -7956.6111 -7956.6111 250.15817 250.15817 23387.18 23387.18 -989.39156 -989.39156 65000 -7893.2523 -7893.2523 -7957.0531 -7957.0531 246.91587 246.91587 23360.587 23360.587 1091.0706 1091.0706 Loop time of 20.2349 on 1 procs for 1000 steps with 2000 atoms Performance: 4.270 ns/day, 5.621 hours/ns, 49.420 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.939 | 19.939 | 19.939 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095626 | 0.095626 | 0.095626 | 0.0 | 0.47 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1676 | 0.1676 | 0.1676 | 0.0 | 0.83 Other | | 0.03301 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5625 ave 5625 max 5625 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: 435750 ave 435750 max 435750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435750 Ave neighs/atom = 217.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.507340274712, Press = -0.57267144638288 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7893.2523 -7893.2523 -7957.0531 -7957.0531 246.91587 246.91587 23360.587 23360.587 1091.0706 1091.0706 66000 -7893.6135 -7893.6135 -7958.2798 -7958.2798 250.26512 250.26512 23378.1 23378.1 -256.68721 -256.68721 Loop time of 23.5186 on 1 procs for 1000 steps with 2000 atoms Performance: 3.674 ns/day, 6.533 hours/ns, 42.519 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.162 | 23.162 | 23.162 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13551 | 0.13551 | 0.13551 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18809 | 0.18809 | 0.18809 | 0.0 | 0.80 Other | | 0.03299 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5639 ave 5639 max 5639 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: 437838 ave 437838 max 437838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437838 Ave neighs/atom = 218.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.492285469744, Press = -0.0590393473836644 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7893.6135 -7893.6135 -7958.2798 -7958.2798 250.26512 250.26512 23378.1 23378.1 -256.68721 -256.68721 67000 -7892.8671 -7892.8671 -7957.581 -7957.581 250.44952 250.44952 23346.408 23346.408 2003.7163 2003.7163 Loop time of 24.0297 on 1 procs for 1000 steps with 2000 atoms Performance: 3.596 ns/day, 6.675 hours/ns, 41.615 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.735 | 23.735 | 23.735 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051551 | 0.051551 | 0.051551 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21986 | 0.21986 | 0.21986 | 0.0 | 0.91 Other | | 0.02291 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5607 ave 5607 max 5607 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: 436258 ave 436258 max 436258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436258 Ave neighs/atom = 218.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.499694629651, Press = -0.556795760124265 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7892.8671 -7892.8671 -7957.581 -7957.581 250.44952 250.44952 23346.408 23346.408 2003.7163 2003.7163 68000 -7893.5577 -7893.5577 -7958.8144 -7958.8144 252.55018 252.55018 23398.88 23398.88 -1478.3125 -1478.3125 Loop time of 22.1106 on 1 procs for 1000 steps with 2000 atoms Performance: 3.908 ns/day, 6.142 hours41.862 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.592 | 23.592 | 23.592 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075603 | 0.075603 | 0.075603 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16738 | 0.16738 | 0.16738 | 0.0 | 0.70 Other | | 0.05306 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5647 ave 5647 max 5647 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: 434740 ave 434740 max 434740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434740 Ave neighs/atom = 217.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.647652816044, Press = -0.448238452375746 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7871.0422 -7871.0422 -7945.5259 -7945.5259 288.25939 288.25939 23405.844 23405.844 -761.04579 -761.04579 69000 -7870.378 -7870.378 -7945.0067 -7945.0067 288.8207 288.8207 23444.438 23444.438 -3605.3464 -3605.3464 Loop time of 23.4863 on 1 procs for 1000 steps with 2000 atoms Performance: 3.679 ns/day, 6.524 hours/ns, 42.578 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.299 | 23.299 | 23.299 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036004 | 0.036004 | 0.036004 | 0.0 | 0.15 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13819 | 0.13819 | 0.13819 | 0.0 | 0.59 Other | | 0.01321 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5647 ave 5647 max 5647 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: 434102 ave 434102 max 434102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434102 Ave neighs/atom = 217.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.637391087734, Press = 0.668495401231772 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7870.378 -7870.378 -7945.0067 -7945.0067 288.8207 288.8207 23444.438 23444.438 -3605.3464 -3605.3464 70000 -7873.559 -7873.559 -7947.9425 -7947.9425 287.87165 287.87165 23433.289 23433.289 -3296.0462 -3296.0462 Loop time of 22.7822 on 1 procs for 1000 steps with 2000 atoms Performance: 3.792 ns/day, 6.328 hours/ns, 43.894 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.571 | 22.571 | 22.571 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057201 | 0.057201 | 0.057201 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12004 | 0.12004 | 0.12004 | 0.0 | 0.53 Other | | 0.03374 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5604 ave 5604 max 5604 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: 431802 ave 431802 max 431802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431802 Ave neighs/atom = 215.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.621563748828, Press = 1.14789379639834 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7873.559 -7873.559 -7947.9425 -7947.9425 287.87165 287.87165 23433.289 23433.289 -3296.0462 -3296.0462 71000 -7872.3244 -7872.3244 -7948.8722 -7948.8722 296.24798 296.24798 23395.408 23395.408 -196.63917 -196.63917 Loop time of 21.1931 on 1 procs for 1000 steps with 2000 atoms Performance: 4.077 ns/day, 5.887 hours/ns, 47.185 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 | 20.976 | 20.976 | 20.976 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056116 | 0.056116 | 0.056116 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14847 | 0.14847 | 0.14847 | 0.0 | 0.70 Other | | 0.01275 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5619 ave 5619 max 5619 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: 432380 ave 432380 max 432380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432380 Ave neighs/atom = 216.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.599778840035, Press = 0.787505077793522 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7872.3244 -7872.3244 -7948.8722 -7948.8722 296.24798 296.24798 23395.408 23395.408 -196.63917 -196.63917 72000 -7868.8912 -7868.8912 -7944.9213 -7944.9213 294.24442 294.24442 23388.074 23388.074 545.1127 545.1127 Loop time of 21.1874 on 1 procs for 1000 steps with 2000 atoms Performance: 4.078 ns/day, 5.885 hours/ns, 47.198 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 | 20.872 | 20.872 | 20.872 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095042 | 0.095042 | 0.095042 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18737 | 0.18737 | 0.18737 | 0.0 | 0.88 Other | | 0.03324 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5626 ave 5626 max 5626 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: 435032 ave 435032 max 435032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435032 Ave neighs/atom = 217.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.537175117205, Press = 0.935202096448454 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7868.8912 -7868.8912 -7944.9213 -7944.9213 294.24442 294.24442 23388.074 23388.074 545.1127 545.1127 73000 -7871.6683 -7871.6683 -7947.7964 -7947.7964 294.62338 294.62338 23384.89 23384.89 325.9455 325.9455 Loop time of 21.0506 on 1 procs for 1000 steps with 2000 atoms Performance: 4.104 ns/day, 5.847 hours/ns, 47.505 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 | 20.757 | 20.757 | 20.757 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054574 | 0.054574 | 0.054574 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18649 | 0.18649 | 0.18649 | 0.0 | 0.89 Other | | 0.05266 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644 ave 5644 max 5644 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: 435454 ave 435454 max 435454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435454 Ave neighs/atom = 217.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.531138185903, Press = 1.12887767762562 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7871.6683 -7871.6683 -7947.7964 -7947.7964 294.62338 294.62338 23384.89 23384.89 325.9455 325.9455 74000 -7871.3602 -7871.3602 -7946.5578 -7946.5578 291.02236 291.02236 23377.139 23377.139 740.50081 740.50081 Loop time of 20.9203 on 1 procs for 1000 steps with 2000 atoms Performance: 4.130 ns/day, 5.811 hours/ns, 47.801 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 | 20.584 | 20.584 | 20.584 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075656 | 0.075656 | 0.075656 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24795 | 0.24795 | 0.24795 | 0.0 | 1.19 Other | | 0.01283 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5597 ave 5597 max 5597 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: 435730 ave 435730 max 435730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435730 Ave neighs/atom = 217.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.56139045712, Press = 0.399331279552641 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7871.3602 -7871.3602 -7946.5578 -7946.5578 291.02236 291.02236 23377.139 23377.139 740.50081 740.50081 75000 -7868.3778 -7868.3778 -7943.7193 -7943.7193 291.57948 291.57948 23397.63 23397.63 -262.01776 -262.01776 Loop time of 21.0341 on 1 procs for 1000 steps with 2000 atoms Performance: 4.108 ns/day, 5.843 hours/ns, 47.542 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 | 20.718 | 20.718 | 20.718 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076123 | 0.076123 | 0.076123 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2273 | 0.2273 | 0.2273 | 0.0 | 1.08 Other | | 0.01259 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5647 ave 5647 max 5647 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: 436254 ave 436254 max 436254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436254 Ave neighs/atom = 218.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.571166609845, Press = 0.0194987532034153 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7868.3778 -7868.3778 -7943.7193 -7943.7193 291.57948 291.57948 23397.63 23397.63 -262.01776 -262.01776 76000 -7871.0146 -7871.0146 -7945.6637 -7945.6637 288.89958 288.89958 23383.748 23383.748 888.65213 888.65213 Loop time of 21.2032 on 1 procs for 1000 steps with 2000 atoms Performance: 4.075 ns/day, 5.890 hours/ns, 47.163 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 | 20.888 | 20.888 | 20.888 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095011 | 0.095011 | 0.095011 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18752 | 0.18752 | 0.18752 | 0.0 | 0.88 Other | | 0.03285 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5619 ave 5619 max 5619 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: 434788 ave 434788 max 434788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434788 Ave neighs/atom = 217.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.578600225847, Press = -0.0681189546809294 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7871.0146 -7871.0146 -7945.6637 -7945.6637 288.89958 288.89958 23383.748 23383.748 888.65213 888.65213 77000 -7869.3391 -7869.3391 -7947.309 -7947.309 301.75144 301.75144 23371.722 23371.722 1688.5316 1688.5316 Loop time of 21.1781 on 1 procs for 1000 steps with 2000 atoms Performance: 4.080 ns/day, 5.883 hours/ns, 47.219 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.922 | 20.922 | 20.922 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076805 | 0.076805 | 0.076805 | 0.0 | 0.36 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16688 | 0.16688 | 0.16688 | 0.0 | 0.79 Other | | 0.0128 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5663 ave 5663 max 5663 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: 435710 ave 435710 max 435710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435710 Ave neighs/atom = 217.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.581438845709, Press = -0.449945068409721 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -7869.3391 -7869.3391 -7947.309 -7947.309 301.75144 301.75144 23371.722 23371.722 1688.5316 1688.5316 78000 -7870.8368 -7870.8368 -7945.3572 -7945.3572 288.40175 288.40175 23395.31 23395.31 -169.03007 -169.03007 Loop time of 20.9711 on 1 procs for 1000 steps with 2000 atoms Performance: 4.120 ns/day, 5.825 hours/ns, 47.685 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 | 20.696 | 20.696 | 20.696 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094905 | 0.094905 | 0.094905 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16751 | 0.16751 | 0.16751 | 0.0 | 0.80 Other | | 0.01282 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5671 ave 5671 max 5671 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: 436586 ave 436586 max 436586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436586 Ave neighs/atom = 218.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.58808688619, Press = -0.79940902190304 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -7870.8368 -7870.8368 -7945.3572 -7945.3572 288.40175 288.40175 23395.31 23395.31 -169.03007 -169.03007 79000 -7871.5548 -7871.5548 -7947.0698 -7947.0698 292.2507 292.2507 23427.905 23427.905 -2309.6719 -2309.6719 Loop time of 19.9662 on 1 procs for 1000 steps with 2000 atoms Performance: 4.327 ns/day, 5.546 hours/ns, 50.085 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.75 | 19.75 | 19.75 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075832 | 0.075832 | 0.075832 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12712 | 0.12712 | 0.12712 | 0.0 | 0.64 Other | | 0.01283 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5645 ave 5645 max 5645 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: 435002 ave 435002 max 435002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435002 Ave neighs/atom = 217.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.620092535102, Press = -1.41136082610749 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -7871.5548 -7871.5548 -7947.0698 -7947.0698 292.2507 292.2507 23427.905 23427.905 -2309.6719 -2309.6719 80000 -7870.0617 -7870.0617 -7947.6636 -7947.6636 300.32746 300.32746 23406.961 23406.961 -1055.4577 -1055.4577 Loop time of 20.6013 on 1 procs for 1000 steps with 2000 atoms Performance: 4.194 ns/day, 5.723 hours/ns, 48.541 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.307 | 20.307 | 20.307 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034493 | 0.034493 | 0.034493 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24662 | 0.24662 | 0.24662 | 0.0 | 1.20 Other | | 0.0127 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5592 ave 5592 max 5592 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: 432850 ave 432850 max 432850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432850 Ave neighs/atom = 216.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.599121685634, Press = -0.297636273572543 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -7870.0617 -7870.0617 -7947.6636 -7947.6636 300.32746 300.32746 23406.961 23406.961 -1055.4577 -1055.4577 81000 -7874.1391 -7874.1391 -7947.9335 -7947.9335 285.59219 285.59219 23409.9 23409.9 -1054.0448 -1054.0448 Loop time of 24.3688 on 1 procs for 1000 steps with 2000 atoms Performance: 3.546 ns/day, 6.769 hours/ns, 41.036 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 | 24.025 | 24.025 | 24.025 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095101 | 0.095101 | 0.095101 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20599 | 0.20599 | 0.20599 | 0.0 | 0.85 Other | | 0.04281 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5628 ave 5628 max 5628 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: 434064 ave 434064 max 434064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434064 Ave neighs/atom = 217.