LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 43665.9614516893 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43665.961 43665.961 3959.5255 3959.5255 1000 -17465.43 -17465.43 -17636.025 -17636.025 330.02728 330.02728 44129.051 44129.051 1692.4911 1692.4911 Loop time of 148.869 on 1 procs for 1000 steps with 4000 atoms Performance: 0.580 ns/day, 41.353 hours/ns, 6.717 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.61 | 148.61 | 148.61 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037946 | 0.037946 | 0.037946 | 0.0 | 0.03 Output | 5.07e-05 | 5.07e-05 | 5.07e-05 | 0.0 | 0.00 Modify | 0.19982 | 0.19982 | 0.19982 | 0.0 | 0.13 Other | | 0.01924 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17465.43 -17465.43 -17636.025 -17636.025 330.02728 330.02728 44129.051 44129.051 1692.4911 1692.4911 2000 -17475.395 -17475.395 -17634.356 -17634.356 307.51999 307.51999 44152.457 44152.457 686.2421 686.2421 Loop time of 149.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.577 ns/day, 41.566 hours/ns, 6.683 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.36 | 149.36 | 149.36 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039064 | 0.039064 | 0.039064 | 0.0 | 0.03 Output | 7.22e-05 | 7.22e-05 | 7.22e-05 | 0.0 | 0.00 Modify | 0.19713 | 0.19713 | 0.19713 | 0.0 | 0.13 Other | | 0.0388 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6159.00 ave 6159 max 6159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540634.0 ave 540634 max 540634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540634 Ave neighs/atom = 135.15850 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17517.097 -17517.097 -17655.248 -17655.248 267.26217 267.26217 44092.267 44092.267 513.45586 513.45586 3000 -17516.726 -17516.726 -17657.17 -17657.17 271.69951 271.69951 44091.073 44091.073 359.78553 359.78553 Loop time of 151.141 on 1 procs for 1000 steps with 4000 atoms Performance: 0.572 ns/day, 41.984 hours/ns, 6.616 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.89 | 150.89 | 150.89 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038765 | 0.038765 | 0.038765 | 0.0 | 0.03 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.19612 | 0.19612 | 0.19612 | 0.0 | 0.13 Other | | 0.0186 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114.00 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540806.0 ave 540806 max 540806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540806 Ave neighs/atom = 135.20150 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17516.726 -17516.726 -17657.17 -17657.17 271.69951 271.69951 44091.073 44091.073 359.78553 359.78553 4000 -17513.956 -17513.956 -17654.336 -17654.336 271.57441 271.57441 44109.023 44109.023 -41.664841 -41.664841 Loop time of 156.674 on 1 procs for 1000 steps with 4000 atoms Performance: 0.551 ns/day, 43.521 hours/ns, 6.383 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.44 | 156.44 | 156.44 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039554 | 0.039554 | 0.039554 | 0.0 | 0.03 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.17996 | 0.17996 | 0.17996 | 0.0 | 0.11 Other | | 0.01868 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076.00 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540910.0 ave 540910 max 540910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540910 Ave neighs/atom = 135.22750 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17513.956 -17513.956 -17654.336 -17654.336 271.57441 271.57441 44109.023 44109.023 -41.664841 -41.664841 5000 -17518.161 -17518.161 -17659.478 -17659.478 273.38583 273.38583 44103.642 44103.642 -295.97815 -295.97815 Loop time of 150.57 on 1 procs for 1000 steps with 4000 atoms Performance: 0.574 ns/day, 41.825 hours/ns, 6.641 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.28 | 150.28 | 150.28 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059269 | 0.059269 | 0.059269 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.1775 | 0.1775 | 0.1775 | 0.0 | 0.12 Other | | 0.04904 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6151.00 ave 6151 max 6151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540770.0 ave 540770 max 540770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540770 Ave neighs/atom = 135.19250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 270.611135334256, Press = -333.668584225082 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17518.161 -17518.161 -17659.478 -17659.478 273.38583 273.38583 44103.642 44103.642 -295.97815 -295.97815 6000 -17512.851 -17512.851 -17654.119 -17654.119 273.29247 273.29247 44060.629 44060.629 2027.4784 2027.4784 Loop time of 151.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.570 ns/day, 42.090 hours/ns, 6.600 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.22 | 151.22 | 151.22 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041583 | 0.041583 | 0.041583 | 0.0 | 0.03 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.22261 | 0.22261 | 0.22261 | 0.0 | 0.15 Other | | 0.03863 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6125.00 ave 6125 max 6125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540582.0 ave 540582 max 540582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540582 Ave neighs/atom = 135.14550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.788199575674, Press = 6.19618528094388 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17512.851 -17512.851 -17654.119 -17654.119 273.29247 273.29247 44060.629 44060.629 2027.4784 2027.4784 7000 -17518.113 -17518.113 -17657.601 -17657.601 269.84982 269.84982 44152.994 44152.994 -2174.9728 -2174.9728 Loop time of 159.673 on 1 procs for 1000 steps with 4000 atoms Performance: 0.541 ns/day, 44.354 hours/ns, 6.263 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.37 | 159.37 | 159.37 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059475 | 0.059475 | 0.059475 | 0.0 | 0.04 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.22257 | 0.22257 | 0.22257 | 0.0 | 0.14 Other | | 0.01882 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6153.00 ave 6153 max 6153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541102.0 ave 541102 max 541102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541102 Ave neighs/atom = 135.27550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.017667503853, Press = 7.42250097034722 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17518.113 -17518.113 -17657.601 -17657.601 269.84982 269.84982 44152.994 44152.994 -2174.9728 -2174.9728 8000 -17515.198 -17515.198 -17660.324 -17660.324 280.75567 280.75567 44097.634 44097.634 -104.30545 -104.30545 Loop time of 150.406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.574 ns/day, 41.779 hours/ns, 6.649 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.13 | 150.13 | 150.13 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038868 | 0.038868 | 0.038868 | 0.0 | 0.03 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.21999 | 0.21999 | 0.21999 | 0.0 | 0.15 Other | | 0.01849 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6080.00 ave 6080 max 6080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540444.0 ave 540444 max 540444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540444 Ave neighs/atom = 135.11100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.964957673213, Press = -22.16509415292 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17515.198 -17515.198 -17660.324 -17660.324 280.75567 280.75567 44097.634 44097.634 -104.30545 -104.30545 9000 -17519.002 -17519.002 -17659.503 -17659.503 271.80964 271.80964 44081.577 44081.577 584.35231 584.35231 Loop time of 154.162 on 1 procs for 1000 steps with 4000 atoms Performance: 0.560 ns/day, 42.823 hours/ns, 6.487 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.87 | 153.87 | 153.87 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039446 | 0.039446 | 0.039446 | 0.0 | 0.03 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.22495 | 0.22495 | 0.22495 | 0.0 | 0.15 Other | | 0.02865 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6126.00 ave 6126 max 6126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540764.0 ave 540764 max 540764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540764 Ave neighs/atom = 135.19100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.602527218902, Press = 1.69507270796218 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17519.002 -17519.002 -17659.503 -17659.503 271.80964 271.80964 44081.577 44081.577 584.35231 584.35231 10000 -17509.556 -17509.556 -17653.353 -17653.353 278.1835 278.1835 44139.015 44139.015 -1088.1317 -1088.1317 Loop time of 144.867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.596 ns/day, 40.241 hours/ns, 6.903 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.59 | 144.59 | 144.59 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052574 | 0.052574 | 0.052574 | 0.0 | 0.04 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.20195 | 0.20195 | 0.20195 | 0.0 | 0.14 Other | | 0.01867 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082.00 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540848.0 ave 540848 max 540848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540848 Ave neighs/atom = 135.21200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.920792439112, Press = -2.82755174919805 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17509.556 -17509.556 -17653.353 -17653.353 278.1835 278.1835 44139.015 44139.015 -1088.1317 -1088.1317 11000 -17517.61 -17517.61 -17654.684 -17654.684 265.17787 265.17787 44083.794 44083.794 858.00671 858.00671 Loop time of 144.942 on 1 procs for 1000 steps with 4000 atoms Performance: 0.596 