LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.07329 4.07329 4.07329 Created orthogonal box = (0 0 0) to (40.7329 40.7329 40.7329) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000515938 secs Initial system volume: 67582.8273956904 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 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) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11844.545 -11844.545 -12016.754 -12016.754 333.15 333.15 67582.827 67582.827 2721.668 2721.668 1000 -11657.889 -11657.889 -11835.611 -11835.611 343.81649 343.81649 68423.935 68423.935 34.65068 34.65068 Loop time of 39.2236 on 1 procs for 1000 steps with 4000 atoms Performance: 2.203 ns/day, 10.895 hours/ns, 25.495 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 | 38.932 | 38.932 | 38.932 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090492 | 0.090492 | 0.090492 | 0.0 | 0.23 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.17615 | 0.17615 | 0.17615 | 0.0 | 0.45 Other | | 0.02484 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.832e+06 ave 1.832e+06 max 1.832e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1832000 Ave neighs/atom = 458 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) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11657.889 -11657.889 -11835.611 -11835.611 343.81649 343.81649 68423.935 68423.935 34.65068 34.65068 2000 -11673.776 -11673.776 -11847.242 -11847.242 335.58149 335.58149 68440.153 68440.153 -885.29133 -885.29133 Loop time of 36.4614 on 1 procs for 1000 steps with 4000 atoms Performance: 2.370 ns/day, 10.128 hours/ns, 27.426 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 | 36.191 | 36.191 | 36.191 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081937 | 0.081937 | 0.081937 | 0.0 | 0.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.16562 | 0.16562 | 0.16562 | 0.0 | 0.45 Other | | 0.02252 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13389 ave 13389 max 13389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.80609e+06 ave 1.80609e+06 max 1.80609e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1806094 Ave neighs/at 453.101 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) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11735.75 -11735.75 -11877.643 -11877.643 274.50217 274.50217 68201.718 68201.718 480.38185 480.38185 3000 -11731.077 -11731.077 -11873.636 -11873.636 275.79029 275.79029 68231.524 68231.524 236.17225 236.17225 Loop time of 40.2018 on 1 procs for 1000 steps with 4000 atoms Performance: 2.149 ns/day, 11.167 hours/ns, 24.875 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.907 | 39.907 | 39.907 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089188 | 0.089188 | 0.089188 | 0.0 | 0.22 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.18128 | 0.18128 | 0.18128 | 0.0 | 0.45 Other | | 0.02389 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13647 ave 13647 max 13647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81367e+06 ave 1.81367e+06 max 1.81367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1813670 Ave neighs/atom = 453.418 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) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11731.077 -11731.077 -11873.636 -11873.636 275.79029 275.79029 68231.524 68231.524 236.17225 236.17225 4000 -11730.294 -11730.294 -11870.888 -11870.888 271.98856 271.98856 68257.289 68257.289 -39.5716 -39.5716 Loop time of 91.4326 on 1 procs for 1000 steps with 4000 atoms Performance: 0.945 ns/day, 25.398 hours/ns, 10.937 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.822 | 90.822 | 90.822 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1549 | 0.1549 | 0.1549 | 0.0 | 0.17 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.41018 | 0.41018 | 0.41018 | 0.0 | 0.45 Other | | 0.04578 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13628 ave 13628 max 13628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81201e+06 ave 1.81201e+06 max 1.81201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812008 Ave neighs/atom = 453.002 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) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11730.294 -11730.294 -11870.888 -11870.888 271.98856 271.98856 68257.289 68257.289 -39.5716 -39.5716 5000 -11735.089 -11735.089 -11873.338 -11873.338 267.45223 267.45223 68254.555 68254.555 -140.70781 -140.70781 Loop time of 98.1042 on 1 procs for 1000 steps with 4000 atoms Performance: 0.881 ns/day, 27.251 hours/ns, 10.193 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.394 | 97.394 | 97.394 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17415 | 0.17415 | 0.17415 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47924 | 0.47924 | 0.47924 | 0.0 | 0.49 Other | | 0.0569 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13591 ave 13591 max 13591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81169e+06 ave 1.81169e+06 max 1.81169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811690 Ave neighs/atom = 452.