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.564996977736, Press = 0.2425513457647 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -7874.1391 -7874.1391 -7947.9335 -7947.9335 285.59219 285.59219 23409.9 23409.9 -1054.0448 -1054.0448 82000 -7870.4345 -7870.4345 -7947.906 -7947.906 299.8227 299.8227 23420.347 23420.347 -1659.8231 -1659.8231 Loop time of 25.0148 on 1 procs for 1000 steps with 2000 atoms Performance: 3.454 ns/day, 6.949 hours/ns, 39.976 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.77 | 24.77 | 24.77 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055205 | 0.055205 | 0.055205 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12709 | 0.12709 | 0.12709 | 0.0 | 0.51 Other | | 0.06277 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5618 ave 5618 max 5618 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: 433950 ave 433950 max 433950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433950 Ave neighs/atom = 216.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.539705883726, Press = 0.467144305173822 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -7870.4345 -7870.4345 -7947.906 -7947.906 299.8227 299.8227 23420.347 23420.347 -1659.8231 -1659.8231 83000 -7873.0271 -7873.0271 -7946.933 -7946.933 286.02357 286.02357 23422.913 23422.913 -2253.3265 -2253.3265 Loop time of 23.0717 on 1 procs for 1000 steps with 2000 atoms Performance: 3.745 ns/day, 6.409 hours/ns, 43.343 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.797 | 22.797 | 22.797 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075408 | 0.075408 | 0.075408 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18673 | 0.18673 | 0.18673 | 0.0 | 0.81 Other | | 0.01255 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617 ave 5617 max 5617 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: 433114 ave 433114 max 433114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433114 Ave neighs/atom = 216.557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.541341204765, Press = 0.738099783764323 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -7873.0271 -7873.0271 -7946.933 -7946.933 286.02357 286.02357 23422.913 23422.913 -2253.3265 -2253.3265 84000 -7868.8568 -7868.8568 -7944.9456 -7944.9456 294.47143 294.47143 23407.798 23407.798 -824.27514 -824.27514 Loop time of 22.4012 on 1 procs for 1000 steps with 2000 atoms Performance: 3.857 ns/day, 6.223 hours/ns, 44.640 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.147 | 22.147 | 22.147 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03475 | 0.03475 | 0.03475 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1863 | 0.1863 | 0.1863 | 0.0 | 0.83 Other | | 0.03288 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5634 ave 5634 max 5634 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: 432934 ave 432934 max 432934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432934 Ave neighs/atom = 216.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.545947807491, Press = 0.731958789686339 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -7868.8568 -7868.8568 -7944.9456 -7944.9456 294.47143 294.47143 23407.798 23407.798 -824.27514 -824.27514 85000 -7871.1185 -7871.1185 -7948.0359 -7948.0359 297.67835 297.67835 23394.155 23394.155 -212.40859 -212.40859 Loop time of 23.9771 on 1 procs for 1000 steps with 2000 atoms Performance: 3.603 ns/day, 6.660 hours/ns, 41.707 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.662 | 23.662 | 23.662 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17494 | 0.17494 | 0.17494 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11704 | 0.11704 | 0.11704 | 0.0 | 0.49 Other | | 0.02272 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5622 ave 5622 max 5622 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: 433928 ave 433928 max 433928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433928 Ave neighs/atom = 216.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.559473845043, Press = 0.367044949855773 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -7871.1185 -7871.1185 -7948.0359 -7948.0359 297.67835 297.67835 23394.155 23394.155 -212.40859 -212.40859 86000 -7871.7286 -7871.7286 -7945.6305 -7945.6305 286.00808 286.00808 23404.543 23404.543 -776.43982 -776.43982 Loop time of 22.6983 on 1 procs for 1000 steps with 2000 atoms Performance: 3.806 ns/day, 6.305 hours/ns, 44.056 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 | 22.515 | 22.515 | 22.515 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064926 | 0.064926 | 0.064926 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10574 | 0.10574 | 0.10574 | 0.0 | 0.47 Other | | 0.01254 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5618 ave 5618 max 5618 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: 434972 ave 434972 max 434972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434972 Ave neighs/atom = 217.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.584142543748, Press = 0.223636164805862 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -7871.7286 -7871.7286 -7945.6305 -7945.6305 286.00808 286.00808 23404.543 23404.543 -776.43982 -776.43982 87000 -7869.6996 -7869.6996 -7946.0597 -7946.0597 295.52123 295.52123 23423.793 23423.793 -1783.5309 -1783.5309 Loop time of 23.513 on 1 procs for 1000 steps with 2000 atoms Performance: 3.675 ns/day, 6.531 hours/ns, 42.530 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.155 | 23.155 | 23.155 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13595 | 0.13595 | 0.13595 | 0.0 | 0.58 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.20906 | 0.20906 | 0.20906 | 0.0 | 0.89 Other | | 0.01286 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5633 ave 5633 max 5633 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: 434518 ave 434518 max 434518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434518 Ave neighs/atom = 217.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.569130218164, Press = 0.382464946624718 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -7869.6996 -7869.6996 -7946.0597 -7946.0597 295.52123 295.52123 23423.793 23423.793 -1783.5309 -1783.5309 88000 -7872.3547 -7872.3547 -7946.8422 -7946.8422 288.2743 288.2743 23432.599 23432.599 -2745.8357 -2745.8357 Loop time of 23.8059 on 1 procs for 1000 steps with 2000 atoms Performance: 3.629 ns/day, 6.613 hours/ns, 42.006 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.489 | 23.489 | 23.489 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055557 | 0.055557 | 0.055557 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22817 | 0.22817 | 0.22817 | 0.0 | 0.96 Other | | 0.03315 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5628 ave 5628 max 5628 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: 433092 ave 433092 max 433092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433092 Ave neighs/atom = 216.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.541776866766, Press = 0.681056146547213 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -7872.3547 -7872.3547 -7946.8422 -7946.8422 288.2743 288.2743 23432.599 23432.599 -2745.8357 -2745.8357 89000 -7868.2715 -7868.2715 -7946.0366 -7946.0366 300.95895 300.95895 23403.437 23403.437 -479.9208 -479.9208 Loop time of 23.3988 on 1 procs for 1000 steps with 2000 atoms Performance: 3.692 ns/day, 6.500 hours/ns, 42.737 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.963 | 22.963 | 22.963 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11469 | 0.11469 | 0.11469 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26838 | 0.26838 | 0.26838 | 0.0 | 1.15 Other | | 0.05299 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5591 ave 5591 max 5591 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: 432738 ave 432738 max 432738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432738 Ave neighs/atom = 216.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.528869464729, Press = 0.962987898971245 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -7868.2715 -7868.2715 -7946.0366 -7946.0366 300.95895 300.95895 23403.437 23403.437 -479.9208 -479.9208 90000 -7872.0996 -7872.0996 -7948.4694 -7948.4694 295.55922 295.55922 23370.944 23370.944 1519.5172 1519.5172 Loop time of 23.4311 on 1 procs for 1000 steps with 2000 atoms Performance: 3.687 ns/day, 6.509 hours/ns, 42.678 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.996 | 22.996 | 22.996 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094862 | 0.094862 | 0.094862 | 0.0 | 0.40 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.28724 | 0.28724 | 0.28724 | 0.0 | 1.23 Other | | 0.05283 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5608 ave 5608 max 5608 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: 434428 ave 434428 max 434428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434428 Ave neighs/atom = 217.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.519232574532, Press = 1.16110734958068 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -7872.0996 -7872.0996 -7948.4694 -7948.4694 295.55922 295.55922 23370.944 23370.944 1519.5172 1519.5172 91000 -7870.3743 -7870.3743 -7945.6031 -7945.6031 291.14324 291.14324 23371.841 23371.841 1583.6954 1583.6954 Loop time of 23.2737 on 1 procs for 1000 steps with 2000 atoms Performance: 3.712 ns/day, 6.465 hours/ns, 42.967 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.019 | 23.019 | 23.019 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055362 | 0.055362 | 0.055362 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1861 | 0.1861 | 0.1861 | 0.0 | 0.80 Other | | 0.01278 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644 ave 5644 max 5644 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: 436632 ave 436632 max 436632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436632 Ave neighs/atom = 218.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.485298063593, Press = 0.527886814811416 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -7870.3743 -7870.3743 -7945.6031 -7945.6031 291.14324 291.14324 23371.841 23371.841 1583.6954 1583.6954 92000 -7872.2538 -7872.2538 -7948.7711 -7948.7711 296.12982 296.12982 23370.661 23370.661 1621.8491 1621.8491 Loop time of 22.6322 on 1 procs for 1000 steps with 2000 atoms Performance: 3.818 ns/day, 6.287 hours/ns, 44.185 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.356 | 22.356 | 22.356 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055936 | 0.055936 | 0.055936 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14697 | 0.14697 | 0.14697 | 0.0 | 0.65 Other | | 0.07287 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5623 ave 5623 max 5623 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: 436482 ave 436482 max 436482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436482 Ave neighs/atom = 218.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.480907933375, Press = 0.0762043062255318 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -7872.2538 -7872.2538 -7948.7711 -7948.7711 296.12982 296.12982 23370.661 23370.661 1621.8491 1621.8491 93000 -7873.0996 -7873.0996 -7946.7856 -7946.7856 285.17236 285.17236 23370.411 23370.411 1650.1256 1650.1256 Loop time of 23.573 on 1 procs for 1000 steps with 2000 atoms Performance: 3.665 ns/day, 6.548 hours/ns, 42.421 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.258 | 23.258 | 23.258 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094873 | 0.094873 | 0.094873 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18754 | 0.18754 | 0.18754 | 0.0 | 0.80 Other | | 0.03264 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5629 ave 5629 max 5629 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: 436698 ave 436698 max 436698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436698 Ave neighs/atom = 218.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.443030505025, Press = -0.0466220475867444 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -7873.0996 -7873.0996 -7946.7856 -7946.7856 285.17236 285.17236 23370.411 23370.411 1650.1256 1650.1256 94000 -7869.7961 -7869.7961 -7945.7282 -7945.7282 293.86486 293.86486 23387.586 23387.586 703.76688 703.76688 Loop time of 23.399 on 1 procs for 1000 steps with 2000 atoms Performance: 3.692 ns/day, 6.500 hours/ns, 42.737 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.134 | 23.134 | 23.134 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07505 | 0.07505 | 0.07505 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15752 | 0.15752 | 0.15752 | 0.0 | 0.67 Other | | 0.03263 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5634 ave 5634 max 5634 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: 436502 ave 436502 max 436502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436502 Ave neighs/atom = 218.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.429426718904, Press = -0.212925331430428 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -7869.7961 -7869.7961 -7945.7282 -7945.7282 293.86486 293.86486 23387.586 23387.586 703.76688 703.76688 95000 -7873.938 -7873.938 -7947.2151 -7947.2151 283.58974 283.58974 23402.376 23402.376 -728.78662 -728.78662 Loop time of 23.9929 on 1 procs for 1000 steps with 2000 atoms Performance: 3.601 ns/day, 6.665 hours/ns, 41.679 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.658 | 23.658 | 23.658 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095245 | 0.095245 | 0.095245 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22721 | 0.22721 | 0.22721 | 0.0 | 0.95 Other | | 0.01289 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5656 ave 5656 max 5656 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: 435498 ave 435498 max 435498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435498 Ave neighs/atom = 217.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.395129299098, Press = -0.359481350015152 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -7873.938 -7873.938 -7947.2151 -7947.2151 283.58974 283.58974 23402.376 23402.376 -728.78662 -728.78662 96000 -7869.9863 -7869.9863 -7946.3122 -7946.3122 295.38949 295.38949 23407.398 23407.398 -933.26014 -933.26014 Loop time of 24.0398 on 1 procs for 1000 steps with 2000 atoms Performance: 3.594 ns/day, 6.678 hours/ns, 41.598 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.785 | 23.785 | 23.785 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094971 | 0.094971 | 0.094971 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14674 | 0.14674 | 0.14674 | 0.0 | 0.61 Other | | 0.01263 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5621 ave 5621 max 5621 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: 434526 ave 434526 max 434526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434526 Ave neighs/atom = 217.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.393652375584, Press = -0.694353074562648 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -7869.9863 -7869.9863 -7946.3122 -7946.3122 295.38949 295.38949 23407.398 23407.398 -933.26014 -933.26014 97000 -7872.3235 -7872.3235 -7947.1282 -7947.1282 289.50192 289.50192 23413.351 23413.351 -1328.5304 -1328.5304 Loop time of 23.1046 on 1 procs for 1000 steps with 2000 atoms Performance: 3.740 ns/day, 6.418 hours/ns, 43.281 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.81 | 22.81 | 22.81 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075375 | 0.075375 | 0.075375 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20658 | 0.20658 | 0.20658 | 0.0 | 0.89 Other | | 0.0127 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5642 ave 5642 max 5642 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: 434146 ave 434146 max 434146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434146 Ave neighs/atom = 217.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.395995102553, Press = -0.316427012600924 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -7872.3235 -7872.3235 -7947.1282 -7947.1282 289.50192 289.50192 23413.351 23413.351 -1328.5304 -1328.5304 98000 -7868.9139 -7868.9139 -7944.6145 -7944.6145 292.96905 292.96905 23432.928 23432.928 -2529.6568 -2529.6568 Loop time of 21.6052 on 1 procs for 1000 steps with 2000 atoms Performance: 3.999 ns/day, 6.001 hours/ns, 46.285 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.398 | 21.398 | 21.398 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065371 | 0.065371 | 0.065371 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12933 | 0.12933 | 0.12933 | 0.0 | 0.60 Other | | 0.01293 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5626 ave 5626 max 5626 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: 433956 ave 433956 max 433956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433956 Ave neighs/atom = 216.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.401100964685, Press = -0.481541780239361 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -7868.9139 -7868.9139 -7944.6145 -7944.6145 292.96905 292.96905 23432.928 23432.928 -2529.6568 -2529.6568 99000 -7870.957 -7870.957 -7946.3318 -7946.3318 291.70857 291.70857 23433.835 23433.835 -2522.1347 -2522.1347 Loop time of 23.0388 on 1 procs for 1000 steps with 2000 atoms Performance: 3.750 ns/day, 6.400 hours/ns, 43.405 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.762 | 22.762 | 22.762 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0762 | 0.0762 | 0.0762 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16739 | 0.16739 | 0.16739 | 0.0 | 0.73 Other | | 0.03283 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5612 ave 5612 max 5612 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: 432326 ave 432326 max 432326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432326 Ave neighs/atom = 216.