ns/day, 40.262 hours/ns, 6.899 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.6 | 144.6 | 144.6 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089551 | 0.089551 | 0.089551 | 0.0 | 0.06 Output | 0.019388 | 0.019388 | 0.019388 | 0.0 | 0.01 Modify | 0.17531 | 0.17531 | 0.17531 | 0.0 | 0.12 Other | | 0.05466 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6138.00 ave 6138 max 6138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540762.0 ave 540762 max 540762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540762 Ave neighs/atom = 135.19050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.111361665723, Press = -5.06891784804958 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17517.61 -17517.61 -17654.684 -17654.684 265.17787 265.17787 44083.794 44083.794 858.00671 858.00671 12000 -17519.845 -17519.845 -17660.93 -17660.93 272.93851 272.93851 44077.692 44077.692 626.52692 626.52692 Loop time of 149.409 on 1 procs for 1000 steps with 4000 atoms Performance: 0.578 ns/day, 41.503 hours/ns, 6.693 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.15 | 149.15 | 149.15 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059247 | 0.059247 | 0.059247 | 0.0 | 0.04 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.18214 | 0.18214 | 0.18214 | 0.0 | 0.12 Other | | 0.01881 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121.00 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540924.0 ave 540924 max 540924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540924 Ave neighs/atom = 135.23100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.170103276269, Press = 6.06944922587587 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17519.845 -17519.845 -17660.93 -17660.93 272.93851 272.93851 44077.692 44077.692 626.52692 626.52692 13000 -17515.301 -17515.301 -17658.844 -17658.844 277.69312 277.69312 44168.989 44168.989 -2879.6645 -2879.6645 Loop time of 148.406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.582 ns/day, 41.224 hours/ns, 6.738 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.16 | 148.16 | 148.16 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059342 | 0.059342 | 0.059342 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16307 | 0.16307 | 0.16307 | 0.0 | 0.11 Other | | 0.01863 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6190.00 ave 6190 max 6190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540878.0 ave 540878 max 540878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540878 Ave neighs/atom = 135.21950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.041614262033, Press = -4.17402909089685 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17515.301 -17515.301 -17658.844 -17658.844 277.69312 277.69312 44168.989 44168.989 -2879.6645 -2879.6645 14000 -17520.906 -17520.906 -17661.443 -17661.443 271.87877 271.87877 44067.122 44067.122 971.53324 971.53324 Loop time of 150.165 on 1 procs for 1000 steps with 4000 atoms Performance: 0.575 ns/day, 41.712 hours/ns, 6.659 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.88 | 149.88 | 149.88 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038956 | 0.038956 | 0.038956 | 0.0 | 0.03 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.20246 | 0.20246 | 0.20246 | 0.0 | 0.13 Other | | 0.03858 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6079.00 ave 6079 max 6079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540552.0 ave 540552 max 540552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540552 Ave neighs/atom = 135.13800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.838299550179, Press = -4.4301537608455 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17520.906 -17520.906 -17661.443 -17661.443 271.87877 271.87877 44067.122 44067.122 971.53324 971.53324 15000 -17517.759 -17517.759 -17657.375 -17657.375 270.09709 270.09709 44096.813 44096.813 152.43593 152.43593 Loop time of 154.447 on 1 procs for 1000 steps with 4000 atoms Performance: 0.559 ns/day, 42.902 hours/ns, 6.475 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.12 | 154.12 | 154.12 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059212 | 0.059212 | 0.059212 | 0.0 | 0.04 Output | 6.31e-05 | 6.31e-05 | 6.31e-05 | 0.0 | 0.00 Modify | 0.22424 | 0.22424 | 0.22424 | 0.0 | 0.15 Other | | 0.03878 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6182.00 ave 6182 max 6182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540946.0 ave 540946 max 540946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540946 Ave neighs/atom = 135.23650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.824871426419, Press = 1.52567149945522 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17517.759 -17517.759 -17657.375 -17657.375 270.09709 270.09709 44096.813 44096.813 152.43593 152.43593 16000 -17513.576 -17513.576 -17658.037 -17658.037 279.47029 279.47029 44126.703 44126.703 -1048.9099 -1048.9099 Loop time of 152.094 on 1 procs for 1000 steps with 4000 atoms Performance: 0.568 ns/day, 42.248 hours/ns, 6.575 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.79 | 151.79 | 151.79 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03896 | 0.03896 | 0.03896 | 0.0 | 0.03 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.24256 | 0.24256 | 0.24256 | 0.0 | 0.16 Other | | 0.01868 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089.00 ave 6089 max 6089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540802.0 ave 540802 max 540802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540802 Ave neighs/atom = 135.20050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.766945779235, Press = -2.13061684920543 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17513.576 -17513.576 -17658.037 -17658.037 279.47029 279.47029 44126.703 44126.703 -1048.9099 -1048.9099 17000 -17520.547 -17520.547 -17660.342 -17660.342 270.44306 270.44306 44076.829 44076.829 633.08639 633.08639 Loop time of 149.011 on 1 procs for 1000 steps with 4000 atoms Performance: 0.580 ns/day, 41.392 hours/ns, 6.711 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.75 | 148.75 | 148.75 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039075 | 0.039075 | 0.039075 | 0.0 | 0.03 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.20162 | 0.20162 | 0.20162 | 0.0 | 0.14 Other | | 0.01866 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6153.00 ave 6153 max 6153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540746.0 ave 540746 max 540746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540746 Ave neighs/atom = 135.18650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.73308936658, Press = -2.6415483100845 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17520.547 -17520.547 -17660.342 -17660.342 270.44306 270.44306 44076.829 44076.829 633.08639 633.08639 18000 -17515.04 -17515.04 -17657.616 -17657.616 275.82337 275.82337 44069.313 44069.313 1228.2946 1228.2946 Loop time of 151.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.569 ns/day, 42.213 hours/ns, 6.580 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.71 | 151.71 | 151.71 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039069 | 0.039069 | 0.039069 | 0.0 | 0.03 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.20215 | 0.20215 | 0.20215 | 0.0 | 0.13 Other | | 0.01893 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100.00 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540770.0 ave 540770 max 540770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540770 Ave neighs/atom = 135.19250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.665648228042, Press = 3.63724246012749 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17515.04 -17515.04 -17657.616 -17657.616 275.82337 275.82337 44069.313 44069.313 1228.2946 1228.2946 19000 -17517.961 -17517.961 -17658.624 -17658.624 272.12157 272.12157 44151.997 44151.997 -2275.4194 -2275.4194 Loop time of 149.677 on 1 procs for 1000 steps with 4000 atoms Performance: 0.577 ns/day, 41.577 hours/ns, 6.681 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.39 | 149.39 | 149.39 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039755 | 0.039755 | 0.039755 | 0.0 | 0.03 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.23 | 0.23 | 0.23 | 0.0 | 0.15 Other | | 0.01867 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6195.00 ave 6195 max 6195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541026.0 ave 541026 max 541026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541026 Ave neighs/atom = 135.25650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.641211264008, Press = -2.12106074561369 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17517.961 -17517.961 -17658.624 -17658.624 272.12157 272.12157 44151.997 44151.997 -2275.4194 -2275.4194 20000 -17516.166 -17516.166 -17656.372 -17656.372 271.23783 271.23783 44070.347 44070.347 1353.9443 1353.9443 Loop time of 145.451 on 1 procs for 1000 steps with 4000 atoms Performance: 0.594 ns/day, 40.403 hours/ns, 6.875 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.23 | 145.23 | 145.23 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039017 | 0.039017 | 0.039017 | 0.0 | 0.03 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16261 | 0.16261 | 0.16261 | 0.0 | 0.11 Other | | 0.0187 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6038.00 ave 6038 max 6038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540550.0 ave 540550 max 540550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540550 Ave neighs/atom = 135.13750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.614863270346, Press = -1.78343651993057 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17516.166 -17516.166 -17656.372 -17656.372 271.23783 271.23783 44070.347 44070.347 1353.9443 1353.9443 21000 -17518.719 -17518.719 -17661.095 -17661.095 275.43529 275.43529 44104.697 44104.697 -531.8929 -531.8929 Loop time of 148.931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.580 ns/day, 41.370 hours/ns, 6.715 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.67 | 148.67 | 148.67 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039727 | 0.039727 | 0.039727 | 0.0 | 0.03 Output | 6.08e-05 | 6.08e-05 | 6.08e-05 | 0.0 | 0.00 Modify | 0.20352 | 0.20352 | 0.20352 | 0.0 | 0.14 Other | | 0.01867 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6202.00 ave 6202 max 6202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540988.0 ave 540988 max 540988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540988 Ave neighs/atom = 135.24700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.502805443367, Press = 1.68402300840067 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17518.719 -17518.719 -17661.095 -17661.095 275.43529 275.43529 44104.697 44104.697 -531.8929 -531.8929 22000 -17517.254 -17517.254 -17658.548 -17658.548 273.3424 273.3424 44119.353 44119.353 -897.15782 -897.15782 Loop time of 147.899 on 1 procs for 1000 steps with 4000 atoms Performance: 0.584 ns/day, 41.083 hours/ns, 6.761 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.56 | 147.56 | 147.56 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059052 | 0.059052 | 0.059052 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.24377 | 0.24377 | 0.24377 | 0.0 | 0.16 Other | | 0.03872 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6071.00 ave 6071 max 6071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540816.0 ave 540816 max 540816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540816 Ave neighs/atom = 135.20400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.53470271898, Press = -1.74522485035693 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17517.254 -17517.254 -17658.548 -17658.548 273.3424 273.3424 44119.353 44119.353 -897.15782 -897.15782 23000 -17511.732 -17511.732 -17655.526 -17655.526 278.17787 278.17787 44100.026 44100.026 259.04447 259.04447 Loop time of 134.926 on 1 procs for 1000 steps with 4000 atoms Performance: 0.640 ns/day, 37.480 hours/ns, 7.411 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.69 | 134.69 | 134.69 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039835 | 0.039835 | 0.03928 | 0.0 | 0.03 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.22244 | 0.22244 | 0.22244 | 0.0 | 0.16 Other | | 0.0388 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112.00 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540868.0 ave 540868 max 540868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540868 Ave neighs/atom = 135.21700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.465315973048, Press = 1.99073240501077 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17474.002 -17474.002 -17637.326 -17637.326 315.96157 315.96157 44154.003 44154.003 431.36169 431.36169 24000 -17480.901 -17480.901 -17640.973 -17640.973 309.66998 309.66998 44092.674 44092.674 2412.5799 2412.5799 Loop time of 135.864 on 1 procs for 1000 steps with 4000 atoms Performance: 0.636 ns/day, 37.740 hours/ns, 7.360 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.62 | 135.62 | 135.62 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039447 | 0.039447 | 0.039447 | 0.0 | 0.03 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.1872 | 0.1872 | 0.1872 | 0.0 | 0.14 Other | | 0.01999 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6095.00 ave 6095 max 6095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540944.0 ave 540944 max 540944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540944 Ave neighs/atom = 135.23600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402939226534, Press = 2.61782334947272 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17480.901 -17480.901 -17640.973 -17640.973 309.66998 309.66998 44092.674 44092.674 2412.5799 2412.5799 25000 -17471.441 -17471.441 -17638.402 -17638.402 322.99841 322.99841 44101.022 44101.022 2639.0662 2639.0662 Loop time of 139.731 on 1 procs for 1000 steps with 4000 atoms Performance: 0.618 ns/day, 38.814 hours/ns, 7.157 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.49 | 139.49 | 139.49 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039561 | 0.039561 | 0.039561 | 0.0 | 0.03 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18101 | 0.18101 | 0.18101 | 0.0 | 0.13 Other | | 0.01905 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6192.00 ave 6192 max 6192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541190.0 ave 541190 m08 max 540808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540808 Ave neighs/atom = 135.20200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.719596968405, Press = -0.661020319738887 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17514.47 -17514.47 -17655.579 -17655.579 272.98604 272.98604 44106.617 44106.617 -93.967084 -93.967084 26000 -17518.616 -17518.616 -17656.219 -17656.219 266.20282 266.20282 44093.424 44093.424 337.05627 337.05627 Loop time of 137.312 on 1 procs for 1000 steps with 4000 atoms Performance: 0.629 ns/day, 38.142 hours/ns, 7.283 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.08 | 137.08 | 137.08 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039436 | 0.039436 | 0.039436 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.17688 | 0.17688 | 0.17688 | 0.0 | 0.13 Other | | 0.01884 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117.00 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540782.0 ave 540782 max 540782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540782 Ave neighs/atom = 135.19550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.661119451931, Press = -1.00994969431182 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17518.616 -17518.616 -17656.219 -17656.219 266.20282 266.20282 44093.424 44093.424 337.05627 337.05627 27000 -17517.756 -17517.756 -17659.354 -17659.354 273.93036 273.93036 44100.277 44100.277 -247.93613 -247.93613 Loop time of 140.023 on 1 procs for 1000 steps with 4000 atoms Performance: 0.617 ns/day, 38.895 hours/ns, 7.142 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.78 | 139.78 | 139.78 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039293 | 0.039293 | 0.039293 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18747 | 0.18747 | 0.18747 | 0.0 | 0.13 Other | | 0.01878 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102.00 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540822.0 ave 540822 max 540822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540822 Ave neighs/atom = 135.20550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.658883780074, Press = -0.457365533496527 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17517.756 -17517.756 -17659.354 -17659.354 273.93036 273.93036 44100.277 44100.277 -247.93613 -247.93613 28000 -17515.169 -17515.169 -17656.466 -17656.466 273.35003 273.35003 44106.407 44106.407 -180.2435 -180.2435 Loop time of 140.547 on 1 procs for 1000 steps with 4000 atoms Performance: 0.615 ns/day, 39.041 hours/ns, 7.115 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.29 | 140.29 | 140.29 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039126 | 0.039126 | 0.039126 | 0.0 | 0.03 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18286 | 0.18286 | 0.18286 | 0.0 | 0.13 Other | | 0.03884 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107.00 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540778.0 ave 540778 max 540778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540778 Ave neighs/atom = 135.19450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.667556621647, Press = -1.41500463176125 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17515.169 -17515.169 -17656.466 -17656.466 273.35003 273.35003 44106.407 44106.407 -180.2435 -180.2435 29000 -17516.505 -17516.505 -17656.017 -17656.017 269.89465 269.89465 44068.119 44068.119 1457.2925 1457.2925 Loop time of 138.509 on 1 procs for 1000 steps with 4000 atoms Performance: 0.624 ns/day, 38.475 hours/ns, 7.220 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.21 | 138.21 | 138.21 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060205 | 0.060205 | 0.060205 | 0.0 | 0.04 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.2214 | 0.2214 | 0.2214 | 0.0 | 0.16 Other | | 0.01859 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120.00 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540776.0 ave 540776 max 540776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540776 Ave neighs/atom = 135.19400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.72681745912, Press = -0.487870589908558 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17516.505 -17516.505 -17656.017 -17656.017 269.89465 269.89465 44068.119 44068.119 1457.2925 1457.2925 30000 -17512.256 -17512.256 -17654.808 -17654.808 275.77656 275.77656 44131.168 44131.168 -1028.6861 -1028.6861 Loop time of 133.923 on 1 procs for 1000 steps with 4000 atoms Performance: 0.645 ns/day, 37.201 hours/ns, 7.467 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------- Pair | 134.1 | 134.1 | 134.1 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039106 | 0.039106 | 0.039106 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16297 | 0.16297 | 0.16297 | 0.0 | 0.12 Other | | 0.03881 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6071.00 ave 6071 max 6071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540930.0 ave 540930 max 