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 270.495211597942, Press = 108.712890153912 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11735.089 -11735.089 -11873.338 -11873.338 267.45223 267.45223 68254.555 68254.555 -140.70781 -140.70781 6000 -11730.647 -11730.647 -11872.591 -11872.591 274.60038 274.60038 68275.66 68275.66 -358.03697 -358.03697 Loop time of 101.972 on 1 procs for 1000 steps with 4000 atoms Performance: 0.847 ns/day, 28.326 hours/ns, 9.807 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.28 | 101.28 | 101.28 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21523 | 0.21523 | 0.21523 | 0.0 | 0.21 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.41184 | 0.41184 | 0.41184 | 0.0 | 0.40 Other | | 0.06951 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13636 ave 13636 max 13636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81241e+06 ave 1.81241e+06 max 1.81241e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812406 Ave neighs/atom = 453.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.513644337462, Press = 8.31037240576368 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11730.647 -11730.647 -11872.591 -11872.591 274.60038 274.60038 68275.66 68275.66 -358.03697 -358.03697 7000 -11732.356 -11732.356 -11873.088 -11873.088 272.25562 272.25562 68270.603 68270.603 -307.47542 -307.47542 Loop time of 111.994 on 1 procs for 1000 steps with 4000 atoms Performance: 0.771 ns/day, 31.110 hours/ns, 8.929 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.96 | 110.96 | 110.96 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26467 | 0.26467 | 0.26467 | 0.0 | 0.24 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.65854 | 0.65854 | 0.65854 | 0.0 | 0.59 Other | | 0.1118 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghos0 Nghost: 13559 ave 13559 max 13559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.80882e+06 ave 1.80882e+06 max 1.80882e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1808818 Ave neighs/atom = 452.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916259724878, Press = -8.49826542537321 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11668.089 -11668.089 -11841.07 -11841.07 334.64348 334.64348 68447.946 68447.946 -656.60122 -656.60122 8000 -11668.349 -11668.349 -11841.994 -11841.994 335.92726 335.92726 68405.309 68405.309 -93.204326 -93.204326 Loop time of 117.158 on 1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.544 hours/ns, 8.535 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.29 | 116.29 | 116.29 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24728 | 0.24728 | 0.24728 | 0.0 | 0.21 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.50346 | 0.50346 | 0.50346 | 0.0 | 0.43 Other | | 0.1142 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13442 ave 13442 max 13442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.80561e+06 ave 1.80561e+06 max 1.80561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1805606 Ave neighs/atom = 451.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.981904956504, Press = -14.9585526110804 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11668.349 -11668.349 -11841.994 -11841.994 335.92726 335.92726 68405.309 68405.309 -93.204326 -93.204326 9000 -11668.946 -11668.946 -11841.43 -11841.43 333.68232 333.68232 68312.462 68312.462 1290.9269 1290.9269 Loop time of 135.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.639 ns/day, 37.564 hours/ns, 7.395 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.18 | 134.18 | 134.18 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48611 | 0.48611 | 0.48611 | 0.0 | 0.36 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.46747 | 0.46747 | 0.46747 | 0.0 | 0.35 Other | | 0.09865 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13403 ave 13403 max 13403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.80681e+06 ave 1.80681e+06 max 1.80681e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1806812 Ave neighs/atom = 451.703 Neighbor list builds = 0 Dangerous builds = 0 68402.3531187646 LAMMPS calculation completed 3 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11735.56 -11735.56057 -11886.944 -11886.944 251.27698 251.27698 68169.734 68169.734 239.73549 239.73549 10000 -11747.531 -11747.531 -11880.814 -11880.814 257.84488 257.84488 68120.473 68120.473 1365.5216 1365.5216 Loop time of 123.655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.699 ns/day, 34.349 hours/ns, 8.087 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.62 | 122.62 | 122.62 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30445 | 0.30445 | 0.30445 | 0.0 | 0.25 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.64023 | 0.64023 | 0.64023 | 0.0 | 0.52 Other | | 0.09028 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13666 ave 13666 max 13666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81431e+06 ave 1.81431e+06 max 1.81431e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1814306 Ave neighs/atom = 453.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.902512914619, Press = 2.83777122852312 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11747.531 -11747.531 -11880.814 -11880.814 257.84488 257.84488 68120.473 68120.473 1365.5216 1365.5216 11000 -11753.728 -11753.728 -11884.542 -11884.542 253.06842 253.06842 68139.807 68139.807 850.48814 850.48814 Loop time of 115.059 on 1 procs for 1000 steps with 4000 atoms Performance: 0.751 ns/day, 31.961 hours/ns, 8.691 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.31 | 114.31 | 114.31 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20287 | 0.20287 | 0.20287 | 0.0 | 0.18 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.50421 | 0.50421 | 0.50421 | 0.0 | 0.44 Other | | 0.04514 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13686 ave 13686 max 13686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8156e+06 ave 1.8156e+06 max 1.8156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1815602 Ave neighs/atom = 453.