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.417169111688, Press = -0.642317257756646 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -7870.957 -7870.957 -7946.3318 -7946.3318 291.70857 291.70857 23433.835 23433.835 -2522.1347 -2522.1347 100000 -7872.1431 -7872.1431 -7947.5729 -7947.5729 291.92115 291.92115 23416.799 23416.799 -1615.3878 -1615.3878 Loop time of 23.8977 on 1 procs for 1000 steps with 2000 atoms Performance: 3.615 ns/day, 6.638 hours/ns, 41.845 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 | 23.598 | 23.598 | 23.598 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096304 | 0.096304 | 0.096304 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16986 | 0.16986 | 0.16986 | 0.0 | 0.71 Other | | 0.03344 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5621 ave 5621 max 5621 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: 432200 ave 432200 max 432200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432200 Ave neighs/atom = 216.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.420106512481, Press = 0.0778781160871561 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -7872.1431 -7872.1431 -7947.5729 -7947.5729 291.92115 291.92115 23416.799 23416.799 -1615.3878 -1615.3878 101000 -7870.7128 -7870.7128 -7947.7151 -7947.7151 298.0067 298.0067 23418.178 23418.178 -1720.5831 -1720.5831 Loop time of 22.0092 on 1 procs for 1000 steps with 2000 atoms Performance: 3.926 ns/day, 6.114 hours/ns, 45.436 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 | 21.73 | 21.73 | 21.73 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075737 | 0.075737 | 0.075737 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1504 | 0.1504 | 0.1504 | 0.0 | 0.68 Other | | 0.05346 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5615 ave 5615 max 5615 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: 433734 ave 433734 max 433734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433734 Ave neighs/atom = 216.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.42303241873, Press = 0.445086865475145 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -7870.7128 -7870.7128 -7947.7151 -7947.7151 298.0067 298.0067 23418.178 23418.178 -1720.5831 -1720.5831 102000 -7868.0553 -7868.0553 -7943.6204 -7943.6204 292.44471 292.44471 23414.467 23414.467 -1186.2583 -1186.2583 Loop time of 20.6607 on 1 procs for 1000 steps with 2000 atoms Performance: 4.182 ns/day, 5.739 hours/ns, 48.401 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.265 | 20.265 | 20.265 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13543 | 0.13543 | 0.13543 | 0.0 | 0.66 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.20764 | 0.20764 | 0.20764 | 0.0 | 1.00 Other | | 0.05274 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5622 ave 5622 max 5622 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: 432960 ave 432960 max 432960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432960 Ave neighs/atom = 216.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.415715737463, Press = 0.5253489697042 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -7868.0553 -7868.0553 -7943.6204 -7943.6204 292.44471 292.44471 23414.467 23414.467 -1186.2583 -1186.2583 103000 -7872.5286 -7872.5286 -7949.2666 -7949.2666 296.98376 296.98376 23388.176 23388.176 146.63142 146.63142 Loop time of 21.3686 on 1 procs for 1000 steps with 2000 atoms Performance: 4.043 ns/day, 5.936 hours/ns, 46.798 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 | 21.032 | 21.032 | 21.032 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095663 | 0.095663 | 0.095663 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22831 | 0.22831 | 0.22831 | 0.0 | 1.07 Other | | 0.01283 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5633 ave 5633 max 5633 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: 433706 ave 433706 max 433706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433706 Ave neighs/atom = 216.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.406045728848, Press = 0.431108691379966 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -7872.5286 -7872.5286 -7949.2666 -7949.2666 296.98376 296.98376 23388.176 23388.176 146.63142 146.63142 104000 -7871.5449 -7871.5449 -7947.0165 -7947.0165 292.08288 292.08288 23396.023 23396.023 -190.87697 -190.87697 Loop time of 21.6211 on 1 procs for 1000 steps with 2000 atoms Performance: 3.996 ns/day, 6.006 hours/ns, 46.251 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 | 21.362 | 21.362 | 21.362 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097287 | 0.097287 | 0.097287 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14838 | 0.14838 | 0.14838 | 0.0 | 0.69 Other | | 0.01295 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5613 ave 5613 max 5613 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: 435376 ave 435376 max 435376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435376 Ave neighs/atom = 217.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.411351103771, Press = 0.0878964430516483 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -7871.5449 -7871.5449 -7947.0165 -7947.0165 292.08288 292.08288 23396.023 23396.023 -190.87697 -190.87697 105000 -7871.1122 -7871.1122 -7945.6026 -7945.6026 288.28557 288.28557 23389.374 23389.374 473.98968 473.98968 Loop time of 22.1894 on 1 procs for 1000 steps with 2000 atoms Performance: 3.894 ns/day, 6.164 hours/ns, 45.067 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 | 21.949 | 21.949 | 21.949 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056909 | 0.056909 | 0.056909 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17008 | 0.17008 | 0.17008 | 0.0 | 0.77 Other | | 0.01289 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5639 ave 5639 max 5639 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: 434958 ave 434958 max 434958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434958 Ave neighs/atom = 217.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.381092489688, Press = 0.14799772182356 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -7871.1122 -7871.1122 -7945.6026 -7945.6026 288.28557 288.28557 23389.374 23389.374 473.98968 473.98968 106000 -7872.1195 -7872.1195 -7946.5206 -7946.5206 287.93979 287.93979 23389.92 23389.92 417.18599 417.18599 Loop time of 22.1234 on 1 procs for 1000 steps with 2000 atoms Performance: 3.905 ns/day, 6.145 hours/ns, 45.201 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 | 21.824 | 21.824 | 21.824 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11671 | 0.11671 | 0.11671 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12921 | 0.12921 | 0.12921 | 0.0 | 0.58 Other | | 0.05351 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5660 ave 5660 max 5660 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: 435308 ave 435308 max 435308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435308 Ave neighs/atom = 217.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.374788914389, Press = 0.422079933797572 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -7872.1195 -7872.1195 -7946.5206 -7946.5206 287.93979 287.93979 23389.92 23389.92 417.18599 417.18599 107000 -7868.7708 -7868.7708 -7945.1094 -7945.1094 295.43835 295.43835 23390.545 23390.545 311.49993 311.49993 Loop time of 21.8529 on 1 procs for 1000 steps with 2000 atoms Performance: 3.954 ns/day, 6.070 hours/ns, 45.760 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 | 21.575 | 21.575 | 21.575 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11649 | 0.11649 | 0.11649 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14807 | 0.14807 | 0.14807 | 0.0 | 0.68 Other | | 0.01327 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5629 ave 5629 max 5629 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: 435316 ave 435316 max 435316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435316 Ave neighs/atom = 217.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.379735695912, Press = 0.419514171110489 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -7868.7708 -7868.7708 -7945.1094 -7945.1094 295.43835 295.43835 23390.545 23390.545 311.49993 311.49993 108000 -7872.1561 -7872.1561 -7947.0842 -7947.0842 289.97973 289.97973 23326.474 23326.474 4768.6411 4768.6411 Loop time of 21.4804 on 1 procs for 1000 steps with 2000 atoms Performance: 4.022 ns/day, 5.967 hours/ns, 46.554 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.279 | 21.279 | 21.279 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059925 | 0.059925 | 0.059925 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1287 | 0.1287 | 0.1287 | 0.0 | 0.60 Other | | 0.01299 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5625 ave 5625 max 5625 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: 435554 ave 435554 max 435554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435554 Ave neighs/atom = 217.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.401203428281, Press = 0.664928828552518 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -7872.1561 -7872.1561 -7947.0842 -7947.0842 289.97973 289.97973 23326.474 23326.474 4768.6411 4768.6411 109000 -7866.8949 -7866.8949 -7944.733 -7944.733 301.24144 301.24144 23354.047 23354.047 3114.7955 3114.7955 Loop time of 21.3073 on 1 procs for 1000 steps with 2000 atoms Performance: 4.055 ns/day, 5.919 hours/ns, 46.932 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 | 21.071 | 21.071 | 21.071 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075516 | 0.075516 | 0.075516 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14763 | 0.14763 | 0.14763 | 0.0 | 0.69 Other | | 0.01293 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5680 ave 5680 max 5680 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: 439502 ave 439502 max 439502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439502 Ave neighs/atom = 219.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.404934752588, Press = 0.165034315080675 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -7866.8949 -7866.8949 -7944.733 -7944.733 301.24144 301.24144 23354.047 23354.047 3114.7955 3114.7955 110000 -7872.4754 -7872.4754 -7945.95 -7945.95 284.3543 284.3543 23363.971 23363.971 2127.2721 2127.2721 Loop time of 18.9779 on 1 procs for 1000 steps with 2000 atoms Performance: 4.553 ns/day, 5.272 hours/ns, 52.693 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.653 | 18.653 | 18.653 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094878 | 0.094878 | 0.094878 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16689 | 0.16689 | 0.16689 | 0.0 | 0.88 Other | | 0.06268 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5643 ave 5643 max 5643 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: 437874 ave 437874 max 437874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437874 Ave neighs/atom = 218.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.424787767171, Press = -0.223854857912309 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -7872.4754 -7872.4754 -7945.95 -7945.95 284.3543 284.3543 23363.971 23363.971 2127.2721 2127.2721 111000 -7867.591 -7867.591 -7944.6672 -7944.6672 298.29294 298.29294 23390.085 23390.085 571.48657 571.48657 Loop time of 20.1598 on 1 procs for 1000 steps with 2000 atoms Performance: 4.286 ns/day, 5.600 hours/ns, 49.604 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.866 | 19.866 | 19.866 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05507 | 0.05507 | 0.05507 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22644 | 0.22644 | 0.22644 | 0.0 | 1.12 Other | | 0.01243 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5636 ave 5636 max 5636 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: 437366 ave 437366 max 437366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437366 Ave neighs/atom = 218.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.435703964083, Press = -0.441938324708086 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -7867.591 -7867.591 -7944.6672 -7944.6672 298.29294 298.29294 23390.085 23390.085 571.48657 571.48657 112000 -7871.529 -7871.529 -7945.4421 -7945.4421 286.05113 286.05113 23381.097 23381.097 1152.1749 1152.1749 Loop time of 18.5862 on 1 procs for 1000 steps with 2000 atoms Performance: 4.649 ns/day, 5.163 hours/ns, 53.803 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.414 | 18.414 | 18.414 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034829 | 0.034829 | 0.034829 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12421 | 0.12421 | 0.12421 | 0.0 | 0.67 Other | | 0.01288 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5653 ave 5653 max 5653 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: 435330 ave 435330 max 435330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435330 Ave neighs/atom = 217.665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.459959336952, Press = -0.450284499654155 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -7871.529 -7871.529 -7945.4421 -7945.4421 286.05113 286.05113 23381.097 23381.097 1152.1749 1152.1749 113000 -7866.1676 -7866.1676 -7943.2633 -7943.2633 298.36829 298.36829 23405.956 23405.956 -612.75699 -612.75699 Loop time of 19.1222 on 1 procs for 1000 steps with 2000 atoms Performance: 4.518 ns/day, 5.312 hours/ns, 52.295 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.826 | 18.826 | 18.826 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11474 | 0.11474 | 0.11474 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16846 | 0.16846 | 0.16846 | 0.0 | 0.88 Other | | 0.0125 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 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: 435864 ave 435864 max 435864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435864 Ave neighs/atom = 217.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.466699563576, Press = -0.625719606635543 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -7866.1676 -7866.1676 -7943.2633 -7943.2633 298.36829 298.36829 23405.956 23405.956 -612.75699 -612.75699 114000 -7872.2359 -7872.2359 -7946.0499 -7946.0499 285.66795 285.66795 23414.551 23414.551 -1224.8092 -1224.8092 Loop time of 18.3369 on 1 procs for 1000 steps with 2000 atoms Performance: 4.712 ns/day, 5.094 hours/ns, 54.535 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.09 | 18.09 | 18.09 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065532 | 0.065532 | 0.065532 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16723 | 0.16723 | 0.16723 | 0.0 | 0.91 Other | | 0.01372 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644 ave 5644 max 5644 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: 434116 ave 434116 max 434116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434116 Ave neighs/atom = 217.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.482786484262, Press = -0.874766710122103 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -7872.2359 -7872.2359 -7946.0499 -7946.0499 285.66795 285.66795 23414.551 23414.551 -1224.8092 -1224.8092 115000 -7872.4134 -7872.4134 -7946.9456 -7946.9456 288.44718 288.44718 23412.504 23412.504 -1448.2962 -1448.2962 Loop time of 17.6876 on 1 procs for 1000 steps with 2000 atoms Performance: 4.885 ns/day, 4.913 hours/ns, 56.537 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.462 | 17.462 | 17.462 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067079 | 0.067079 | 0.067079 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14629 | 0.14629 | 0.14629 | 0.0 | 0.83 Other | | 0.01267 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5635 ave 5635 max 5635 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: 433542 ave 433542 max 433542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433542 Ave neighs/atom = 216.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.500941750884, Press = -0.00187189985806607 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -7872.4134 -7872.4134 -7946.9456 -7946.9456 288.44718 288.44718 23412.504 23412.504 -1448.2962 -1448.2962 116000 -7866.8617 -7866.8617 -7946.5987 -7946.5987 308.59039 308.59039 23413.988 23413.988 -1185.4426 -1185.4426 Loop time of 18.414 on 1 procs for 1000 steps with 2000 atoms Performance: 4.692 ns/day, 5.115 hours/ns, 54.307 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.259 | 18.259 | 18.259 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035185 | 0.035185 | 0.035185 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10744 | 0.10744 | 0.10744 | 0.0 | 0.58 Other | | 0.01268 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5643 ave 5643 max 5643 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: 433412 ave 433412 max 433412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433412 Ave neighs/atom = 216.