540930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540930 Ave neighs/atom = 135.23250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.153112523142, Press = -2.62721038077567 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17475.011 -17475.011 -17635.838 -17635.838 311.13245 311.13245 44228.145 44228.145 -2622.4767 -2622.4767 31000 -17471.479 -17471.479 -17635.225 -17635.225 316.77787 316.77787 44257.386 44257.386 -3655.9588 -3655.9588 Loop time of 135.638 on 1 procs for 1000 steps with 4000 atoms Performance: 0.637 ns/day, 37.677 hours/ns, 7.373 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.39 | 135.39 | 135.39 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064685 | 0.064685 | 0.064685 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16457 | 0.16457 | 0.16457 | 0.0 | 0.12 Other | | 0.01906 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6161.00 ave 6161 max 6161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540760.0 ave 540760 max 540760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540760 Ave neighs/atom = 135.19000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.1770310101, Press = -0.613245708933049 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17471.479 -17471.479 -17635.225 -17635.225 316.77787 316.77787 44257.386 44257.386 -3655.9588 -3655.9588 32000 -17474.596 -17474.596 -17633.52 -17633.52 307.44981 307.44981 44194.884 44194.884 -1078.4524 -1078.4524 Loop time of 141.64 on 1 procs for 1000 steps with 4000 atoms Performance: 0.610 ns/day, 39.344 hours/ns, 7.060 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.42 | 141.42 | 141.42 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038818 | 0.038818 | 0.038818 | 0.0 | 0.03 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16431 | 0.16431 | 0.16431 | 0.0 | 0.12 Other | | 0.01889 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6003.00 ave ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540712.0 ave 540712 max 540712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540712 Ave neighs/atom = 135.17800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.814852882423, Press = 0.260922226783508 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17517.191 -17517.191 -17658.201 -17658.201 272.79296 272.79296 44058.416 44058.416 1569.0801 1569.0801 33000 -17518.861 -17518.861 -17658.532 -17658.532 270.20336 270.20336 44115.215 44115.215 -827.83864 -827.83864 Loop time of 138.905 on 1 procs for 1000 steps with 4000 atoms Performance: 0.622 ns/day, 38.585 hours/ns, 7.199 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.6 | 138.6 | 138.6 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079498 | 0.079498 | 0.079498 | 0.0 | 0.06 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.20452 | 0.20452 | 0.20452 | 0.0 | 0.15 Other | | 0.01889 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6139.00 ave 6139 max 6139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540946.0 ave 540946 max 540946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540946 Ave neighs/atom = 135.23650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.810339037513, Press = -0.458287095315209 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17518.861 -17518.861 -17658.532 -17658.532 270.20336 270.20336 44115.215 44115.215 -827.83864 -827.83864 34000 -17514.177 -17514.177 -17655.269 -17655.269 272.95265 272.95265 44101.111 44101.111 206.23719 206.23719 Loop time of 139.163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.621 ns/day, 38.656 hours/ns, 7.186 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.89 | 138.89 | 138.89 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052657 | 0.052657 | 0.052657 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.20393 | 0.20393 | 0.20393 | 0.0 | 0.15 Other | | 0.01873 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6149.00 ave 6149 max 6149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540768.0 ave 540768 max 540768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540768 Ave neighs/atom = 135.19200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.775059703151, Press = -0.874684015107564 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17455.782 -17455.782 -17623.909 -17623.909 325.25394 325.25394 44191.911 44191.911 354.24334 354.24334 35000 -17452.186 -17452.186 -17623.67 -17623.67 331.74777 331.74777 44264.125 44264.125 -2579.0017 -2579.0017 Loop time of 155.349 on 1 procs for 1000 steps with 4000 atoms Performance: 0.556 ns/day, 43.153 hours/ns, 6.437 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.08 | 155.08 | 155.08 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060453 | 0.060453 | 0.060453 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.18578 | 0.18578 | 0.18578 | 0.0 | 0.12 Other | | 0.01861 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6157.00 ave 6157 max 6157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540834.0 ave 540834 max 540834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540834 Ave neighs/atom = 135.20850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.953752454506, Press = -1.45167219151758 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17452.186 -17452.186 -17623.67 -17623.67 331.74777 331.74777 44264.125 44264.125 -2579.0017 -2579.0017 36000 -17462.449 -17462.449 -17631.145 -17631.145 326.35337 326.35337 44179.99 44179.99 -9.9499255 -9.9499255 Loop time of 186.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.861 hours/ns, 5.356 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 | 186.28 | 186.28 | 186.28 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059065 | 0.059065 | 0.059065 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.31911 | 0.31911 | 0.31911 | 0.0 | 0.17 Other | | 0.03941 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6051.00 ave 6051 max 6051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540674.0 ave 540674 max 540674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540674 Ave neighs/atom = 135.16850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889759074944, Press = 0.756419116170807 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17462.449 -17462.449 -17631.145 -17631.145 326.35337 326.35337 44179.99 44179.99 -9.9499255 -9.9499255 37000 -17451.106 -17451.106 -17624.935 -17624.935 336.28373 336.28373 44180.529 44180.529 733.78771 733.78771 Loop time of 188.604 on 1 procs for 1000 steps with 4000 atoms Performance: 0.458 ns/day, 52.390 h hours/ns, 5.422 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 | 184.12 | 184.12 | 184.12 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079429 | 0.079429 | 0.079429 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.22208 | 0.22208 | 0.22208 | 0.0 | 0.12 Other | | 0.01868 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115.00 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540596.0 ave 540596 max 540596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540596 Ave neighs/atom = 135.14900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.901557818952, Press = -1.63335645017026 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17516.678 -17516.678 -17657.753 -17657.753 272.91909 272.91909 44044.813 44044.813 2319.9771 2319.9771 38000 -17513.565 -17513.565 -17656.07 -17656.07 275.68589 275.68589 44107.035 44107.035 -137.20759 -137.20759 Loop time of 186.922 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.923 hours/ns, 5.350 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 | 186.64 | 186.64 | 186.64 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079438 | 0.079438 | 0.079438 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18256 | 0.18256 | 0.18256 | 0.0 | 0.10 Other | | 0.01944 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6087.00 ave 6087 max 6087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540876.0 ave 540876 max 540876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540876 Ave neighs/atom = 135.21900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910043284286, Press = 1.26978942611008 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17513.565 -17513.565 -17656.07 -17656.07 275.68589 275.68589 44107.035 44107.035 -137.20759 -137.20759 39000 -17514.093 -17514.093 -17655.335 -17655.335 273.24271 273.24271 44131.143 44131.143 -1018.6685 -1018.6685 Loop time of 174.063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.496 ns/day, 48.351 hours/ns, 5.745 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.71 | 173.71 | 173.71 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041163 | 0.041163 | 0.041163 | 0.0 | 0.02 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.265 | 0.265 | 0.265 | 0.0 | 0.15 Other | | 0.01869 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6157.00 ave 6157 max 6157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540948.0 ave 540948 max 540948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540948 Ave neighs/atom = 135.23700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87567376878, Press = -0.831844289773174 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17448.994 -17448.994 -17622.104 -17622.104 334.8938 334.8938 44223.786 44223.786 -747.80962 -747.80962 40000 -17453.792 -17453.792 -17626.796 -17626.796 334.68866 334.68866 44189.517 44189.517 182.12801 182.12801 Loop time of 177.57 on 1 procs for 1000 steps with 4000 atoms Performance: 0.487 ns/day, 49.325 hours/ns, 5.632 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.27 | 177.27 | 177.27 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059679 | 0.059679 | 0.059679 | 0.0 | 0.03 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.20364 | 0.20364 | 0.20364 | 0.0 | 