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.255881515102, Press = 4.12907780468603 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11753.728 -11753.728 -11884.542 -11884.542 253.06842 253.06842 68139.807 68139.807 850.48814 850.48814 12000 -11752.126 -11752.126 -11885.136 -11885.136 257.31619 257.31619 68165.08 68165.08 481.30259 481.30259 Loop time of 99.7636 on 1 procs for 1000 steps with 4000 atoms Performance: 0.866 ns/day, 27.712 hours/ns, 10.024 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.934 | 98.934 | 98.934 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24273 | 0.24273 | 0.24273 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52846 | 0.52846 | 0.52846 | 0.0 | 0.46 Other | | 0.1129 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13640 ave 13640 max 13640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8125e+06 ave 1.8125e+06 max 1.8125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812504 Ave neighs/atom = 453.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.154251862125, Press = -0.573628157515257 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11730.055 -11730.055 -11873.05 -11873.05 276.63311 276.63311 68268.555 68268.555 -227.00351 -227.00351 13000 -11733.225 -11733.225 -11875.87 -11875.87 275.95754 275.95754 68281.028 68281.028 -592.80769 -592.80769 Loop time of 131.993 on 1 procs for 1000 steps with 4000 atoms Performance: 0.655 ns/day, 36.665 hours/ns, 7.576 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.03 | 131.03 | 131.03 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26325 | 0.26325 | 0.26325 | 0.0 | 0.20 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.55411 | 0.55411 | 0.55411 | 0.0 | 0.42 Other | | 0.1415 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13685 ave 13685 max 13685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81224e+06 ave 1.81224e+06 max 1.81224e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812240 Ave neighs/atom = 453.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.099606283891, Press = 0.916528070181421 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11733.225 -11733.225 -11875.87 -11875.87 275.95754 275.95754 68281.028 68281.028 -592.80769 -592.80769 14000 -11730.069 -11730.069 -11872.642 -11872.642 275.81672 275.81672 68278.888 68278.888 -393.05966 -393.05966 Loop time of 109.979 on 1 procs for 1000 steps with 4000 atoms Performance: 0.786 ns/day, 30.550 hours/ns, 9.093 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.29 | 109.29 | 109.29 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19144 | 0.19144 | 0.19144 | 0.0 | 0.17 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.42338 | 0.42338 | 0.42338 | 0.0 | 0.38 Other | | 0.07076 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13705 ave 13705 max 13705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81188e+06 ave 1.81188e+06 max 1.81188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811884 Ave neighs/atom = 452.971 Neighbor list builds = 0 Dangerous builds = ag: Temp = 252.843871225774, Press = 4.10694214707357 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11751.3 -11751.3 -11883.749 -11883.749 256.23206 256.23206 68223.118 68223.118 -344.09302 -344.09302 15000 -11753.73 -11753.73 -11885.421 -11885.421 254.76428 254.76428 68252.405 68252.405 -871.65768 -871.65768 Loop time of 97.8709 on 1 procs for 1000 steps with 4000 atoms Performance: 0.883 ns/day, 27.186 hours/ns, 10.218 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.212 | 97.212 | 97.212 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20778 | 0.20778 | 0.20778 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.39426 | 0.39426 | 0.39426 | 0.0 | 0.40 Other | | 0.05679 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13690 ave 13690 max 13690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81324e+06 ave 1.81324e+06 max 1.81324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1813242 Ave neighs/atom = 453.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.966038476039, Press = 3.21795886553367 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11753.73 -11753.73 -11885.421 -11885.421 254.76428 254.76428 68252.405 68252.405 -871.65768 -871.65768 16000 -11756.205 -11756.205 -11884.052 -11884.052 247.3303 247.3303 68261.617 68261.617 -995.75154 -995.75154 Loop time of 107.094 on 1 procs for 1000 steps with 4000 atoms Performance: 0.807 ns/day, 29.748 hours/ns, 9.338 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.21 | 106.21 | 106.21 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25473 | 0.25473 | 0.25473 | 0.0 | 0.24 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.50449 | 0.50449 | 0.50449 | 0.0 | 0.47 Other | | 0.1283 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13673 ave 13673 max 13673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81311e+06 ave 1.81311e+06 max 1.81311e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1813106 Ave neighs/atom = 453.