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.513771955937, Press = 0.0170668401858947 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -7866.8617 -7866.8617 -7946.5987 -7946.5987 308.59039 308.59039 23413.988 23413.988 -1185.4426 -1185.4426 117000 -7871.6908 -7871.6908 -7947.014 -7947.014 291.50852 291.50852 23409.715 23409.715 -1222.9545 -1222.9545 Loop time of 18.3419 on 1 procs for 1000 steps with 2000 atoms Performance: 4.711 ns/day, 5.095 hours/ns, 54.520 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.007 | 18.007 | 18.007 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054687 | 0.054687 | 0.054687 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24786 | 0.24786 | 0.24786 | 0.0 | 1.35 Other | | 0.03258 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5578 ave 5578 max 5578 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: 433792 ave 433792 max 433792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433792 Ave neighs/atom = 216.896 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.520546744243, Press = -0.0359483367217232 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -7871.6908 -7871.6908 -7947.014 -7947.014 291.50852 291.50852 23409.715 23409.715 -1222.9545 -1222.9545 118000 -7867.3889 -7867.3889 -7943.5754 -7943.5754 294.84956 294.84956 23422.999 23422.999 -1819.659 -1819.659 Loop time of 16.1703 on 1 procs for 1000 steps with 2000 atoms Performance: 5.343 ns/day, 4.492 hours/ns, 61.842 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.994 | 15.994 | 15.994 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035027 | 0.035027 | 0.035027 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086794 | 0.086794 | 0.086794 | 0.0 | 0.54 Other | | 0.05396 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5663 ave 5663 max 5663 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: 434148 ave 434148 max 434148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434148 Ave neighs/atom = 217.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.531193699057, Press = 0.295871753781322 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -7867.3889 -7867.3889 -7943.5754 -7943.5754 294.84956 294.84956 23422.999 23422.999 -1819.659 -1819.659 119000 -7870.8223 -7870.8223 -7947.251 -7947.251 295.78719 295.78719 23407.986 23407.986 -1151.8614 -1151.8614 Loop time of 19.355 on 1 procs for 1000 steps with 2000 atoms Performance: 4.464 ns/day, 5.376 hours/ns, 51.666 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.07 | 19.07 | 19.07 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074925 | 0.074925 | 0.074925 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19752 | 0.19752 | 0.19752 | 0.0 | 1.02 Other | | 0.01263 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5627 ave 5627 max 5627 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: 432706 ave 432706 max 432706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432706 Ave neighs/atom = 216.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.516591404347, Press = 1.05359240190172 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -7870.8223 -7870.8223 -7947.251 -7947.251 295.78719 295.78719 23407.986 23407.986 -1151.8614 -1151.8614 120000 -7871.0986 -7871.0986 -7948.0339 -7948.0339 297.7477 297.7477 23382.609 23382.609 504.39081 504.39081 Loop time of 20.9046 on 1 procs for 1000 steps with 2000 atoms Performance: 4.133 ns/day, 5.807 hours/ns, 47.836 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 | 20.709 | 20.709 | 20.709 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035029 | 0.035029 | 0.035029 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14622 | 0.14622 | 0.14622 | 0.0 | 0.70 Other | | 0.01467 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5631 ave 5631 max 5631 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: 434002 ave 434002 max 434002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434002 Ave neighs/atom = 217.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.505390249332, Press = 0.773691886973444 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -7871.0986 -7871.0986 -7948.0339 -7948.0339 297.7477 297.7477 23382.609 23382.609 504.39081 504.39081 121000 -7869.7302 -7869.7302 -7945.4471 -7945.4471 293.03235 293.03235 23363.214 23363.214 2256.044 2256.044 Loop time of 18.0824 on 1 procs for 1000 steps with 2000 atoms Performance: 4.778 ns/day, 5.023 hours/ns, 55.302 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.885 | 17.885 | 17.885 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075877 | 0.075877 | 0.075877 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10859 | 0.10859 | 0.10859 | 0.0 | 0.60 Other | | 0.0126 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5665 ave 5665 max 5665 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: 435840 ave 435840 max 435840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435840 Ave neighs/atom = 217.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.498124467681, Press = 0.375325307659058 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -7869.7302 -7869.7302 -7945.4471 -7945.4471 293.03235 293.03235 23363.214 23363.214 2256.044 2256.044 122000 -7871.4727 -7871.4727 -7946.0205 -7946.0205 288.50739 288.50739 23366.191 23366.191 1521.4468 1521.4468 Loop time of 17.2508 on 1 procs for 1000 steps with 2000 atoms Performance: 5.008 ns/day, 4.792 hours/ns, 57.968 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.993 | 16.993 | 16.993 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075738 | 0.075738 | 0.075738 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1268 | 0.1268 | 0.1268 | 0.0 | 0.74 Other | | 0.05563 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5652 ave 5652 max 5652 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: 437210 ave 437210 max 437210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437210 Ave neighs/atom = 218.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.510255480647, Press = 0.169544368855923 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -7871.4727 -7871.4727 -7946.0205 -7946.0205 288.50739 288.50739 23366.191 23366.191 1521.4468 1521.4468 123000 -7865.7297 -7865.7297 -7942.3897 -7942.3897 296.68214 296.68214 23391.211 23391.211 590.8636 590.8636 Loop time of 19.4159 on 1 procs for 1000 steps with 2000 atoms Performance: 4.450 ns/day, 5.393 hours/ns, 51.504 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.17 | 19.17 | 19.17 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035624 | 0.035624 | 0.035624 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19732 | 0.19732 | 0.19732 | 0.0 | 1.02 Other | | 0.01249 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5657 ave 5657 max 5657 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: 436574 ave 436574 max 436574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436574 Ave neighs/atom = 218.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.520444597558, Press = -0.0409316548116202 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -7865.7297 -7865.7297 -7942.3897 -7942.3897 296.68214 296.68214 23391.211 23391.211 590.8636 590.8636 124000 -7872.2287 -7872.2287 -7949.3628 -7949.3628 298.51711 298.51711 23387.174 23387.174 114.71362 114.71362 Loop time of 19.3298 on 1 procs for 1000 steps with 2000 atoms Performance: 4.470 ns/day, 5.369 hours/ns, 51.734 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.974 | 18.974 | 18.974 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096375 | 0.096375 | 0.096375 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22709 | 0.22709 | 0.22709 | 0.0 | 1.17 Other | | 0.03273 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5632 ave 5632 max 5632 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: 434854 ave 434854 max 434854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434854 Ave neighs/atom = 217.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.528098927064, Press = -0.155415456238732 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -7872.2287 -7872.2287 -7949.3628 -7949.3628 298.51711 298.51711 23387.174 23387.174 114.71362 114.71362 125000 -7868.5766 -7868.5766 -7945.3152 -7945.3152 296.98622 296.98622 23402.556 23402.556 -726.69575 -726.69575 Loop time of 19.9098 on 1 procs for 1000 steps with 2000 atoms Performance: 4.340 ns/day, 5.531 hours/ns, 50.226 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.656 | 19.656 | 19.656 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054524 | 0.054524 | 0.054524 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16638 | 0.16638 | 0.16638 | 0.0 | 0.84 Other | | 0.0329 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5622 ave 5622 max 5622 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: 435202 ave 435202 max 435202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435202 Ave neighs/atom = 217.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.540429185668, Press = -0.190438977111934 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -7868.5766 -7868.5766 -7945.3152 -7945.3152 296.98622 296.98622 23402.556 23402.556 -726.69575 -726.69575 126000 -7872.8622 -7872.8622 -7945.6698 -7945.6698 281.77283 281.77283 23394.588 23394.588 -273.64212 -273.64212 Loop time of 20.226 on 1 procs for 1000 steps with 2000 atoms Performance: 4.272 ns/day, 5.618 hours/ns, 49.441 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.952 | 19.952 | 19.952 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074967 | 0.074967 | 0.074967 | 0.0 | 0.37 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.1868 | 0.1868 | 0.1868 | 0.0 | 0.92 Other | | 0.01263 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5577 ave 5577 max 5577 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: 434660 ave 434660 max 434660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434660 Ave neighs/atom = 217.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.54557364413, Press = -0.134914110642668 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -7872.8622 -7872.8622 -7945.6698 -7945.6698 281.77283 281.77283 23394.588 23394.588 -273.64212 -273.64212 127000 -7869.0853 -7869.0853 -7945.9487 -7945.9487 297.46925 297.46925 23398.35 23398.35 -235.70098 -235.70098 Loop time of 19.7348 on 1 procs for 1000 steps with 2000 atoms Performance: 4.378 ns/day, 5.482 hours/ns, 50.672 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.54 | 19.54 | 19.54 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054966 | 0.054966 | 0.054966 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12662 | 0.12662 | 0.12662 | 0.0 | 0.64 Other | | 0.01296 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 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: 435086 ave 435086 max 435086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435086 Ave neighs/atom = 217.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.549329681702, Press = -0.345570264582498 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -7869.0853 -7869.0853 -7945.9487 -7945.9487 297.46925 297.46925 23398.35 23398.35 -235.70098 -235.70098 128000 -7868.7982 -7868.7982 -7946.2128 -7946.2128 299.60269 299.60269 23408.744 23408.744 -955.79488 -955.79488 Loop time of 20.1957 on 1 procs for 1000 steps with 2000 atoms Performance: 4.278 ns/day, 5.610 hours/ns, 49.515 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.899 | 19.899 | 19.899 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080255 | 0.080255 | 0.080255 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16345 | 0.16345 | 0.16345 | 0.0 | 0.81 Other | | 0.05308 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 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: 435028 ave 435028 max 435028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435028 Ave neighs/atom = 217.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.543530892305, Press = -0.8027701422657 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -7868.7982 -7868.7982 -7946.2128 -7946.2128 299.60269 299.60269 23408.744 23408.744 -955.79488 -955.79488 129000 -7871.4357 -7871.4357 -7945.4163 -7945.4163 286.31268 286.31268 23418.821 23418.821 -1811.4878 -1811.4878 Loop time of 18.8938 on 1 procs for 1000 steps with 2000 atoms Performance: 4.573 ns/day, 5.248 hours/ns, 52.927 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.687 | 18.687 | 18.687 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055987 | 0.055987 | 0.055987 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13766 | 0.13766 | 0.13766 | 0.0 | 0.73 Other | | 0.01295 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5638 ave 5638 max 5638 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: 433852 ave 433852 max 433852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433852 Ave neighs/atom = 216.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.564005594704, Press = -0.581517268364683 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -7871.4357 -7871.4357 -7945.4163 -7945.4163 286.31268 286.31268 23418.821 23418.821 -1811.4878 -1811.4878 130000 -7867.9192 -7867.9192 -7944.8414 -7944.8414 297.69698 297.69698 23412.258 23412.258 -1263.9475 -1263.9475 Loop time of 18.2355 on 1 procs for 1000 steps with 2000 atoms Performance: 4.738 ns/day, 5.065 hours/ns, 54.838 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.056 | 18.056 | 18.056 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035112 | 0.035112 | 0.035112 | 0.0 | 0.19 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.13194 | 0.13194 | 0.13194 | 0.0 | 0.72 Other | | 0.01287 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5662 ave 5662 max 5662 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: 433532 ave 433532 max 433532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433532 Ave neighs/atom = 216.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.566445343165, Press = -0.283938413208689 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -7867.9192 -7867.9192 -7944.8414 -7944.8414 297.69698 297.69698 23412.258 23412.258 -1263.9475 -1263.9475 131000 -7869.5112 -7869.5112 -7946.6178 -7946.6178 298.4105 298.4105 23417.315 23417.315 -1289.7295 -1289.7295 Loop time of 19.8435 on 1 procs for 1000 steps with 2000 atoms Performance: 4.354 ns/day, 5.512 hours/ns, 50.394 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.458 | 19.458 | 19.458 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11507 | 0.11507 | 0.11507 | 0.0 | 0.58 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23764 | 0.23764 | 0.23764 | 0.0 | 1.20 Other | | 0.03283 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5626 ave 5626 max 5626 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: 433828 ave 433828 max 433828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433828 Ave neighs/atom = 216.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.555924986656, Press = -0.106135317354605 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -7869.5112 -7869.5112 -7946.6178 -7946.6178 298.4105 298.4105 23417.315 23417.315 -1289.7295 -1289.7295 132000 -7873.5849 -7873.5849 -7948.5705 -7948.5705 290.20193 290.20193 23424.526 23424.526 -2247.7036 -2247.7036 Loop time of 17.202 on 1 procs for 1000 steps with 2000 atoms Performance: 5.023 ns/day, 4.778 hours/ns, 58.133 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.957 | 16.957 | 16.957 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074744 | 0.074744 | 0.074744 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15708 | 0.15708 | 0.15708 | 0.0 | 0.91 Other | | 0.01289 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5616 ave 5616 max 5616 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: 433206 ave 433206 max 433206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433206 Ave neighs/atom = 216.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.538627682511, Press = 0.0630860421817086 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -7873.5849 -7873.5849 -7948.5705 -7948.5705 290.20193 290.20193 23424.526 23424.526 -2247.7036 -2247.7036 133000 -7868.8693 -7868.8693 -7943.9506 -7943.9506 290.57219 290.57219 23423.064 23423.064 -1799.6068 -1799.6068 Loop time of 16.9084 on 1 procs for 1000 steps with 2000 atoms Performance: 5.110 ns/day, 4.697 hours/ns, 59.142 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.745 | 16.745 | 16.745 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035399 | 0.035399 | 0.035399 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10736 | 0.10736 | 0.10736 | 0.0 | 0.63 Other | | 0.02065 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5637 ave 5637 max 5637 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: 432944 ave 432944 max 432944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432944 Ave neighs/atom = 216.