0.11 Other | | 0.03872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077.00 ave 6077 max 6077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540858.0 ave 540858 max 540858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540858 Ave neighs/atom = 135.21450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.888347171506, Press = 0.344910195342969 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17453.792 -17453.792 -17626.796 -17626.796 334.68866 334.68866 44189.517 44189.517 182.12801 182.12801 41000 -17451.2 -17451.2 -17626.367 -17626.367 338.87286 338.87286 44133.479 44133.479 2572.2053 2572.2053 Loop time of 173.644 on 1 procs for 1000 steps with 4000 atoms Performance: 0.498 ns/day, 48.235 hours/ns, 5.759 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.33 | 173.33 | 173.33 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067131 | 0.067131 | 0.067131 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.22342 | 0.22342 | 0.22342 | 0.0 | 0.13 Other | | 0.01895 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6176.00 ave 6176 max 6176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540944.0 ave 540944 max 540944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540944 Ave neighs/atom = 135.23600 Neighbor list builds = 0 DangDangerous builds = 0 flag: Temp = 272.843652008928, Press = 0.856722631209863 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17514.212 -17514.212 -17654.199 -17654.199 270.81406 270.81406 44109.367 44109.367 -65.108357 -65.108357 42000 -17518.782 -17518.782 -17656.879 -17656.879 267.15872 267.15872 44127.022 44127.022 -1198.4449 -1198.4449 Loop time of 178.372 on 1 procs for 1000 steps with 4000 atoms Performance: 0.484 ns/day, 49.548 hours/ns, 5.606 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 | 178.05 | 178.05 | 178.05 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039669 | 0.039669 | 0.039669 | 0.0 | 0.02 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.24014 | 0.24014 | 0.24014 | 0.0 | 0.13 Other | | 0.03895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096.00 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540790.0 ave 540790 max 540790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540790 Ave neighs/atom = 135.19750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.878960518084, Press = -1.3539967604146 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17518.782 -17518.782 -17656.879 -17656.879 267.15872 267.15872 44127.022 44127.022 -1198.4449 -1198.4449 43000 -17512.032 -17512.032 -17653.706 -17653.706 274.07768 274.07768 44062.011 44062.011 1918.6467 1918.6467 Loop time of 168.294 on 1 procs for 1000 steps with 4000 atoms Performance: 0.513 ns/day, 46.748 hours/ns, 5.942 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.9 | 167.9 | 167.9 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059542 | 0.059542 | 0.059542 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.27166 | 0.27166 | 0.27166 | 0.0 | 0.16 Other | | 0.05914 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128.00 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540810.0 ave 540810 max 540810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540810 Ave neighs/atom = 135.20250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.89983208348, Press = -0.684609524918296 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17512.032 -17512.032 -17653.706 -17653.706 274.07768 274.07768 44062.011 44062.011 1918.6467 1918.6467 44000 -17517.701 -17517.701 -17656.981 -17656.981 269.44511 269.44511 44122.011 44122.011 -933.28297 -933.28297 Loop time of 160.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.537 ns/day, 44.687 hours/ns, 6.216 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.59 | 160.59 | 160.59 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039686 | 0.039686 | 0.039686 | 0.0 | 0.02 Output | 5.17e-05 | 5.17e-05 | 5.17e-05 | 0.0 | 0.00 Modify | 0.22451 | 0.22451 | 0.22451 | 0.0 | 0.14 Other | | 0.01912 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135.00 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541086.0 ave 541086 max 541086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541086 Ave neighs/atom = 135.27150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.937024103718, Press = 0.919926607100067 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17517.701 -17517.701 -17656.981 -17656.981 269.44511 269.44511 44122.011 44122.011 -933.28297 -933.28297 45000 -17509.602 -17509.602 -17652.792 -17652.792 277.00921 277.00921 44124.245 44124.245 -427.3561 -427.3561 Loop time of 149.375 on 1 procs for 1000 steps with 4000 atoms Performance: 0.578 ns/day, 41.493 hours/ns, 6.695 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.05 | 149.05 | 149.05 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039636 | 0.039636 | 0.039636 | 0.0 | 0.03 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.26356 | 0.26356 | 0.26356 | 0.0 | 0.18 Other | | 0.01866 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112.00 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540662.0 ave 540662 max 540662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540662 Ave neighs/atom = 135.16550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.975104008053, Press = -1.74517289150995 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17509.602 -17509.602 -17652.792 -17652.792 277.00921 277.00921 44124.245 44124.245 -427.3561 -427.3561 46000 -17518.918 -17518.918 -17657.202 -17657.202 267.52134 267.52134 44067.009 44067.009 1302.912 1302.912 Loop time of 150.183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.575 ns/day, 41.718 hours/ns, 6.659 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.95 | 149.95 | 149.95 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041066 | 0.041066 | 0.041066 | 0.0 | 0.03 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.20311 | 0.20311 | 0.20311 | 0.0 | 0.14 Other | | 0.03844 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099.00 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541056.0 ave 541056 max 541056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541056 Ave neighs/atom = 135.26400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.788505482438, Press = -1.19540362967327 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17454.679 -17454.679 -17625.687 -17625.687 330.82584 330.82584 44198.679 44198.679 -190.60476 -190.60476 47000 -17446.508 -17446.508 -17619.376 -17619.376 334.42481 334.42481 44209.419 44209.419 15.311275 15.311275 Loop time of 139.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.619 ns/day, 38.761 hours/ns, 7.166 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.28 | 139.28 | 139.28 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039838 | 0.039838 | 0.039838 | 0.0 | 0.03 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.20303 | 0.20303 | 0.20303 | 0.0 | 0.15 Other | | 0.01873 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6202.00 ave 6202 max 6202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541072.0 ave 541072 max 541072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541072 Ave neighs/atom = 135.26800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.835005013812, Press = -0.838888034429235 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17446.508 -17446.508 -17619.376 -17619.376 334.42481 334.42481 44209.419 44209.419 15.311275 15.311275 48000 -17452.416 -17452.416 -17626.24 -17626.24 336.27489 336.27489 44200.702 44200.702 -237.56115 -237.56115 Loop time of 138.692 on 1 procs for 1000 steps with 4000 atoms Performance: 0.623 ns/day, 38.526 hours/ns, 7.210 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.43 | 138.43 | 138.43 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059296 | 0.059296 | 0.059296 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.18388 | 0.18388 | 0.18388 | 0.0 | 0.13 Other | | 0.01855 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6073.00 ave 6073 max 6073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541022.0 ave 541022 max 541022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541022 Ave neighs/atom = 135.25550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869069546013, Press = -0.855651566584683 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17452.416 -17452.416 -17626.24 -17626.24 336.27489 336.27489 44200.702 44200.702 -237.56115 -237.56115 49000 -17453.519 -17453.519 -17625.231 -17625.231 332.18825 332.18825 44181.274 44181.274 679.29024 679.29024 Loop time of 139.042 on 1 procs for 1000 steps with 4000 atoms Performance: 0.621 ns/day, 38.623 hours/ns, 7.192 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.82 | 138.82 | 138.82 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039527 | 0.039527 | 0.039527 | 0.0 | 0.03 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16354 | 0.16354 | 0.16354 | 0.0 | 0.12 Other | | 0.01863 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6127.00 ave 6127 max 6127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540910.0 ave 540910 max 540910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540910 Ave neighs/atom = 135.22750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86936758107, Press = -0.455583606543223 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17453.519 -17453.519 -17625.231 -17625.231 332.18825 332.18825 44181.274 44181.274 679.29024 679.29024 50000 -17449.363 -17449.363 -17625.655 -17625.655 341.04974 341.04974 44188.281 44188.281 465.94886 465.94886 Loop time of 144.