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.028987284474, Press = 1.28601251244222 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11756.205 -11756.205 -11884.052 -11884.052 247.3303 247.3303 68261.617 68261.617 -995.75154 -995.75154 17000 -11755.497 -11755.497 -11886.028 -11886.028 252.52005 252.52005 68237.676 68237.676 -700.21412 -700.21412 Loop time of 110.85 on 1 procs for 1000 steps with 4000 atoms Performanceday, 32.448 hours/ns, 8.561 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.97 | 115.97 | 115.97 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20306 | 0.20306 | 0.20306 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.58862 | 0.58862 | 0.58862 | 0.0 | 0.50 Other | | 0.05588 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13535 ave 13535 max 13535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8095e+06 ave 1.8095e+06 max 1.8095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1809496 Ave neighs/atom = 452.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.076525792219, Press = 1.46064612819872 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11712.122 -11712.122 -11863.174 -11863.174 292.22069 292.22069 68279.11 68279.11 273.71869 273.71869 18000 -11711.426 -11711.426 -11863.763 -11863.763 294.70653 294.70653 68373.129 68373.129 -1137.1359 -1137.1359 Loop time of 113.554 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.543 hours/ns, 8.806 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.7 | 112.7 | 112.7 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25583 | 0.25583 | 0.25583 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.55531 | 0.55531 | 0.55531 | 0.0 | 0.49 Other | | 0.0455 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13534 ave 13534 max 13534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81083e+06 ave 1.81083e+06 max 1.81083e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1810828 Ave neighs/atom = 452.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.092088193906, Press = 2.5580245925821 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11711.426 -11711.426 -11863.763 -11863.763 294.70653 294.70653 68373.129 68373.129 -1137.1359 -1137.1359 19000 -11708.095 -11708.095 -11859.158 -11859.158 292.2412 292.2412 68211.466 68211.466 1505.3587 1505.3587 Loop time of 109.431 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.398 hours/ns, 9.138 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.65 | 108.65 | 108.65 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18455 | 0.18455 | 0.18455 | 0.0 | 0.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.52085 | 0.52085 | 0.52085 | 0.0 | 0.48 Other | | 0.07414 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13560 ave 13560 max 13560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.80877e+06 ave 1.80877e+06 max 1.80877e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1808770 Ave neighs/atom = 452.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.138986949775, Press = 4.63254168497192 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11708.095 -11708.095 -11859.158 -11859.158 292.2412 292.2412 68211.466 68211.466 1505.3587 1505.3587 20000 -11711.416 -11711.416 -11864.897 -11864.897 296.918 296.918 68274.32 68274.32 279.7795 279.7795 Loop time of 135.787 on 1 procs for 1000 steps with 4000 atoms Performance: 0.636 ns/day, 37.719 hours/ns, 7.364 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.82 | 134.82 | 134.82 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36448 | 0.36448 | 0.36448 | 0.0 | 0.27 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.57466 | 0.57466 | 0.57466 | 0.0 | 0.42 Other | | 0.0314 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13694 ave 13694 max 13694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81213e+06 ave 1.81213e+06 max 1.81213e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812132 Ave neighs/atom = 453.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.274011105409, Press = -0.740473598511143 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11711.416 -11711.416 -11864.897 -11864.897 296.918 296.918 68274.32 68274.32 279.7795 279.7795 21000 -11712.595 -11712.595 -11863.643 -11863.643 292.21282 292.21282 68363.412 68363.412 -981.44871 -981.44871 Loop time of 104.569 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.047 hours/ns, 9.563 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.71 | 103.71 | 103.71 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32142 | 0.32142 | 0.32142 | 0.0 | 0.31 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.46258 | 0.46258 | 0.46258 | 0.0 | 0.44 Other | | 0.07012 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13695 ave 13695 max 13695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81114e+06 ave 1.81114e+06 max 1.81114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811138 Ave neighs/atom = 452.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.298729707307, Press = 1.92030103085423 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11712.595 -11712.595 -11863.643 -11863.643 292.21282 292.21282 68363.412 68363.412 -981.44871 -981.44871 22000 -11710.527 -11710.527 -11863.107 -11863.107 295.17791 295.17791 68271.352 68271.352 407.91171 407.91171 Loop time of 111.965 on 1 procs for 1000 steps with 4000 atoms Performance: 0.772 ns/day, 31.101 hours/ns, 8.931 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.04 | 111.04 | 111.04 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27114 | 0.27114 | 0.27114 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.59963 | 0.59963 | 0.59963 | 0.0 | 0.54 Other | | 0.05159 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13603 ave 13603 max 13603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.80916e+06 ave 1.80916e+06 max 1.80916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1809164 Ave neighs/atom = 452.