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.521336038116, Press = 0.0584766314380126 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -7868.8693 -7868.8693 -7943.9506 -7943.9506 290.57219 290.57219 23423.064 23423.064 -1799.6068 -1799.6068 134000 -7873.648 -7873.648 -7948.5415 -7948.5415 289.84561 289.84561 23438.079 23438.079 -3290.0006 -3290.0006 Loop time of 16.2963 on 1 procs for 1000 steps with 2000 atoms Performance: 5.302 ns/day, 4.527 hours/ns, 61.364 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.099 | 16.099 | 16.099 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034898 | 0.034898 | 0.034898 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14925 | 0.14925 | 0.14925 | 0.0 | 0.92 Other | | 0.01284 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5646 ave 5646 max 5646 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: 432980 ave 432980 max 432980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432980 Ave neighs/atom = 216.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.51270850368, Press = 0.17398579586762 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -7873.648 -7873.648 -7948.5415 -7948.5415 289.84561 289.84561 23438.079 23438.079 -3290.0006 -3290.0006 135000 -7870.3987 -7870.3987 -7946.3709 -7946.3709 294.02023 294.02023 23437.756 23437.756 -2981.4956 -2981.4956 Loop time of 18.3741 on 1 procs for 1000 steps with 2000 atoms Performance: 4.702 ns/day, 5.104 hours/ns, 54.424 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.078 | 18.078 | 18.078 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034944 | 0.034944 | 0.034944 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24821 | 0.24821 | 0.24821 | 0.0 | 1.35 Other | | 0.01281 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5603 ave 5603 max 5603 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: 432014 ave 432014 max 432014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432014 Ave neighs/atom = 216.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.495248174319, Press = 0.506939371863648 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -7870.3987 -7870.3987 -7946.3709 -7946.3709 294.02023 294.02023 23437.756 23437.756 -2981.4956 -2981.4956 136000 -7873.9254 -7873.9254 -7947.3895 -7947.3895 284.31379 284.31379 23409.332 23409.332 -1160.5423 -1160.5423 Loop time of 17.3082 on 1 procs for 1000 steps with 2000 atoms Performance: 4.992 ns/day, 4.808 hours/ns, 57.776 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.102 | 17.102 | 17.102 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055493 | 0.055493 | 0.055493 | 0.0 | 0.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13746 | 0.13746 | 0.13746 | 0.0 | 0.79 Other | | 0.01305 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5613 ave 5613 max 5613 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: 432032 ave 432032 max 432032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432032 Ave neighs/atom = 216.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.483220349631, Press = 0.356241556656891 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -7873.9254 -7873.9254 -7947.3895 -7947.3895 284.31379 284.31379 23409.332 23409.332 -1160.5423 -1160.5423 137000 -7870.6222 -7870.6222 -7947.3457 -7947.3457 296.92802 296.92802 23392.224 23392.224 87.827339 87.827339 Loop time of 18.7378 on 1 procs for 1000 steps with 2000 atoms Performance: 4.611 ns/day, 5.205 hours/ns, 53.368 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.465 | 18.465 | 18.465 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074854 | 0.074854 | 0.074854 | 0.0 | 0.40 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14508 | 0.14508 | 0.14508 | 0.0 | 0.77 Other | | 0.05277 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5623 ave 5623 max 5623 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: 434082 ave 434082 max 434082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434082 Ave neighs/atom = 217.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.460898126586, Press = 0.49137817001369 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -7870.6222 -7870.6222 -7947.3457 -7947.3457 296.92802 296.92802 23392.224 23392.224 87.827339 87.827339 138000 -7871.1957 -7871.1957 -7945.6086 -7945.6086 287.98553 287.98553 23387.458 23387.458 390.64056 390.64056 Loop time of 16.9368 on 1 procs for 1000 steps with 2000 atoms Performance: 5.101 ns/day, 4.705 hours/ns, 59.043 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.741 | 16.741 | 16.741 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055168 | 0.055168 | 0.055168 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10811 | 0.10811 | 0.10811 | 0.0 | 0.64 Other | | 0.03276 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5609 ave 5609 max 5609 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: 435198 ave 435198 max 435198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435198 Ave neighs/atom = 217.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.463182924242, Press = 0.370717600643689 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -7871.1957 -7871.1957 -7945.6086 -7945.6086 287.98553 287.98553 23387.458 23387.458 390.64056 390.64056 139000 -7869.0937 -7869.0937 -7944.5277 -7944.5277 291.93745 291.93745 23382.141 23382.141 992.65993 992.65993 Loop time of 17.1865 on 1 procs for 1000 steps with 2000 atoms Performance: 5.027 ns/day, 4.774 hours/ns, 58.185 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.992 | 16.992 | 16.992 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034946 | 0.034946 | 0.034946 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1466 | 0.1466 | 0.1466 | 0.0 | 0.85 Other | | 0.01313 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617 ave 5617 max 5617 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: 435338 ave 435338 max 435338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435338 Ave neighs/atom = 217.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.454880105104, Press = 0.482214067071315 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -7869.0937 -7869.0937 -7944.5277 -7944.5277 291.93745 291.93745 23382.141 23382.141 992.65993 992.65993 140000 -7872.1343 -7872.1343 -7949.0506 -7949.0506 297.67429 297.67429 23325.966 23325.966 4334.8866 4334.8866 Loop time of 15.5133 on 1 procs for 1000 steps with 2000 atoms Performance: 5.569 ns/day, 4.309 hours/ns, 64.461 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.359 | 15.359 | 15.359 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035869 | 0.035869 | 0.035869 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10511 | 0.10511 | 0.10511 | 0.0 | 0.68 Other | | 0.0131 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5665 ave 5665 max 5665 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: 435368 ave 435368 max 435368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435368 Ave neighs/atom = 217.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.450302109644, Press = 0.722262663605459 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -7872.1343 -7872.1343 -7949.0506 -7949.0506 297.67429 297.67429 23325.966 23325.966 4334.8866 4334.8866 141000 -7869.7999 -7869.7999 -7945.7608 -7945.7608 293.97635 293.97635 23353.588 23353.588 2861.4114 2861.4114 Loop time of 17.6013 on 1 procs for 1000 steps with 2000 atoms Performance: 4.909 ns/day, 4.889 hours/ns, 56.814 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.385 | 17.385 | 17.385 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034661 | 0.034661 | 0.034661 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16851 | 0.16851 | 0.16851 | 0.0 | 0.96 Other | | 0.01303 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5671 ave 5671 max 5671 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: 439536 ave 439536 max 439536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439536 Ave neighs/atom = 219.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.465949275466, Press = 0.258366545985706 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -7869.7999 -7869.7999 -7945.7608 -7945.7608 293.97635 293.97635 23353.588 23353.588 2861.4114 2861.4114 142000 -7866.815 -7866.815 -7945.0654 -7945.0654 302.8372 302.8372 23382.593 23382.593 1135.2231 1135.2231 Loop time of 18.9685 on 1 procs for 1000 steps with 2000 atoms Performance: 4.555 ns/day, 5.269 hours/ns, 52.719 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.664 | 18.664 | 18.664 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054741 | 0.054741 | 0.054741 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23645 | 0.23645 | 0.23645 | 0.0 | 1.25 Other | | 0.01304 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5689 ave 5689 max 5689 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: 437618 ave 437618 max 437618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437618 Ave neighs/atom = 218.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.473499516458, Press = 0.201484591925068 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -7866.815 -7866.815 -7945.0654 -7945.0654 302.8372 302.8372 23382.593 23382.593 1135.2231 1135.2231 143000 -7872.3409 -7872.3409 -7947.2142 -7947.2142 289.76754 289.76754 23388.715 23388.715 327.4896 327.4896 Loop time of 19.4553 on 1 procs for 1000 steps with 2000 atoms Performance: 4.441 ns/day, 5.404 hours/ns, 51.400 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.271 | 19.271 | 19.271 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074741 | 0.074741 | 0.074741 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.097044 | 0.097044 | 0.097044 | 0.0 | 0.50 Other | | 0.01261 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5710 ave 5710 max 5710 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: 435666 ave 435666 max 435666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435666 Ave neighs/atom = 217.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.487574423486, Press = 0.00726974511369077 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -7872.3409 -7872.3409 -7947.2142 -7947.2142 289.76754 289.76754 23388.715 23388.715 327.4896 327.4896 144000 -7872.3333 -7872.3333 -7946.7781 -7946.7781 288.10917 288.10917 23381.783 23381.783 746.0297 746.0297 Loop time of 18.0577 on 1 procs for 1000 steps with 2000 atoms Performance: 4.785 ns/day, 5.016 hours/ns, 55.378 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.844 | 17.844 | 17.844 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034716 | 0.034716 | 0.034716 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16599 | 0.16599 | 0.16599 | 0.0 | 0.92 Other | | 0.01252 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 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: 435210 ave 435210 max 435210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435210 Ave neighs/atom = 217.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.489193023396, Press = -0.390023279967476 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -7872.3333 -7872.3333 -7946.7781 -7946.7781 288.10917 288.10917 23381.783 23381.783 746.0297 746.0297 145000 -7871.9142 -7871.9142 -7947.3504 -7947.3504 291.94598 291.94598 23401.618 23401.618 -436.72313 -436.72313 Loop time of 19.9983 on 1 procs for 1000 steps with 2000 atoms Performance: 4.320 ns/day, 5.555 hours/ns, 50.004 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.705 | 19.705 | 19.705 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074449 | 0.074449 | 0.074449 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18591 | 0.18591 | 0.18591 | 0.0 | 0.93 Other | | 0.03246 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5625 ave 5625 max 5625 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: 435770 ave 435770 max 435770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435770 Ave neighs/atom = 217.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.468013894384, Press = -0.578478112438236 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -7871.9142 -7871.9142 -7947.3504 -7947.3504 291.94598 291.94598 23401.618 23401.618 -436.72313 -436.72313 146000 -7871.8128 -7871.8128 -7946.779 -7946.779 290.12705 290.12705 23417.757 23417.757 -1549.3073 -1549.3073 Loop time of 22.1768 on 1 procs for 1000 steps with 2000 atoms Performance: 3.896 ns/day, 6.160 hours/ns, 45.092 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.924 | 21.924 | 21.924 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074638 | 0.074638 | 0.074638 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12601 | 0.12601 | 0.12601 | 0.0 | 0.57 Other | | 0.05254 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5613 ave 5613 max 5613 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: 434232 ave 434232 max 434232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434232 Ave neighs/atom = 217.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.459171096399, Press = -0.332517315485666 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -7871.8128 -7871.8128 -7946.779 -7946.779 290.12705 290.12705 23417.757 23417.757 -1549.3073 -1549.3073 147000 -7868.1337 -7868.1337 -7944.7028 -7944.7028 296.33013 296.33013 23412.652 23412.652 -880.17454 -880.17454 Loop time of 22.865 on 1 procs for 1000 steps with 2000 atoms Performance: 3.779 ns/day, 6.351 hours/ns, 43.735 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 | 22.571 | 22.571 | 22.571 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0954 | 0.0954 | 0.0954 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16559 | 0.16559 | 0.16559 | 0.0 | 0.72 Other | | 0.03341 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617 ave 5617 max 5617 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: 433222 ave 433222 max 433222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433222 Ave neighs/atom = 216.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.447955792591, Press = -0.194622685670582 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -7868.1337 -7868.1337 -7944.7028 -7944.7028 296.33013 296.33013 23412.652 23412.652 -880.17454 -880.17454 148000 -7870.5773 -7870.5773 -7945.2933 -7945.2933 289.15859 289.15859 23403.459 23403.459 -609.33468 -609.33468 Loop time of 22.1924 on 1 procs for 1000 steps with 2000 atoms Performance: 3.893 ns/day, 6.165 hours/ns, 45.060 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.839 | 21.839 | 21.839 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07552 | 0.07552 | 0.07552 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24523 | 0.24523 | 0.24523 | 0.0 | 1.11 Other | | 0.03285 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5628 ave 5628 max 5628 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: 433804 ave 433804 max 433804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433804 Ave neighs/atom = 216.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.448950360762, Press = 0.0598995550268929 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -7870.5773 -7870.5773 -7945.2933 -7945.2933 289.15859 289.15859 23403.459 23403.459 -609.33468 -609.33468 149000 -7871.5481 -7871.5481 -7946.7315 -7946.7315 290.96759 290.96759 23369.98 23369.98 1721.5375 1721.5375 Loop time of 21.454 on 1 procs for 1000 steps with 2000 atoms Performance: 4.027 ns/day, 5.959 hours/ns, 46.611 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 | 21.202 | 21.202 | 21.202 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074797 | 0.074797 | 0.074797 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12503 | 0.12503 | 0.12503 | 0.0 | 0.58 Other | | 0.0526 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5638 ave 5638 max 5638 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: 434130 ave 434130 max 434130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434130 Ave neighs/atom = 217.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.465473219104, Press = 0.158972222662151 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -7871.5481 -7871.5481 -7946.7315 -7946.7315 290.96759 290.96759 23369.98 23369.98 1721.5375 1721.5375 150000 -7868.3658 -7868.3658 -7945.8079 -7945.8079 299.70884 299.70884 23323.862 23323.862 5044.6459 5044.6459 Loop time of 22.6273 on 1 procs for 1000 steps with 2000 atoms Performance: 3.818 ns/day, 6.285 hours/ns, 44.194 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.384 | 22.384 | 22.384 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055254 | 0.055254 | 0.055254 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1554 | 0.1554 | 0.1554 | 0.0 | 0.69 Other | | 0.03265 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 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: 436886 ave 436886 max 436886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436886 Ave neighs/atom = 218.