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.598 ns/day, 40.157 hours/ns, 6.917 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.26 | 144.26 | 144.26 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040355 | 0.040355 | 0.040355 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.22758 | 0.22758 | 0.22758 | 0.0 | 0.16 Other | | 0.03983 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124.00 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540962.0 ave 540962 max 540962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540962 Ave neighs/atom = 135.24050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878881583256, Press = -1.51731094191864 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17449.363 -17449.363 -17625.655 -17625.655 341.04974 341.04974 44188.281 44188.281 465.94886 465.94886 51000 -17456.486 -17456.486 -17627.001 -17627.001 329.87195 329.87195 44241.881 44241.881 -2042.7339 -2042.7339 Loop time of 142.554 on 1 procs for 1000 steps with 4000 atoms Performance: 0.606 ns/day, 39.598 hours/ns, 7.015 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.3 | 142.3 | 142.3 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061604 | 0.061604 | 0.061604 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.17059 | 0.17059 | 0.17059 | 0.0 | 0.12 Other | | 0.01984 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6184.00 ave 6184 max 6184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541104.0 ave 541104 max 541104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541104 Ave neighs/atom = 135.27600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881146178836, Press = -1.48863540639237 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17456.486 -17456.486 -17627.001 -17627.001 329.87195 329.87195 44241.881 44241.881 -2042.7339 -2042.7339 52000 -17452.516 -17452.516 -17622.545 -17622.545 328.93189 328.93189 44230.81 44230.81 -1100.3424 -1100.3424 Loop time of 146.475 on 1 procs for 1000 steps with 4000 atoms Performance: 0.590 ns/day, 40.687 hours/ns, 6.827 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.21 | 146.21 | 146.21 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061354 | 0.061354 | 0.061354 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.18763 | 0.18763 | 0.18763 | 0.0 | 0.13 Other | | 0.02015 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6097.00 ave 6097 max 6097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540742.0 ave 540742 max 540742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540742 Ave neighs/atom = 135.18550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875838442665, Press = 0.549760321183902 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17452.516 -17452.516 -17622.545 -17622.545 328.93189 328.93189 44230.81 44230.81 -1100.3424 -1100.3424 53000 -17457.282 -17457.282 -17630.105 -17630.105 334.33812 334.33812 44143.797 44143.797 1730.6493 1730.6493 Loop time of 142.075 on 1 procs for 1000 steps with 4000 atoms Performance: 0.608 ns/day, 39.465 hours/ns, 7.039 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.82 | 141.82 | 141.82 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042171 | 0.042171 | 0.042171 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.18978 | 0.18978 | 0.18978 | 0.0 | 0.13 Other | | 0.01974 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6212.00 ave 6212 max 6212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540810.0 ave 540810 max 540810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540810 Ave neighs/atom = 135.20250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.834222845817, Press = -0.166152872737767 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17457.282 -17457.282 -17630.105 -17630.105 334.33812 334.33812 44143.797 44143.797 1730.6493 1730.6493 54000 -17454.171 -17454.171 -17622.052 -17622.052 324.7778 324.7778 44186.102 44186.102 698.34916 698.34916 Loop time of 139.927 on 1 procs for 1000 steps with 4000 atoms Performance: 0.617 ns/day, 38.869 hours/ns, 7.147 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.67 | 139.67 | 139.67 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041206 | 0.041206 | 0.041206 | 0.0 | 0.03 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.19454 | 0.19454 | 0.19454 | 0.0 | 0.14 Other | | 0.0197 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109.00 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541052.0 ave 541052 max 541052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541052 Ave neighs/atom = 135.26300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.842971895612, Press = -1.26761543848298 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17454.171 -17454.171 -17622.052 -17622.052 324.7778 324.7778 44186.102 44186.102 698.34916 698.34916 55000 -17458.438 -17458.438 -17627.52 -17627.52 327.10114 327.10114 44205.099 44205.099 -648.67724 -648.67724 Loop time of 142.317 on 1 procs for 1000 steps with 4000 atoms Performance: 0.607 ns/day, 39.532 hours/ns, 7.027 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.08 | 142.08 | 142.08 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046874 | 0.046874 | 0.046874 | 0.0 | 0.03 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.16898 | 0.16898 | 0.16898 | 0.0 | 0.12 Other | | 0.0196 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6205.00 ave 6205 max 6205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541156.0 ave 541156 max 541156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541156 Ave neighs/atom = 135.28900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.81920425868, Press = -0.766023265643595 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17458.438 -17458.438 -17627.52 -17627.52 327.10114 327.10114 44205.099 44205.099 -648.67724 -648.67724 56000 -17449.637 -17449.637 -17623.543 -17623.543 336.43284 336.43284 44202.621 44202.621 53.838065 53.838065 Loop time of 126.88 on 1 procs for 1000 steps with 4000 atoms Performance: 0.681 ns/day, 35.245 hours/ns, 7.881 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.64 | 126.64 | 126.64 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04117 | 0.04117 | 0.04117 | 0.0 | 0.03 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.17549 | 0.17549 | 0.17549 | 0.0 | 0.14 Other | | 0.01952 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114.00 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540852.0 ave 540852 max 540852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540852 Ave neighs/atom = 135.21300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.798728525025, Press = -0.225558411941197 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17449.637 -17449.637 -17623.543 -17623.543 336.43284 336.43284 44202.621 44202.621 53.838065 53.838065 57000 -17459.27 -17459.27 -17628.53 -17628.53 327.44561 327.44561 44158.718 44158.718 1223.0423 1223.0423 Loop time of 123.272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.701 ns/day, 34.242 hours/ns, 8.112 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.04 | 123.04 | 123.04 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041257 | 0.041257 | 0.041257 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.17 | 0.17 | 0.17 | 0.0 | 0.14 Other | | 0.01938 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6209.00 ave 6209 max 6209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540884.0 ave 540884 max 540884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540884 Ave neighs/atom = 135.22100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.771825962515, Press = -0.57836503285278 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17459.27 -17459.27 -17628.53 -17628.53 327.44561 327.44561 44158.718 44158.718 1223.0423 1223.0423 58000 -17450.993 -17450.993 -17625.958 -17625.958 338.4801 338.4801 44200.828 44200.828 -171.27445 -171.27445 Loop time of 123.287 on 1 procs for 1000 steps with 4000 atoms Performance: 0.701 ns/day, 34.246 hours/ns, 8.111 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.06 | 123.06 | 123.06 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041032 | 0.041032 | 0.041032 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16765 | 0.16765 | 0.16765 | 0.0 | 0.14 Other | | 0.01969 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6146.00 ave 6146 max 6146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541048.0 ave 541048 max 541048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541048 Ave neighs/atom = 135.26200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.769431724795, Press = -1.65997023908589 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17450.993 -17450.993 -17625.958 -17625.958 338.4801 338.4801 44200.828 44200.828 -171.27445 -171.27445 59000 -17454.624 -17454.624 -17624.421 -17624.421 328.48219 328.48219 44241.378 44241.378 -1785.9707 -1785.9707 Loop time of 121.486 on 1 procs for 1000 steps with 4000 atoms Performance: 0.711 ns/day, 33.746 hours/ns, 8.231 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.26 | 121.26 | 121.26 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041069 | 0.041069 | 0.041069 | 0.0 | 0.03 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.1654 | 0.1654 | 0.1654 | 0.0 | 0.14 Other | | 0.01918 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6166.00 ave 6166 max 6166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540850.0 ave 540850 max 540850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540850 Ave neighs/atom = 135.21250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.759835969414, Press = -0.81858144357144 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17454.624 -17454.624 -17624.421 -17624.421 328.48219 328.48219 44241.378 44241.378 -1785.9707 -1785.9707 60000 -17456.234 -17456.234 -17626.651 -17626.651 329.68429 329.68429 44191.41 