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.215777123702, Press = 2.69406532405131 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11710.527 -11710.527 -11863.107 -11863.107 295.17791 295.17791 68271.352 68271.352 407.91171 407.91171 23000 -11716.585 -11716.585 -11866.427 -11866.427 289.8797 289.8797 68275.828 68275.828 135.0096 135.0096 Loop time of 115.515 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.087 hours/ns, 8.657 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.82 | 114.82 | 114.82 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19941 | 0.19941 | 0.19941 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44672 | 0.44672 | 0.44672 | 0.0 | 0.39 Other | | 0.05298 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13621 ave 13621 max 13621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81114e+06 ave 1.81114e+06 max 1.81114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811138 Ave neighs/atom = 452.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.180304012318, Press = 0.340473704290281 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11716.585 -11716.585 -11866.427 -11866.427 289.8797 289.8797 68275.828 68275.828 135.0096 135.0096 24000 -11712.984 -11712.984 -11863.743 -11863.743 291.65208 291.65208 68337.784 68337.784 -616.45293 -616.45293 Loop time of 119.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.137 hours/ns, 8.383 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.13 | 118.13 | 118.13 | 0.0 | 99.03 Neigh | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15907 | 0.15907 | 0.15907 | 0.0 | 0.13 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.44236 | 0.44236 | 0.44236 | 0.0 | 0.37 Other | | 0.127 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13683 ave 13683 max 13683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81312e+06 ave 1.81312e+06 max 1.81312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1813116 Ave neighs/atom = 453.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.96248107343, Press = 1.18193798929628 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11738.037 -11738.037 -11876.477 -11876.477 267.82126 267.82126 68177.252 68177.252 850.57952 850.57952 25000 -11730.743 -11730.743 -11874.011 -11874.011 277.16029 277.16029 68212.586 68212.586 533.54966 533.54966 Loop time of 113.737 on 1 procs for 1000 steps with 4000 atoms Performance: 0.760 ns/day, 31.594 hours/ns, 8.792 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.94 | 112.94 | 112.94 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2958 | 0.2958 | 0.2958 | 0.0 | 0.26 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.4535 | 0.4535 | 0.4535 | 0.0 | 0.40 Other | | 0.04353 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13733 ave 13733 max 13733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81423e+06 ave 1.81423e+06 max 1.81423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1814234 Ave neighs/atom = 453.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.912831097244, Press = 0.158055181536606 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11730.743 -11730.743 -11874.011 -11874.011 277.16029 277.16029 68212.586 68212.586 533.54966 533.54966 26000 -11736.449 -11736.449 -11876.871 -11876.871 271.65666 271.65666 68205.645 68205.645 427.99012 427.99012 Loop time of 127.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.507 hours/ns, 7.823 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.79 | 126.79 | 126.79 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30858 | 0.30858 | 0.30858 | 0.0 | 0.24 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.56406 | 0.56406 | 0.56406 | 0.0 | 0.44 Other | | 0.1595 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13693 ave 13693 max 13693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81323e+06 ave 1.81323e+06 max 1.81323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1813234 Ave neighs/atom = 453.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.845543354493, Press = 0.0667863610660144 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11736.449 -11736.449 -11876.871 -11876.871 271.65666 271.65666 68205.645 68205.645 427.99012 427.99012 27000 -11731.262 -11731.262 -11876.051 -11876.051 280.10425 280.10425 68268.96 68268.96 -372.74246 -372.74246 Loop time of 110.129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.785 ns/day, 30.591 hours/ns, 9.080 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.33 | 109.33 | 109.33 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2833 | 0.2833 | 0.2833 | 0.0 | 0.26 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.46292 | 0.46292 | 0.46292 | 0.0 | 0.42 Other | | 0.05622 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13711 ave 13711 max 13711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81358e+06 ave 1.81358e+06 max 1.81358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1813576 Ave neighs/atom = 453.