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.471354235112, Press = -0.100248433482627 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -7868.3658 -7868.3658 -7945.8079 -7945.8079 299.70884 299.70884 23323.862 23323.862 5044.6459 5044.6459 151000 -7874.1471 -7874.1471 -7948.0696 -7948.0696 286.08791 286.08791 23370.249 23370.249 1468.1019 1468.1019 Loop time of 19.8491 on 1 procs for 1000 steps with 2000 atoms Performance: 4.353 ns/day, 5.514 hours/ns, 50.380 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.597 | 19.597 | 19.597 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055017 | 0.055017 | 0.055017 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18458 | 0.18458 | 0.18458 | 0.0 | 0.93 Other | | 0.01257 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5663 ave 5663 max 5663 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: 439718 ave 439718 max 439718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439718 Ave neighs/atom = 219.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.459619317004, Press = -0.202000298254252 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -7874.1471 -7874.1471 -7948.0696 -7948.0696 286.08791 286.08791 23370.249 23370.249 1468.1019 1468.1019 152000 -7868.9402 -7868.9402 -7944.9403 -7944.9403 294.12833 294.12833 23395.599 23395.599 20.739775 20.739775 Loop time of 20.477 on 1 procs for 1000 steps with 2000 atoms Performance: 4.219 ns/day, 5.688 hours/ns, 48.835 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.223 | 20.223 | 20.223 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074545 | 0.074545 | 0.074545 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16704 | 0.16704 | 0.16704 | 0.0 | 0.82 Other | | 0.01283 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5613 ave 5613 max 5613 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: 436830 ave 436830 max 436830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436830 Ave neighs/atom = 218.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.448497124068, Press = -0.0608155935672809 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -7868.9402 -7868.9402 -7944.9403 -7944.9403 294.12833 294.12833 23395.599 23395.599 20.739775 20.739775 153000 -7874.3448 -7874.3448 -7948.918 -7948.918 288.60585 288.60585 23397.402 23397.402 -639.62201 -639.62201 Loop time of 18.7305 on 1 procs for 1000 steps with 2000 atoms Performance: 4.613 ns/day, 5.203 hours/ns, 53.389 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 | 18.429 | 18.429 | 18.429 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094811 | 0.094811 | 0.094811 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19423 | 0.19423 | 0.19423 | 0.0 | 1.04 Other | | 0.01256 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617 ave 5617 max 5617 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: 435182 ave 435182 max 435182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435182 Ave neighs/atom = 217.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.437397341367, Press = -0.141955351051838 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -7874.3448 -7874.3448 -7948.918 -7948.918 288.60585 288.60585 23397.402 23397.402 -639.62201 -639.62201 154000 -7870.2642 -7870.2642 -7945.3636 -7945.3636 290.64225 290.64225 23416.2 23416.2 -1395.9323 -1395.9323 Loop time of 15.9965 on 1 procs for 1000 steps with 2000 atoms Performance: 5.401 ns/day, 4.443 hours/ns, 62.514 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.764 | 15.764 | 15.764 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054793 | 0.054793 | 0.054793 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16502 | 0.16502 | 0.16502 | 0.0 | 1.03 Other | | 0.0126 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644 ave 5644 max 5644 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: 435022 ave 435022 max 435022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435022 Ave neighs/atom = 217.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.424483368443, Press = -0.257508544247868 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -7870.2642 -7870.2642 -7945.3636 -7945.3636 290.64225 290.64225 23416.2 23416.2 -1395.9323 -1395.9323 155000 -7870.5564 -7870.5564 -7946.6401 -7946.6401 294.45156 294.45156 23449.534 23449.534 -3902.7552 -3902.7552 Loop time of 16.8867 on 1 procs for 1000 steps with 2000 atoms Performance: 5.116 ns/day, 4.691 hours/ns, 59.218 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.673 | 16.673 | 16.673 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055159 | 0.055159 | 0.055159 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14631 | 0.14631 | 0.14631 | 0.0 | 0.87 Other | | 0.0126 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5653 ave 5653 max 5653 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: 433576 ave 433576 max 433576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433576 Ave neighs/atom = 216.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.422807527675, Press = -0.434223856415218 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -7870.5564 -7870.5564 -7946.6401 -7946.6401 294.45156 294.45156 23449.534 23449.534 -3902.7552 -3902.7552 156000 -7867.6553 -7867.6553 -7944.3194 -7944.3194 296.69789 296.69789 23430.767 23430.767 -2471.8241 -2471.8241 Loop time of 13.1656 on 1 procs for 1000 steps with 2000 atoms Performance: 6.563 ns/day, 3.657 hours/ns, 75.955 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.971 | 12.971 | 12.971 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034559 | 0.034559 | 0.034559 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14764 | 0.14764 | 0.14764 | 0.0 | 1.12 Other | | 0.01284 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5606 ave 5606 max 5606 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: 431214 ave 431214 max 431214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431214 Ave neighs/atom = 215.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.435767429635, Press = 0.00227499349819409 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -7867.6553 -7867.6553 -7944.3194 -7944.3194 296.69789 296.69789 23430.767 23430.767 -2471.8241 -2471.8241 157000 -7871.9847 -7871.9847 -7946.4797 -7946.4797 288.30346 288.30346 23401.22 23401.22 -843.08545 -843.08545 Loop time of 15.7718 on 1 procs for 1000 steps with 2000 atoms Performance: 5.478 ns/day, 4.381 hours/ns, 63.404 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.604 | 15.604 | 15.604 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035502 | 0.035502 | 0.035502 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.098948 | 0.098948 | 0.098948 | 0.0 | 0.63 Other | | 0.0331 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5624 ave 5624 max 5624 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: 432674 ave 432674 max 432674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432674 Ave neighs/atom = 216.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.442645074438, Press = 0.0688735354238939 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -7871.9847 -7871.9847 -7946.4797 -7946.4797 288.30346 288.30346 23401.22 23401.22 -843.08545 -843.08545 158000 -7869.3929 -7869.3929 -7945.9566 -7945.9566 296.30933 296.30933 23404.376 23404.376 -865.63039 -865.63039 Loop time of 15.5423 on 1 procs for 1000 steps with 2000 atoms Performance: 5.559 ns/day, 4.317 hours/ns, 64.340 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.386 | 15.386 | 15.386 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034903 | 0.034903 | 0.034903 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1082 | 0.1082 | 0.1082 | 0.0 | 0.70 Other | | 0.01332 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5581 ave 5581 max 5581 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: 434646 ave 434646 max 434646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434646 Ave neighs/atom = 217.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.432384016635, Press = 0.243213594641664 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -7869.3929 -7869.3929 -7945.9566 -7945.9566 296.30933 296.30933 23404.376 23404.376 -865.63039 -865.63039 159000 -7872.0106 -7872.0106 -7947.2564 -7947.2564 291.20891 291.20891 23422.727 23422.727 -2018.625 -2018.625 Loop time of 18.1432 on 1 procs for 1000 steps with 2000 atoms Performance: 4.762 ns/day, 5.040 hours/ns, 55.117 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.898 | 17.898 | 17.898 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035928 | 0.035928 | 0.035928 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18642 | 0.18642 | 0.18642 | 0.0 | 1.03 Other | | 0.0231 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5585 ave 5585 max 5585 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: 434530 ave 434530 max 434530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434530 Ave neighs/atom = 217.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.428325372039, Press = 0.125463243228744 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -7872.0106 -7872.0106 -7947.2564 -7947.2564 291.20891 291.20891 23422.727 23422.727 -2018.625 -2018.625 160000 -7873.0313 -7873.0313 -7948.2261 -7948.2261 291.01165 291.01165 23422.054 23422.054 -2373.4317 -2373.4317 Loop time of 17.848 on 1 procs for 1000 steps with 2000 atoms Performance: 4.841 ns/day, 4.958 hours/ns, 56.029 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.63 | 17.63 | 17.63 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056609 | 0.056609 | 0.056609 | 0.0 | 0.32 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1087 | 0.1087 | 0.1087 | 0.0 | 0.61 Other | | 0.05303 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5629 ave 5629 max 5629 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: 432966 ave 432966 max 432966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432966 Ave neighs/atom = 216.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.434053217818, Press = 0.131810689926817 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -7873.0313 -7873.0313 -7948.2261 -7948.2261 291.01165 291.01165 23422.054 23422.054 -2373.4317 -2373.4317 161000 -7873.0401 -7873.0401 -7947.2776 -7947.2776 287.30666 287.30666 23429.933 23429.933 -2581.2293 -2581.2293 Loop time of 18.8713 on 1 procs for 1000 steps with 2000 atoms Performance: 4.578 ns/day, 5.242 hours/ns, 52.991 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.612 | 18.612 | 18.612 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095125 | 0.095125 | 0.095125 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14693 | 0.14693 | 0.14693 | 0.0 | 0.78 Other | | 0.01688 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5656 ave 5656 max 5656 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: 433048 ave 433048 max 433048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433048 Ave neighs/atom = 216.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.421436019761, Press = 0.0807835114187257 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -7873.0401 -7873.0401 -7947.2776 -7947.2776 287.30666 287.30666 23429.933 23429.933 -2581.2293 -2581.2293 162000 -7870.4149 -7870.4149 -7947.9732 -7947.9732 300.15852 300.15852 23429.843 23429.843 -2602.758 -2602.758 Loop time of 19.2011 on 1 procs for 1000 steps with 2000 atoms Performance: 4.500 ns/day, 5.334 hours/ns, 52.080 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.885 | 18.885 | 18.885 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055301 | 0.055301 | 0.055301 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16817 | 0.16817 | 0.16817 | 0.0 | 0.88 Other | | 0.09274 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5629 ave 5629 max 5629 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: 432656 ave 432656 max 432656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432656 Ave neighs/atom = 216.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.41188464817, Press = 0.301270504584612 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -7870.4149 -7870.4149 -7947.9732 -7947.9732 300.15852 300.15852 23429.843 23429.843 -2602.758 -2602.758 163000 -7871.4327 -7871.4327 -7946.8231 -7946.8231 291.76873 291.76873 23411.093 23411.093 -1615.9895 -1615.9895 Loop time of 18.5284 on 1 procs for 1000 steps with 2000 atoms Performance: 4.663 ns/day, 5.147 hours/ns, 53.971 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.353 | 18.353 | 18.353 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055231 | 0.055231 | 0.055231 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10769 | 0.10769 | 0.10769 | 0.0 | 0.58 Other | | 0.01269 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5620 ave 5620 max 5620 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: 432614 ave 432614 max 432614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432614 Ave neighs/atom = 216.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.408325927659, Press = 0.303122637668239 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -7871.4327 -7871.4327 -7946.8231 -7946.8231 291.76873 291.76873 23411.093 23411.093 -1615.9895 -1615.9895 164000 -7875.0593 -7875.0593 -7947.8692 -7947.8692 281.78183 281.78183 23400.614 23400.614 -824.12267 -824.12267 Loop time of 19.8554 on 1 procs for 1000 steps with 2000 atoms Performance: 4.351 ns/day, 5.515 hours/ns, 50.364 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.56 | 19.56 | 19.56 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11559 | 0.11559 | 0.11559 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16703 | 0.16703 | 0.16703 | 0.0 | 0.84 Other | | 0.01293 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5592 ave 5592 max 5592 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: 433962 ave 433962 max 433962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433962 Ave neighs/atom = 216.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.402983612653, Press = 0.241028694415906 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -7875.0593 -7875.0593 -7947.8692 -7947.8692 281.78183 281.78183 23400.614 23400.614 -824.12267 -824.12267 165000 -7870.171 -7870.171 -7946.0386 -7946.0386 293.6155 293.6155 23416.94 23416.94 -1715.3904 -1715.3904 Loop time of 17.4547 on 1 procs for 1000 steps with 2000 atoms Performance: 4.950 ns/day, 4.849 hours/ns, 57.291 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.301 | 17.301 | 17.301 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035114 | 0.035114 | 0.035114 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10548 | 0.10548 | 0.10548 | 0.0 | 0.60 Other | | 0.01276 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5614 ave 5614 max 5614 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: 434248 ave 434248 max 434248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434248 Ave neighs/atom = 217.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.387247741644, Press = 0.230080095347452 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -7870.171 -7870.171 -7946.0386 -7946.0386 293.6155 293.6155 23416.94 23416.94 -1715.3904 -1715.3904 166000 -7874.3847 -7874.3847 -7947.8298 -7947.8298 284.24002 284.24002 23406.048 23406.048 -931.76036 -931.76036 Loop time of 16.9595 on 1 procs for 1000 steps with 2000 atoms Performance: 5.094 ns/day, 4.711 hours/ns, 58.964 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.725 | 16.725 | 16.725 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054993 | 0.054993 | 0.054993 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16669 | 0.16669 | 0.16669 | 0.0 | 0.98 Other | | 0.01299 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5583 ave 5583 max 5583 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: 433422 ave 433422 max 433422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433422 Ave neighs/atom = 216.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.37372835308, Press = 0.271003693858231 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -7874.3847 -7874.3847 -7947.8298 -7947.8298 284.24002 284.24002 23406.048 23406.048 -931.76036 -931.76036 167000 -7869.3384 -7869.3384 -7946.785 -7946.785 299.72654 299.72654 23391.542 23391.542 493.66603 493.66603 Loop time of 18.0617 on 1 procs for 1000 steps with 2000 atoms Performance: 4.784 ns/day, 5.017 hours/ns, 55.366 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.885 | 17.885 | 17.885 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035821 | 0.035821 | 0.035821 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10834 | 0.10834 | 0.10834 | 0.0 | 0.60 Other | | 0.03276 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5621 ave 5621 max 5621 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: 434546 ave 434546 max 434546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434546 Ave neighs/atom = 217.