44191.41 82.557341 82.557341 Loop time of 117.715 on 1 procs for 1000 steps with 4000 atoms Performance: 0.734 ns/day, 32.699 hours/ns, 8.495 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.49 | 117.49 | 117.49 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039815 | 0.039815 | 0.039815 | 0.0 | 0.03 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16305 | 0.16305 | 0.16305 | 0.0 | 0.14 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108.00 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540746.0 ave 540746 max 540746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540746 Ave neighs/atom = 135.18650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776287702235, Press = 0.272190131835591 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17456.234 -17456.234 -17626.651 -17626.651 329.68429 329.68429 44191.41 44191.41 82.557341 82.557341 61000 -17448.227 -17448.227 -17622.641 -17622.641 337.41642 337.41642 44154.062 44154.062 2107.3376 2107.3376 Loop time of 117.145 on 1 procs for 1000 steps with 4000 atoms Performance: 0.738 ns/day, 32.540 hours/ns, 8.536 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.93 | 116.93 | 116.93 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039775 | 0.039775 | 0.039775 | 0.0 | 0.03 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.1617 | 0.1617 | 0.1617 | 0.0 | 0.14 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6140.00 ave 6140 max 6140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540924.0 ave 540924 max 540924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540924 Ave neighs/atom = 135.23100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807027929336, Press = -0.759830016057503 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17448.227 -17448.227 -17622.641 -17622.641 337.41642 337.41642 44154.062 44154.062 2107.3376 2107.3376 62000 -17452.923 -17452.923 -17626.003 -17626.003 334.8358 334.8358 44203.204 44203.204 -300.87614 -300.87614 Loop time of 118.026 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.785 hours/ns, 8.473 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.81 | 117.81 | 117.81 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0399 | 0.0399 | 0.0399 | 0.0 | 0.03 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16194 | 0.16194 | 0.16194 | 0.0 | 0.14 Other | | 0.01882 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6145.00 ave 6145 max 6145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541194.0 ave 541194 max 541194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541194 Ave neighs/atom = 135.29850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827255232224, Press = -1.5069705074068 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17452.923 -17452.923 -17626.003 -17626.003 334.8358 334.8358 44203.204 44203.204 -300.87614 -300.87614 63000 -17447.64 -17447.64 -17620.48 -17620.48 334.37064 334.37064 44227.814 44227.814 -700.87221 -700.87221 Loop time of 117.436 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.621 hours/ns, 8.515 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.22 | 117.22 | 117.22 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039823 | 0.039823 | 0.039823 | 0.0 | 0.03 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16176 | 0.16176 | 0.16176 | 0.0 | 0.14 Other | | 0.01861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6153.00 ave 6153 max 6153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540814.0 ave 540814 max 540814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540814 Ave neighs/atom = 135.20350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869812165605, Press = -0.606858608752655 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17447.64 -17447.64 -17620.48 -17620.48 334.37064 334.37064 44227.814 44227.814 -700.87221 -700.87221 64000 -17451.348 -17451.348 -17623.5 -17623.5 333.04014 333.04014 44198.414 44198.414 219.15475 219.15475 Loop time of 118.602 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.945 hours/ns, 8.432 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.38 | 118.38 | 118.38 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039997 | 0.039997 | 0.039997 | 0.0 | 0.03 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16321 | 0.16321 | 0.16321 | 0.0 | 0.14 Other | | 0.01896 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099.00 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540860.0 ave 540860 max 540860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540860 Ave neighs/atom = 135.21500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869551583966, Press = -0.45289971442918 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17451.348 -17451.348 -17623.5 -17623.5 333.04014 333.04014 44198.414 44198.414 219.15475 219.15475 65000 -17456.162 -17456.162 -17629.006 -17629.006 334.3779 334.3779 44181.537 44181.537 277.9154 277.9154 Loop time of 117.854 on 1 procs for 1000 steps with 4000 atoms Performance: 0.733 ns/day, 32.737 hours/ns, 8.485 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.63 | 117.63 | 117.63 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040117 | 0.040117 | 0.040117 | 0.0 | 0.03 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16396 | 0.16396 | 0.16396 | 0.0 | 0.14 Other | | 0.01872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6132.00 ave 6132 max 6132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541010.0 ave 541010 max 541010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541010 Ave neighs/atom = 135.25250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849606944928, Press = -1.05757683108791 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17456.162 -17456.162 -17629.006 -17629.006 334.3779 334.3779 44181.537 44181.537 277.9154 277.9154 66000 -17453.403 -17453.403 -17622.025 -17622.025 326.21027 326.21027 44244.766 44244.766 -1723.5728 -1723.5728 Loop time of 118.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.729 ns/day, 32.928 hours/ns, 8.436 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.32 | 118.32 | 118.32 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039926 | 0.039926 | 0.039926 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.1632 | 0.1632 | 0.1632 | 0.0 | 0.14 Other | | 0.01921 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099.00 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540954.0 ave 540954 max 540954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540954 Ave neighs/atom = 135.23850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.811685801822, Press = -1.16926000077131 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17453.403 -17453.403 -17622.025 -17622.025 326.21027 326.21027 44244.766 44244.766 -1723.5728 -1723.5728 67000 -17458.222 -17458.222 -17626.348 -17626.348 325.2516 325.2516 44224.241 44224.241 -1359.0207 -1359.0207 Loop time of 118.355 on 1 procs for 1000 steps with 4000 atoms Performance: 0.730 ns/day, 32.876 hours/ns, 8.449 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.13 | 118.13 | 118.13 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039906 | 0.039906 | 0.039906 | 0.0 | 0.03 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16233 | 0.16233 | 0.16233 | 0.0 | 0.14 Other | | 0.0189 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102.00 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540920.0 ave 540920 max 540920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540920 Ave neighs/atom = 135.23000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.809159716727, Press = 0.660981119034884 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17458.222 -17458.222 -17626.348 -17626.348 325.2516 325.2516 44224.241 44224.241 -1359.0207 -1359.0207 68000 -17452.585 -17452.585 -17626.96 -17626.96 337.3409 337.3409 44154.751 44154.751 1703.9626 1703.9626 Loop time of 117.694 on 1 procs for 1000 steps with 4000 atoms Performance: 0.734 ns/day, 32.693 hours/ns, 8.497 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.47 | 117.47 | 117.47 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039995 | 0.039995 | 0.039995 | 0.0 | 0.03 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16303 | 0.16303 | 0.16303 | 0.0 | 0.14 Other | | 0.01866 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6088.00 ave 6088 max 6088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540766.0 ave 540766 max 540766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540766 Ave neighs/atom = 135.19150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.82332706292, Press = -0.383987586494767 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17452.585 -17452.585 -17626.96 -17626.96 337.3409 337.3409 44154.751 44154.751 1703.9626 1703.9626 69000 -17454.603 -17454.603 -17625.67 -17625.67 330.94045 330.94045 44190.601 44190.601 223.93151 223.93151 Loop time of 117.864 on 1 procs for 1000 steps with 4000 atoms Performance: 0.733 ns/day, 32.740 hours/ns, 8.484 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.64 | 117.64 | 117.64 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03999 | 0.03999 | 0.03999 | 0.0 | 0.03 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.16246 | 0.16246 | 0.16246 | 0.0 | 0.14 Other | | 0.01882 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6170.00 ave 6170 max 6170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541110.0 ave 541110 max 541110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541110 Ave neighs/atom = 135.27750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847422465019, Press = -1.2321967247059 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17454.603 -17454.603 -17625.67 -17625.67 330.94045 330.94045 44190.601 44190.601 