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.779203542856, Press = -0.984320225703383 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11731.262 -11731.262 -11876.051 -11876.051 280.10425 280.10425 68268.96 68268.96 -372.74246 -372.74246 28000 -11735.602 -11735.602 -11873.395 -11873.395 266.57008 266.57008 68303.714 68303.714 -882.73972 -882.73972 Loop time of 105.198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.821 ns/day, 29.222 hours/ns, 9.506 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.41 | 104.41 | 104.41 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26703 | 0.26703 | 0.26703 | 0.0 | 0.25 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.41599 | 0.41599 | 0.41599 | 0.0 | 0.40 Other | | 0.1052 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13641 ave 13641 max 13641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.812e+06 ave 1.812e+06 max 1.812e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811998 Ave neighs/atom = 453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.790712490916, Press = -0.674385347088616 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11735.602 -11735.602 -11873.395 -11873.395 266.57008 266.57008 68303.714 68303.714 -882.73972 -882.73972 29000 -11728.576 -11728.576 -11870.942 -11870.942 275.41671 275.41671 68321.418 68321.418 -906.02684 -906.02684 Loop time of 95.2361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.907 ns/day, 26.454 hours/ns, 10.500 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.551 | 94.551 | 94.551 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18876 | 0.18876 | 0.18876 | 0.0 | 0.20 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.45175 | 0.45175 | 0.45175 | 0.0 | 0.47 Other | | 0.04455 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13663 ave 13663 max 13663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81145e+06 ave 1.81145e+06 max 1.81145e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811452 Ave neighs/atom = 452.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.863347787821, Press = 0.413383038055259 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11728.576 -11728.576 -11870.942 -11870.942 275.41671 275.41671 68321.418 68321.418 -906.02684 -906.02684 30000 -11733.221 -11733.221 -11875.844 -11875.844 275.91352 275.91352 68247.162 68247.162 -107.40496 -107.40496 Loop time of 103.859 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.850 hours/ns, 9.628 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103 | 103 | 103 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26117 | 0.26117 | 0.26117 | 0.0 | 0.25 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.55811 | 0.55811 | 0.55811 | 0.0 | 0.54 Other | | 0.03981 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13652 ave 13652 max 13652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81077e+06 ave 1.81077e+06 max 1.81077e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1810768 Ave neighs/atom = 452.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.871123914726, Press = 1.25846413250248 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11733.221 -11733.221 -11875.844 -11875.844 275.91352 275.91352 68247.162 68247.162 -107.40496 -107.40496 31000 -11732.38 -11732.38 -11874.274 -11874.274 274.50341 274.50341 68182.139 68182.139 954.13664 954.13664 Loop time of 88.9229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.972 ns/day, 24.701 hours/ns, 11.246 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.315 | 88.315 | 88.315 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2228 | 0.2228 | 0.2228 | 0.0 | 0.25 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.3532 | 0.3532 | 0.3532 | 0.0 | 0.40 Other | | 0.03222 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13651 ave 13651 max 13651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81264e+06 ave 1.81264e+06 max 1.81264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812644 Ave neighs/atom = 453.161 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.850523138763, Press = 0.89570357350816 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11732.38 -11732.38 -11874.274 -11874.274 274.50341 274.50341 68182.139 68182.139 954.13664 954.13664 32000 -11733.747 -11733.747 -11873.904 -11873.904 271.14277 271.14277 68179.471 68179.471 981.08244 981.08244 Loop time of 94.0918 on 1 procs for 1000 steps with 4000 atoms Performance: 0.918 ns/day, 26.137 hours/ns, 10.628 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.38 | 93.38 | 93.38 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21917 | 0.21917 | 0.21917 | 0.0 | 0.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.42396 | 0.42396 | 0.42396 | 0.0 | 0.45 Other | | 0.06873 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13657 ave 13657 max 13657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81383e+06 ave 1.81383e+06 max 1.81383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1813834 Ave neighs/atom = 453.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.82628681252, Press = 0.235742011370703 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11733.747 -11733.747 -11873.904 -11873.904 271.14277 271.14277 68179.471 68179.471 981.08244 981.08244 33000 -11729.327 -11729.327 -11872.499 -11872.499 276.97592 276.97592 68222.447 68222.447 462.08919 462.08919 Loop time of 95.8811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.634 hours/ns, 10.430 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.113 | 95.113 | 95.113 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31044 | 0.31044 | 0.31044 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42425 | 0.42425 | 0.42425 | 0.0 | 0.44 Other | | 0.03306 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13631 ave 13631 max 13631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81354e+06 ave 1.81354e+06 max 1.81354e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1813542 Ave neighs/atom = 453.