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.36339263254, Press = 0.499671664600238 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -7869.3384 -7869.3384 -7946.785 -7946.785 299.72654 299.72654 23391.542 23391.542 493.66603 493.66603 168000 -7871.0271 -7871.0271 -7946.5193 -7946.5193 292.16252 292.16252 23377.021 23377.021 1231.0233 1231.0233 Loop time of 19.3217 on 1 procs for 1000 steps with 2000 atoms Performance: 4.472 ns/day, 5.367 hours/ns, 51.755 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.985 | 18.985 | 18.985 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11602 | 0.11602 | 0.11602 | 0.0 | 0.60 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.2079 | 0.2079 | 0.2079 | 0.0 | 1.08 Other | | 0.01291 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5704 ave 5704 max 5704 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: 435330 ave 435330 max 435330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435330 Ave neighs/atom = 217.665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.355934320336, Press = 0.949864249595554 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -7871.0271 -7871.0271 -7946.5193 -7946.5193 292.16252 292.16252 23377.021 23377.021 1231.0233 1231.0233 169000 -7873.129 -7873.129 -7945.0458 -7945.0458 278.32533 278.32533 23376.79 23376.79 999.10456 999.10456 Loop time of 19.3302 on 1 procs for 1000 steps with 2000 atoms Performance: 4.470 ns/day, 5.369 hours/ns, 51.733 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.051 | 19.051 | 19.051 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037082 | 0.037082 | 0.037082 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20868 | 0.20868 | 0.20868 | 0.0 | 1.08 Other | | 0.03302 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5657 ave 5657 max 5657 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: 436324 ave 436324 max 436324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436324 Ave neighs/atom = 218.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.355500469971, Press = 0.545431666389791 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -7873.129 -7873.129 -7945.0458 -7945.0458 278.32533 278.32533 23376.79 23376.79 999.10456 999.10456 170000 -7870.0621 -7870.0621 -7946.495 -7946.495 295.80331 295.80331 23364.085 23364.085 2577.0001 2577.0001 Loop time of 19.5472 on 1 procs for 1000 steps with 2000 atoms Performance: 4.420 ns/day, 5.430 hours/ns, 51.158 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.27 | 19.27 | 19.27 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075915 | 0.075915 | 0.075915 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16819 | 0.16819 | 0.16819 | 0.0 | 0.86 Other | | 0.03305 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644 ave 5644 max 5644 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: 436008 ave 436008 max 436008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436008 Ave neighs/atom = 218.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.355425599372, Press = 0.226422710228135 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -7870.0621 -7870.0621 -7946.495 -7946.495 295.80331 295.80331 23364.085 23364.085 2577.0001 2577.0001 171000 -7873.6165 -7873.6165 -7947.921 -7947.921 287.56596 287.56596 23357.76 23357.76 2666.8245 2666.8245 Loop time of 16.8968 on 1 procs for 1000 steps with 2000 atoms Performance: 5.113 ns/day, 4.694 hours/ns, 59.183 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.7 | 16.7 | 16.7 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03558 | 0.03558 | 0.03558 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.10868 | 0.10868 | 0.10868 | 0.0 | 0.64 Other | | 0.05284 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5645 ave 5645 max 5645 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: 437140 ave 437140 max 437140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437140 Ave neighs/atom = 218.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.34503764283, Press = 0.316710482218864 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -7873.6165 -7873.6165 -7947.921 -7947.921 287.56596 287.56596 23357.76 23357.76 2666.8245 2666.8245 172000 -7869.8804 -7869.8804 -7945.6832 -7945.6832 293.36461 293.36461 23379.541 23379.541 1320.4443 1320.4443 Loop time of 18.2848 on 1 procs for 1000 steps with 2000 atoms Performance: 4.725 ns/day, 5.079 hours/ns, 54.690 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.068 | 18.068 | 18.068 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055812 | 0.055812 | 0.055812 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12844 | 0.12844 | 0.12844 | 0.0 | 0.70 Other | | 0.03296 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5616 ave 5616 max 5616 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: 437906 ave 437906 max 437906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437906 Ave neighs/atom = 218.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.337946347217, Press = 0.241274028173936 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -7869.8804 -7869.8804 -7945.6832 -7945.6832 293.36461 293.36461 23379.541 23379.541 1320.4443 1320.4443 173000 -7873.2109 -7873.2109 -7947.4191 -7947.4191 287.19351 287.19351 23382.938 23382.938 474.82844 474.82844 Loop time of 21.9402 on 1 procs for 1000 steps with 2000 atoms Performance: 3.938 ns/day, 6.095 hours/ns, 45.578 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.632 | 21.632 | 21.632 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076085 | 0.076085 | 0.076085 | 0.0 | 0.35 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.2191 | 0.2191 | 0.2191 | 0.0 | 1.00 Other | | 0.01321 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5638 ave 5638 max 5638 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: 435914 ave 435914 max 435914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435914 Ave neighs/atom = 217.957 Neighbor list builds = 0 Dangerous builds = 0 23393.6765934493 LAMMPS calculation completed 2324151, Press = -0.0512701130768521 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -7893.085 -7893.085 -7958.7105 -7958.7105 253.97768 253.97768 23374.023 23374.023 -191.01547 -191.01547 174000 -7891.5103 -7891.5103 -7957.8854 -7957.8854 256.87854 256.87854 23363.945 23363.945 621.29956 621.29956 Loop time of 20.3615 on 1 procs for 1000 steps with 2000 atoms Performance: 4.243 ns/day, 5.656 hours/ns, 49.112 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.001 | 20.001 | 20.001 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13685 | 0.13685 | 0.13685 | 0.0 | 0.67 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21006 | 0.21006 | 0.21006 | 0.0 | 1.03 Other | | 0.01323 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5609 ave 5609 max 5609 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: 436562 ave 436562 max 436562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436562 Ave neighs/atom = 218.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.407525918456, Press = -0.0947586440311256 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -7891.5103 -7891.5103 -7957.8854 -7957.8854 256.87854 256.87854 23363.945 23363.945 621.29956 621.29956 175000 -7893.4821 -7893.4821 -7958.6714 -7958.6714 252.28907 252.28907 23379.163 23379.163 -685.54635 -685.54635 Loop time of 24.0548 on 1 procs for 1000 steps with 2000 atoms Performance: 3.592 ns/day, 6.682 hours/ns, 41.572 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.633 | 23.633 | 23.633 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1565 | 0.1565 | 0.1565 | 0.0 | 0.65 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25108 | 0.25108 | 0.25108 | 0.0 | 1.04 Other | | 0.01422 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 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: 437204 ave 437204 max 437204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437204 Ave neighs/atom = 218.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.407896265561, Press = 0.0962870958860095 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -7893.4821 -7893.4821 -7958.6714 -7958.6714 252.28907 252.28907 23379.163 23379.163 -685.54635 -685.54635 176000 -7892.5225 -7892.5225 -7957.287 -7957.287 250.64554 250.64554 23396.795 23396.795 -1395.5599 -1395.5599 Loop time of 23.5793 on 1 procs for 1000 steps with 2000 atoms Performance: 3.664 ns/day, 6.550 hours/ns, 42.410 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.271 | 23.271 | 23.271 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076351 | 0.076351 | 0.076351 | 0.0 | 0.32 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.19885 | 0.19885 | 0.19885 | 0.0 | 0.84 Other | | 0.03329 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 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: 436392 ave 436392 max 436392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436392 Ave neighs/atom = 218.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.394086918926, Press = -0.528059464180962 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -7892.5225 -7892.5225 -7957.287 -7957.287 250.64554 250.64554 23396.795 23396.795 -1395.5599 -1395.5599 177000 -7891.4143 -7891.4143 -7957.6248 -7957.6248 256.24167 256.24167 23347.312 23347.312 1767.3035 1767.3035 Loop time of 22.6541 on 1 procs for 1000 steps with 2000 atoms Performance: 3.814 ns/day, 6.293 hours/ns, 44.142 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.394 | 22.394 | 22.394 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076124 | 0.076124 | 0.076124 | 0.0 | 0.34 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.17039 | 0.17039 | 0.17039 | 0.0 | 0.75 Other | | 0.01313 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5627 ave 5627 max 5627 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: 434968 ave 434968 max 434968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434968 Ave neighs/atom = 217.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.398134929007, Press = -0.00876509153990566 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -7891.4143 -7891.4143 -7957.6248 -7957.6248 256.24167 256.24167 23347.312 23347.312 1767.3035 1767.3035 178000 -7893.1167 -7893.1167 -7959.3625 -7959.3625 256.37827 256.37827 23382.896 23382.896 -596.27729 -596.27729 Loop time of 22.1682 on 1 procs for 1000 steps with 2000 atoms Performance: 3.897 ns/day, 6.158 hours/ns, 45.110 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.896 | 21.896 | 21.896 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097139 | 0.097139 | 0.097139 | 0.0 | 0.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16073 | 0.16073 | 0.16073 | 0.0 | 0.73 Other | | 0.01393 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617 ave 5617 max 5617 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: 438414 ave 438414 max 438414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438414 Ave neighs/atom = 219.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.394784138944, Press = -0.130697189944677 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -7893.1167 -7893.1167 -7959.3625 -7959.3625 256.37827 256.37827 23382.896 23382.896 -596.27729 -596.27729 179000 -7891.3599 -7891.3599 -7956.6264 -7956.6264 252.58803 252.58803 23372.887 23372.887 78.760639 78.760639 Loop time of 26.4043 on 1 procs for 1000 steps with 2000 atoms Performance: 3.272 ns/day, 7.335 hours/ns, 37.873 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.08 | 26.08 | 26.08 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068097 | 0.068097 | 0.068097 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24299 | 0.24299 | 0.24299 | 0.0 | 0.92 Other | | 0.01354 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 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: 435948 ave 435948 max 435948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435948 Ave neighs/atom = 217.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.394287385538, Press = -0.0926465165957379 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -7891.3599 -7891.3599 -7956.6264 -7956.6264 252.58803 252.58803 23372.887 23372.887 78.760639 78.760639 180000 -7890.5671 -7890.5671 -7956.7583 -7956.7583 256.16687 256.16687 23401.327 23401.327 -1685.3055 -1685.3055 Loop time of 26.0801 on 1 procs for 1000 steps with 2000 atoms Performance: 3.313 ns/day, 7.244 hours/ns, 38.343 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.723 | 25.723 | 25.723 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076814 | 0.076814 | 0.076814 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20678 | 0.20678 | 0.20678 | 0.0 | 0.79 Other | | 0.0736 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5602 ave 5602 max 5602 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: 436310 ave 436310 max 436310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436310 Ave neighs/atom = 218.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.389715221503, Press = -0.357990274132326 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -7890.5671 -7890.5671 -7956.7583 -7956.7583 256.16687 256.16687 23401.327 23401.327 -1685.3055 -1685.3055 181000 -7891.6196 -7891.6196 -7957.3299 -7957.3299 254.30542 254.30542 23323.788 23323.788 3347.6728 3347.6728 Loop time of 26.5143 on 1 procs for 1000 steps with 2000 atoms Performance: 3.259 ns/day, 7.365 hours/ns, 37.715 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.174 | 26.174 | 26.174 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11687 | 0.11687 | 0.11687 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18997 | 0.18997 | 0.18997 | 0.0 | 0.72 Other | | 0.0336 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5594 ave 5594 max 5594 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: 434512 ave 434512 max 434512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434512 Ave neighs/atom = 217.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.380361308731, Press = 0.0250547139451541 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -7891.6196 -7891.6196 -7957.3299 -7957.3299 254.30542 254.30542 23323.788 23323.788 3347.6728 3347.6728 182000 -7890.0126 -7890.0126 -7956.4228 -7956.4228 257.01422 257.01422 23411.688 23411.688 -2391.9103 -2391.9103 Loop time of 25.9854 on 1 procs for 1000 steps with 2000 atoms Performance: 3.325 ns/day, 7.218 hours/ns, 38.483 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.583 | 25.583 | 25.583 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096842 | 0.096842 | 0.096842 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27199 | 0.27199 | 0.27199 | 0.0 | 1.05 Other | | 0.03368 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5666 ave 5666 max 5666 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: 440088 ave 440088 max 440088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440088 Ave neighs/atom = 220.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.373046979817, Press = -0.0331611105991866 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -7890.0126 -7890.0126 -7956.4228 -7956.4228 257.01422 257.01422 23411.688 23411.688 -2391.9103 -2391.9103 183000 -7891.6089 -7891.6089 -7959.3309 -7959.3309 262.0911 262.0911 23348.102 23348.102 1694.6994 1694.6994 Loop time of 25.5359 on 1 procs for 1000 steps with 2000 atoms Performance: 3.383 ns/day, 7.093 hours/ns, 39.161 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 | 25.125 | 25.125 | 25.125 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05677 | 0.05677 | 0.05677 | 0.0 | 0.22 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.30048 | 0.30048 | 0.30048 | 0.0 | 1.18 Other | | 0.05364 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5606 ave 5606 max 5606 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: 433820 ave 433820 max 433820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433820 Ave neighs/atom = 216.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.378559648592, Press = -0.19003775480336 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -7891.6089 -7891.6089 -7959.3309 -7959.3309 262.0911 262.0911 23348.102 23348.102 1694.6994 1694.6994 184000 -7890.2295 -7890.2295 -7956.6925 -7956.6925 257.21845 257.21845 23414.176 23414.176 -2588.2351 -2588.2351 Loop time of 24.8487 on 1 procs for 1000 steps with 2000 atoms Performance: 3.477 ns/day, 6.902 hours/ns, 40.243 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 | 24.562 | 24.562 | 24.562 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056636 | 0.056636 | 0.056636 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17641 | 0.17641 | 0.17641 | 0.0 | 0.71 Other | | 0.05362 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5639 ave 5639 max 5639 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: 438532 ave 438532 max 438532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438532 Ave neighs/atom = 219.