223.93151 223.93151 70000 -17449.959 -17449.959 -17623.517 -17623.517 335.75905 335.75905 44240.307 44240.307 -1480.7815 -1480.7815 Loop time of 117.375 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.604 hours/ns, 8.520 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.15 | 117.15 | 117.15 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039798 | 0.039798 | 0.039798 | 0.0 | 0.03 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.1622 | 0.1622 | 0.1622 | 0.0 | 0.14 Other | | 0.01875 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6138.00 ave 6138 max 6138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540908.0 ave 540908 max 540908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540908 Ave neighs/atom = 135.22700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882341352616, Press = -0.839318504986319 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17449.959 -17449.959 -17623.517 -17623.517 335.75905 335.75905 44240.307 44240.307 -1480.7815 -1480.7815 71000 -17455.406 -17455.406 -17624.041 -17624.041 326.23572 326.23572 44193.48 44193.48 223.15958 223.15958 Loop time of 116.947 on 1 procs for 1000 steps with 4000 atoms Performance: 0.739 ns/day, 32.485 hours/ns, 8.551 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.73 | 116.73 | 116.73 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039398 | 0.039398 | 0.039398 | 0.0 | 0.03 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.16076 | 0.16076 | 0.16076 | 0.0 | 0.14 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6133.00 ave 6133 max 6133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540784.0 ave 540784 max 540784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540784 Ave neighs/atom = 135.19600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.899116400442, Press = 0.128212674472865 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17455.406 -17455.406 -17624.041 -17624.041 326.23572 326.23572 44193.48 44193.48 223.15958 223.15958 72000 -17442.843 -17442.843 -17620.213 -17620.213 343.13434 343.13434 44087.977 44087.977 5220.9519 5220.9519 Loop time of 117.151 on 1 procs for 1000 steps with 4000 atoms Performance: 0.738 ns/day, 32.542 hours/ns, 8.536 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.93 | 116.93 | 116.93 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039548 | 0.039548 | 0.039548 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.16145 | 0.16145 | 0.16145 | 0.0 | 0.14 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6134.00 ave 6134 max 6134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540838.0 ave 540838 max 540838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540838 Ave neighs/atom = 135.20950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927442091148, Press = -0.506183891012254 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17442.843 -17442.843 -17620.213 -17620.213 343.13434 343.13434 44087.977 44087.977 5220.9519 5220.9519 73000 -17453.884 -17453.884 -17627.158 -17627.158 335.20968 335.20968 44200.774 44200.774 -253.5973 -253.5973 Loop time of 117.641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.734 ns/day, 32.678 hours/ns, 8.500 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.42 | 117.42 | 117.42 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039883 | 0.039883 | 0.039883 | 0.0 | 0.03 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16296 | 0.16296 | 0.16296 | 0.0 | 0.14 Other | | 0.01876 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6156.00 ave 6156 max 6156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541446.0 ave 541446 max 541446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541446 Ave neighs/atom = 135.36150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938537150087, Press = -1.55354321292623 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17453.884 -17453.884 -17627.158 -17627.158 335.20968 335.20968 44200.774 44200.774 -253.5973 -253.5973 74000 -17456.917 -17456.917 -17624.42 -17624.42 324.0475 324.0475 44233.048 44233.048 -1440.8822 -1440.8822 Loop time of 117.754 on 1 procs for 1000 steps with 4000 atoms Performance: 0.734 ns/day, 32.709 hours/ns, 8.492 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.53 | 117.53 | 117.53 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039828 | 0.039828 | 0.039828 | 0.0 | 0.03 Output | 4.9e-05 | 4.9e-05 | 4.9e-05 | 0.0 | 0.00 Modify | 0.16236 | 0.16236 | 0.16236 | 0.0 | 0.14 Other | | 0.01866 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6125.00 ave 6125 max 6125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540922.0 ave 540922 max 540922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540922 Ave neighs/atom = 135.23050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93442257523, Press = -0.530893290111395 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17456.917 -17456.917 -17624.42 -17624.42 324.0475 324.0475 44233.048 44233.048 -1440.8822 -1440.8822 75000 -17450.475 -17450.475 -17622.224 -17622.224 332.26124 332.26124 44188.74 44188.74 702.98057 702.98057 Loop time of 117.249 on 1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.569 hours/ns, 8.529 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.03 | 117.03 | 117.03 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039306 | 0.039306 | 0.039306 | 0.0 | 0.03 Output | 5.81e-05 | 5.81e-05 | 5.81e-05 | 0.0 | 0.00 Modify | 0.16231 | 0.16231 | 0.16231 | 0.0 | 0.14 Other | | 0.01856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6086.00 ave 6086 max 6086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540686.0 ave 540686 max 540686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540686 Ave neighs/atom = 135.17150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906606831696, Press = 0.0164786073693369 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17450.475 -17450.475 -17622.224 -17622.224 332.26124 332.26124 44188.74 44188.74 702.98057 702.98057 76000 -17454.105 -17454.105 -17628.372 -17628.372 337.13139 337.13139 44165.084 44165.084 1018.5525 1018.5525 Loop time of 118.109 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.808 hours/ns, 8.467 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.89 | 117.89 | 117.89 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040388 | 0.040388 | 0.040388 | 0.0 | 0.03 Output | 4.75e-05 | 4.75e-05 | 4.75e-05 | 0.0 | 0.00 Modify | 0.1626 | 0.1626 | 0.1626 | 0.0 | 0.14 Other | | 0.0189 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6170.00 ave 6170 max 6170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540948.0 ave 540948 max 540948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540948 Ave neighs/atom = 135.23700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.909810681124, Press = -0.789869509185696 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17454.105 -17454.105 -17628.372 -17628.372 337.13139 337.13139 44165.084 44165.084 1018.5525 1018.5525 77000 -17454.173 -17454.173 -17624.573 -17624.573 329.65047 329.65047 44228.295 44228.295 -1282.5652 -1282.5652 Loop time of 117.969 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.769 hours/ns, 8.477 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.75 | 117.75 | 117.75 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040444 | 0.040444 | 0.040444 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.16249 | 0.16249 | 0.16249 | 0.0 | 0.14 Other | | 0.01883 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121.00 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541022.0 ave 541022 max 541022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541022 Ave neighs/atom = 135.25550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936980108558, Press = -1.23228887079802 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17454.173 -17454.173 -17624.573 -17624.573 329.65047 329.65047 44228.295 44228.295 -1282.5652 -1282.5652 78000 -17453.938 -17453.938 -17623.961 -17623.961 328.92041 328.92041 44266.009 44266.009 -2787.1788 -2787.1788 Loop time of 118.615 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.949 hours/ns, 8.431 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.39 | 118.39 | 118.39 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039846 | 0.039846 | 0.039846 | 0.0 | 0.03 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.1631 | 0.1631 | 0.1631 | 0.0 | 0.14 Other | | 0.01882 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122.00 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540854.0 ave 540854 max 540854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540854 Ave neighs/atom = 135.21350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.956381055223, Press = 0.264336506412661 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17453.938 -17453.938 -17623.961 -17623.961 328.92041 328.92041 44266.009 44266.009 -2787.1788 -2787.1788 79000 -17452.41 -17452.41 -17624.631 -17624.631 333.17297 333.17297 44164.504 44164.504 1438.5591 1438.5591 Loop time of 117.568 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.658 hours/ns, 8.506 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.35 | 117.35 | 117.35 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039801 | 0.039801 | 0.039801 | 0.0 | 0.03 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.16239 | 0.16239 | 0.16239 | 0.0 | 0.14 Other | | 0.01853 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106.00 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540738.0 ave 540738 max 540738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540738 Ave neighs/atom = 135.18450 Neighbor list builds = 0 Dangerous builds = 0 44197.7640124016 LAMMPS calculation completed