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.805756454591, Press = -0.17691943649325 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11729.327 -11729.327 -11872.499 -11872.499 276.97592 276.97592 68222.447 68222.447 462.08919 462.08919 34000 -11733.654 -11733.654 -11873.899 -11873.899 271.31357 271.31357 68221.373 68221.373 348.10076 348.10076 Loop time of 92.874 on 1 procs for 1000 steps with 4000 atoms Performance: 0.930 ns/day, 25.798 hours/ns, 10.767 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.301 | 92.301 | 92.301 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20949 | 0.20949 | 0.20949 | 0.0 | 0.23 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.28819 | 0.28819 | 0.28819 | 0.0 | 0.31 Other | | 0.07528 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13685 ave 13685 max 13685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81256e+06 ave 1.81256e+06 max 1.81256e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812560 Ave neighs/atom = 453.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.774023676773, Press = -0.248309574503913 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11733.654 -11733.654 -11873.899 -11873.899 271.31357 271.31357 68221.373 68221.373 348.10076 348.10076 35000 -11729.732 -11729.732 -11868.142 -11868.142 267.76515 267.76515 68249.289 68249.289 210.42925 210.42925 Loop time of 88.2493 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.514 hours/ns, 11.332 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.52 | 87.52 | 87.52 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19521 | 0.19521 | 0.19521 | 0.0 | 0.22 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.49988 | 0.49988 | 0.49988 | 0.0 | 0.57 Other | | 0.03366 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13643 ave 13643 max 13643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81263e+06 ave 1.81263e+06 max 1.81263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812632 Ave neighs/atom = 453.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.730717956782, Press = -0.209658724461508 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11729.732 -11729.732 -11868.142 -11868.142 267.76515 267.76515 68249.289 68249.289 210.42925 210.42925 36000 -11734.167 -11734.167 -11873.997 -11873.997 270.51124 270.51124 68248.307 68248.307 -72.860487 -72.860487 Loop time of 89.2917 on 1 procs for 1000 steps with 4000 atoms Performance: 0.968 ns/day, 24.803 hours/ns, 11.199 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair2 | 89.202 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19862 | 0.19862 | 0.19862 | 0.0 | 0.22 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.33381 | 0.33381 | 0.33381 | 0.0 | 0.37 Other | | 0.06351 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13636 ave 13636 max 13636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81137e+06 ave 1.81137e+06 max 1.81137e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811374 Ave neighs/atom = 452.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.37768644842, Press = 0.746937783780687 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11712.876 -11712.876 -11862.859 -11862.859 290.15227 290.15227 68357.044 68357.044 -883.96401 -883.96401 37000 -11708.378 -11708.378 -11861.092 -11861.092 295.43651 295.43651 68264.354 68264.354 636.29647 636.29647 Loop time of 82.1774 on 1 procs for 1000 steps with 4000 atoms Performance: 1.051 ns/day, 22.827 hours/ns, 12.169 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.592 | 81.592 | 81.592 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17926 | 0.17926 | 0.17926 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.35544 | 0.35544 | 0.35544 | 0.0 | 0.43 Other | | 0.05106 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13556 ave 13556 max 13556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.80942e+06 ave 1.80942e+06 max 1.80942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1809416 Ave neighs/atom = 452.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.379348274572, Press = 1.644198286309 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11708.378 -11708.378 -11861.092 -11861.092 295.43651 295.43651 68264.354 68264.354 636.29647 636.29647 38000 -11715.539 -11715.539 -11863.857 -11863.857 286.93227 286.93227 68273.639 68273.639 251.53841 251.53841 Loop time of 102.659 on 1 procs for 1000 steps with 4000 atoms Performance: 0.842 ns/day, 28.516 hours/ns, 9.741 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.9 | 101.9 | 101.9 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24734 | 0.24734 | 0.24734 | 0.0 | 0.24 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.46133 | 0.46133 | 0.46133 | 0.0 | 0.45 Other | | 0.05175 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13676 ave 13676 max 13676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81125e+06 ave 1.81125e+06 max 1.81125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811252 Aveal # of neighbors = 1809844 Ave neighs/atom = 452.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.850706766666, Press = 0.389174929835203 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11733.949 -11733.949 -11873.061 -11873.061 269.12197 269.12197 68348.06 68348.06 -1501.3528 -1501.3528 39000 -11730.638 -11730.638 -11876.164 -11876.164 281.53031 281.53031 68297.998 68297.998 -832.43287 -832.43287 Loop time of 72.3958 on 1 procs for 1000 steps with 4000 atoms Performance: 1.193 ns/day, 20.110 hours/ns, 13.813 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.882 | 71.882 | 71.882 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17337 | 0.17337 | 0.17337 | 0.0 | 0.24 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.29805 | 0.29805 | 0.29805 | 0.0 | 0.41 Other | | 0.04195 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13539 ave 13539 max 13539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81005e+06 ave 1.81005e+06 max 1.81005e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1810050 Ave neighs/atom = 452.