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.381762679264, Press = 0.225595535536064 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -7890.2295 -7890.2295 -7956.6925 -7956.6925 257.21845 257.21845 23414.176 23414.176 -2588.2351 -2588.2351 185000 -7893.9445 -7893.9445 -7960.1569 -7960.1569 256.24872 256.24872 23364.823 23364.823 338.78219 338.78219 Loop time of 26.0048 on 1 procs for 1000 steps with 2000 atoms Performance: 3.322 ns/day, 7.224 hours/ns, 38.454 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.705 | 25.705 | 25.705 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075936 | 0.075936 | 0.075936 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20982 | 0.20982 | 0.20982 | 0.0 | 0.81 Other | | 0.01398 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5580 ave 5580 max 5580 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: 433684 ave 433684 max 433684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433684 Ave neighs/atom = 216.842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383468095003, Press = -0.350630733414739 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -7893.9445 -7893.9445 -7960.1569 -7960.1569 256.24872 256.24872 23364.823 23364.823 338.78219 338.78219 186000 -7890.6267 -7890.6267 -7957.3779 -7957.3779 258.33407 258.33407 23369.22 23369.22 427.1221 427.1221 Loop time of 25.9459 on 1 procs for 1000 steps with 2000 atoms Performance: 3.330 ns/day, 7.207 hours/ns, 38.542 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.612 | 25.612 | 25.612 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037531 | 0.037531 | 0.037531 | 0.0 | 0.14 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28218 | 0.28218 | 0.28218 | 0.0 | 1.09 Other | | 0.01368 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5584 ave 5584 max 5584 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: 437446 ave 437446 max 437446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437446 Ave neighs/atom = 218.723 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.377296728395, Press = 0.14897135912754 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -7890.6267 -7890.6267 -7957.3779 -7957.3779 258.33407 258.33407 23369.22 23369.22 427.1221 427.1221 187000 -7894.3776 -7894.3776 -7959.1742 -7959.1742 250.76942 250.76942 23378.767 23378.767 -421.20507 -421.20507 Loop time of 26.2849 on 1 procs for 1000 steps with 2000 atoms Performance: 3.287 ns/day, 7.301 hours/ns, 38.045 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.963 | 25.963 | 25.963 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077666 | 0.077666 | 0.077666 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23 | 0.23 | 0.23 | 0.0 | 0.88 Other | | 0.01376 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5621 ave 5621 max 5621 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: 436572 ave 436572 max 436572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436572 Ave neighs/atom = 218.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.369624726453, Press = -0.287745721728606 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -7894.3776 -7894.3776 -7959.1742 -7959.1742 250.76942 250.76942 23378.767 23378.767 -421.20507 -421.20507 188000 -7891.5667 -7891.5667 -7957.0709 -7957.0709 253.50806 253.50806 23371.162 23371.162 189.61441 189.61441 Loop time of 25.4691 on 1 procs for 1000 steps with 2000 atoms Performance: 3.392 ns/day, 7.075 hours/ns, 39.263 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.116 | 25.116 | 25.116 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14796 | 0.14796 | 0.14796 | 0.0 | 0.58 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19131 | 0.19131 | 0.19131 | 0.0 | 0.75 Other | | 0.01369 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5578 ave 5578 max 5578 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: 436198 ave 436198 max 436198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436198 Ave neighs/atom = 218.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.362658169136, Press = 0.16438488536937 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -7891.5667 -7891.5667 -7957.0709 -7957.0709 253.50806 253.50806 23371.162 23371.162 189.61441 189.61441 189000 -7892.4896 -7892.4896 -7959.2381 -7959.2381 258.32361 258.32361 23387.36 23387.36 -852.23561 -852.23561 Loop time of 25.842 on 1 procs for 1000 steps with 2000 atoms Performance: 3.343 ns/day, 7.178 hours/ns, 38.697 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.359 | 25.359 | 25.359 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09666 | 0.09666 | 0.09666 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31263 | 0.31263 | 0.31263 | 0.0 | 1.21 Other | | 0.07377 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5639 ave 5639 max 5639 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: 436684 ave 436684 max 436684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436684 Ave neighs/atom = 218.342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.364061619579, Press = -0.41423649047065 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -7892.4896 -7892.4896 -7959.2381 -7959.2381 258.32361 258.32361 23387.36 23387.36 -852.23561 -852.23561 190000 -7887.7901 -7887.7901 -7955.5117 -7955.5117 262.08967 262.08967 23346.908 23346.908 2128.2303 2128.2303 Loop time of 27.3591 on 1 procs for 1000 steps with 2000 atoms Performance: 3.158 ns/day, 7.600 hours/ns, 36.551 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.018 | 27.018 | 27.018 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11615 | 0.11615 | 0.11615 | 0.0 | 0.42 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.19144 | 0.19144 | 0.19144 | 0.0 | 0.70 Other | | 0.03362 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5607 ave 5607 max 5607 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: 435744 ave 435744 max 435744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435744 Ave neighs/atom = 217.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.372753767706, Press = 0.275481892774566 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -7887.7901 -7887.7901 -7955.5117 -7955.5117 262.08967 262.08967 23346.908 23346.908 2128.2303 2128.2303 191000 -7892.7656 -7892.7656 -7958.7143 -7958.7143 255.22831 255.22831 23400.806 23400.806 -1839.4601 -1839.4601 Loop time of 29.7931 on 1 procs for 1000 steps with 2000 atoms Performance: 2.900 ns/day, 8.276 hours/ns, 33.565 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.458 | 29.458 | 29.458 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077231 | 0.077231 | 0.077231 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22386 | 0.22386 | 0.22386 | 0.0 | 0.75 Other | | 0.03431 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5666 ave 5666 max 5666 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: 438282 ave 438282 max 438282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438282 Ave neighs/atom = 219.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.37656116864, Press = -0.150095521719452 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -7892.7656 -7892.7656 -7958.7143 -7958.7143 255.22831 255.22831 23400.806 23400.806 -1839.4601 -1839.4601 192000 -7892.4103 -7892.4103 -7957.8803 -7957.8803 253.37567 253.37567 23353.711 23353.711 1385.4458 1385.4458 Loop time of 31.029 on 1 procs for 1000 steps with 2000 atoms Performance: 2.784 ns/day, 8.619 hours/ns, 32.228 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.556 | 30.556 | 30.556 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056979 | 0.056979 | 0.056979 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36239 | 0.36239 | 0.36239 | 0.0 | 1.17 Other | | 0.05368 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 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: 434876 ave 434876 max 434876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434876 Ave neighs/atom = 217.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.378794305434, Press = -0.082831332641669 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -7892.4103 -7892.4103 -7957.8803 -7957.8803 253.37567 253.37567 23353.711 23353.711 1385.4458 1385.4458 193000 -7889.65 -7889.65 -7955.9958 -7955.9958 256.76517 256.76517 23383.762 23383.762 -638.07808 -638.07808 Loop time of 30.8556 on 1 procs for 1000 steps with 2000 atoms Performance: 2.800 ns/day, 8.571 hours/ns, 32.409 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.35 | 30.35 | 30.35 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13799 | 0.13799 | 0.13799 | 0.0 | 0.45 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.31362 | 0.31362 | 0.31362 | 0.0 | 1.02 Other | | 0.05394 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 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: 438132 ave 438132 max 438132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438132 Ave neighs/atom = 219.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383133548662, Press = -0.0435920003087304 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -7889.65 -7889.65 -7955.9958 -7955.9958 256.76517 256.76517 23383.762 23383.762 -638.07808 -638.07808 194000 -7893.5016 -7893.5016 -7960.5148 -7960.5148 259.34799 259.34799 23371.768 23371.768 44.823108 44.823108 Loop time of 31.3797 on 1 procs for 1000 steps with 2000 atoms Performance: 2.753 ns/day, 8.717 hours/ns, 31.868 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.806 | 30.806 | 30.806 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14709 | 0.14709 | 0.14709 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29241 | 0.29241 | 0.29241 | 0.0 | 0.93 Other | | 0.1338 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 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: 435884 ave 435884 max 435884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435884 Ave neighs/atom = 217.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.390744194545, Press = -0.0899655277577758 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -7893.5016 -7893.5016 -7960.5148 -7960.5148 259.34799 259.34799 23371.768 23371.768 44.823108 44.823108 195000 -7892.2002 -7892.2002 -7956.0372 -7956.0372 247.05552 247.05552 23380.762 23380.762 -260.28812 -260.28812 Loop time of 31.6557 on 1 procs for 1000 steps with 2000 atoms Performance: 2.729 ns/day, 8.793 hours/ns, 31.590 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.262 | 31.262 | 31.262 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056971 | 0.056971 | 0.056971 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30351 | 0.30351 | 0.30351 | 0.0 | 0.96 Other | | 0.03353 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5626 ave 5626 max 5626 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: 437090 ave 437090 max 437090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437090 Ave neighs/atom = 218.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.392661235116, Press = -0.144346026479311 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -7892.2002 -7892.2002 -7956.0372 -7956.0372 247.05552 247.05552 23380.762 23380.762 -260.28812 -260.28812 196000 -7892.1364 -7892.1364 -7957.9366 -7957.9366 254.65379 254.65379 23360.564 23360.564 884.9246 884.9246 Loop time of 32.2202 on 1 procs for 1000 steps with 2000 atoms Performance: 2.682 ns/day, 8.950 hours/ns, 31.036 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.872 | 31.872 | 31.872 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1383 | 0.1383 | 0.1383 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19574 | 0.19574 | 0.19574 | 0.0 | 0.61 Other | | 0.01404 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5637 ave 5637 max 5637 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: 436198 ave 436198 max 436198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436198 Ave neighs/atom = 218.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.395099103007, Press = -0.0068848335373523 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -7892.1364 -7892.1364 -7957.9366 -7957.9366 254.65379 254.65379 23360.564 23360.564 884.9246 884.9246 197000 -7895.0692 -7895.0692 -7959.0497 -7959.0497 247.61115 247.61115 23401.237 23401.237 -2096.1736 -2096.1736 Loop time of 31.7092 on 1 procs for 1000 steps with 2000 atoms Performance: 2.725 ns/day, 8.808 hours/ns, 31.537 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.328 | 31.328 | 31.328 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096073 | 0.096073 | 0.096073 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27145 | 0.27145 | 0.27145 | 0.0 | 0.86 Other | | 0.01327 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5616 ave 5616 max 5616 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: 437970 ave 437970 max 437970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437970 Ave neighs/atom = 218.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383030824014, Press = -0.220649234535546 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -7895.0692 -7895.0692 -7959.0497 -7959.0497 247.61115 247.61115 23401.237 23401.237 -2096.1736 -2096.1736 198000 -7891.5228 -7891.5228 -7957.9757 -7957.9757 257.17992 257.17992 23328.715 23328.715 3214.3694 3214.3694 Loop time of 30.8872 on 1 procs for 1000 steps with 2000 atoms Performance: 2.797 ns/day, 8.580 hours/ns, 32.376 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.366 | 30.366 | 30.366 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15646 | 0.15646 | 0.15646 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.33102 | 0.33102 | 0.33102 | 0.0 | 1.07 Other | | 0.03337 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5584 ave 5584 max 5584 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: 434620 ave 434620 max 434620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434620 Ave neighs/atom = 217.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.377388367365, Press = -0.0511520182619927 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -7891.5228 -7891.5228 -7957.9757 -7957.9757 257.17992 257.17992 23328.715 23328.715 3214.3694 3214.3694 199000 -7891.0639 -7891.0639 -7956.7572 -7956.7572 254.24008 254.24008 23407.98 23407.98 -2240.2106 -2240.2106 Loop time of 30.1046 on 1 procs for 1000 steps with 2000 atoms Performance: 2.870 ns/day, 8.362 hours/ns, 33.218 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.652 | 29.652 | 29.652 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14693 | 0.14693 | 0.14693 | 0.0 | 0.49 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.27217 | 0.27217 | 0.27217 | 0.0 | 0.90 Other | | 0.03344 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5641 ave 5641 max 5641 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: 439768 ave 439768 max 439768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439768 Ave neighs/atom = 219.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.368412751911, Press = 0.0847206361023234 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -7891.0639 -7891.0639 -7956.7572 -7956.7572 254.24008 254.24008 23407.98 23407.98 -2240.2106 -2240.2106 200000 -7895.3473 -7895.3473 -7958.8654 -7958.8654 245.82141 245.82141 23375.404 23375.404 -400.04638 -400.04638 Loop time of 32.6776 on 1 procs for 1000 steps with 2000 atoms Performance: 2.644 ns/day, 9.077 hours/ns, 30.602 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.224 | 32.224 | 32.224 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10737 | 0.10737 | 0.10737 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31265 | 0.31265 | 0.31265 | 0.0 | 0.96 Other | | 0.03389 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5581 ave 5581 max 5581 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: 434452 ave 434452 max 434452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434452 Ave neighs/atom = 217.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.365070390012, Press = -0.19055415381288 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -7895.3473 -7895.3473 -7958.8654 -7958.8654 245.82141 245.82141 23375.404 23375.404 -400.04638 -400.04638 201000 -7891.7127 -7891.7127 -7957.8471 -7957.8471 255.94717 255.94717 23364.577 23364.577 514.54376 514.54376 Loop time of 35.0318 on 1 procs for 1000 steps with 2000 atoms Performance: 2.466 ns/day, 9.731 hours/ns, 28.545 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.551 | 34.551 | 34.551 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1283 | 0.1283 | 0.1283 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31865 | 0.31865 | 0.31865 | 0.0 | 0.91 Other | | 0.03364 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5596 ave 5596 max 5596 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: 436474 ave 436474 max 436474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436474 Ave neighs/atom = 218.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.356020577698, Press = -0.0821938007994087 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -7891.7127 -7891.7127 -7957.8471 -7957.8471 255.94717 255.94717 23364.577 23364.577 514.54376 514.54376 202000 -7897.4531 -7897.4531 -7961.7603 -7961.7603 248.87532 248.87532 23364.346 23364.346 -48.71107 -48.71107 Loop time of 34.5882 on 1 procs for 1000 steps with 2000 atoms Performance: 2.498 ns/day, 9.608 hours/ns, 28.912 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.15 | 34.15 | 34.15 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17852 | 0.17852 | 0.17852 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19538 | 0.19538 | 0.19538 | 0.0 | 0.56 Other | | 0.06402 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5602 ave 5602 max 5602 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: 436944 ave 436944 max 436944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436944 Ave neighs/atom = 218.472 Neighbor list builds = 0 Dangerous builds = 0 23373.4220237411 LAMMPS calculation completed