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.877690231732, Press = 0.435041556539788 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11730.638 -11730.638 -11876.164 -11876.164 281.53031 281.53031 68297.998 68297.998 -832.43287 -832.43287 40000 -11733.878 -11733.878 -11875.156 -11875.156 273.3131 273.3131 68282.477 68282.477 -601.03948 -601.03948 Loop time of 77.8747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.109 ns/day, 21.632 hours/ns, 12.841 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.32 | 77.32 | 77.32 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20068 | 0.20068 | 0.20068 | 0.0 | 0.26 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.32143 | 0.32143 | 0.32143 | 0.0 | 0.41 Other | | 0.03257 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13632 ave 13632 max 13632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8114e+06 ave 1.8114e+06 max 1.8114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811404 Ave neighs/atom = 452.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.909192491649, Press = 0.424727504809701 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11733.878 -11733.878 -11875.156 -11875.156 273.3131 273.3131 68282.477 68282.477 -601.03948 -601.03948 41000 -11731.297 -11731.297 -11874.686 -11874.686 277.39624 277.39624 68279.416 68279.416 -508.4573 -508.4573 Loop time of 77.9642 on 1 procs for 1000 steps with 4000 atoms Performance: 1.108 ns/day, 21.657 hours/ns, 12.826 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.253 | 77.253 | 77.253 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19773 | 0.19773 | 0.19773 | 0.0 | 0.25 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.44938 | 0.44938 | 0.44938 | 0.0 | 0.58 Other | | 0.06416 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13605 ave 13605 max 13605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8119e+06 ave 1.8119e+06 max 1.8119e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811904 Ave neighs/atom = 452.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.925343740557, Press = 1.0338814504073 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11731.297 -11731.297 -11874.686 -11874.686 277.39624 277.39624 68279.416 68279.416 -508.4573 -508.4573 42000 -11734.383 -11734.383 -11875.337 -11875.337 272.68378 272.68378 68223.47 68223.47 259.26667 259.26667 Loop time of 77.696 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.582 hours/ns, 12.871 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 | 77.159 | 77.159 | 77.159 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17908 | 0.17908 | 0.17908 | 0.0 | 0.23 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.32587 | 0.32587 | 0.32587 | 0.0 | 0.42 Other | | 0.03156 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13684 ave 13684 max 13684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81154e+06 ave 1.81154e+06 max 1.81154e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811544 Ave neighs/atom = 452.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.943783995934, Press = 1.07377728277397 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11734.383 -11734.383 -11875.337 -11875.337 272.68378 272.68378 68223.47 68223.47 259.26667 259.26667 43000 -11730.628 -11730.628 -11871.744 -11871.744 272.9996 272.9996 68174.456 68174.456 1203.9452 1203.9452 Loop time of 67.0772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.633 hours/ns, 14.908 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.531 | 66.531 | 66.531 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1708 | 0.1708 | 0.1708 | 0.0 | 0.25 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.33184 | 0.33184 | 0.33184 | 0.0 | 0.49 Other | | 0.04337 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13692 ave 13692 max 13692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81289e+06 ave 1.81289e+06 max 1.81289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812886 Ave neighs/atom = 453.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.980078148216, Press = 0.651683706502093 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11730.628 -11730.628 -11871.744 -11871.744 272.9996 272.9996 68174.456 68174.456 1203.9452 1203.9452 44000 -11735.477 -11735.477 -11876.054 -11876.054 271.95685 271.95685 68183.659 68183.659 824.50193 824.50193 Loop time of 70.7012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.222 ns/day, 19.639 hours/ns, 14.144 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.165 | 70.165 | 70.165 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14171 | 0.14171 | 0.14171 | 0.0 | 0.20 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31574 | 0.31574 | 0.31574 | 0.0 | 0.45 Other | | 0.07913 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13679 ave 13679 max 13679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81389e+06 ave 1.81389e+06 max 1.81389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1813886 Ave neighs/atom = 453.471 Neighbor list builds = 0 Dangerous builds = 0 68248.5379106081 LAMMPS calculation completed