LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.43114 5.43114 5.43114 Created orthogonal box = (0 0 0) to (54.3114 54.3114 54.3114) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.0103028 secs Reading potential file ./SM_662785656123_000-files/b'Si_2.meam.spline' with DATE: 2012-02-01 Initial system volume: 160203.975152292 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 16 16 16 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.43 | 10.43 | 10.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36721.277 -36721.277 -37045.059 -37045.059 313.15 313.15 160203.98 160203.98 2158.728 2158.728 1000 -36356.038 -36356.038 -36692.324 -36692.324 325.24314 325.24314 159299.85 159299.85 292.20203 292.20203 Loop time of 256.505 on 1 procs for 1000 steps with 8000 atoms Performance: 0.337 ns/day, 71.251 hours/ns, 3.899 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.83 | 255.83 | 255.83 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1235 | 0.1235 | 0.1235 | 0.0 | 0.05 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.51097 | 0.51097 | 0.51097 | 0.0 | 0.20 Other | | 0.03864 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688000 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86 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) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36356.038 -36356.038 -36692.324 -36692.324 325.24314 325.24314 159299.85 159299.85 292.20203 292.20203 2000 -36394.78 -36394.78 -36710.427 -36710.427 305.28223 305.28223 159264.08 159264.08 789.05577 789.05577 Loop time of 266.342 on 1 procs for 1000 steps with 8000 atoms Performance: 0.324 ns/day, 73.984 hours/ns, 3.755 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.46 | 265.46 | 265.46 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08525 | 0.08525 | 0.08525 | 0.0 | 0.03 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.68213 | 0.68213 | 0.68213 | 0.0 | 0.26 Other | | 0.1197 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 86001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342020 ave 342020 max 342020 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684040 ave 684040 max 684040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684040 Ave neighs/atom = 85.505 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) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36352.596 -36352.596 -36687.419 -36687.419 323.8283 323.8283 159270.66 159270.66 373.20313 373.20313 3000 -36325.47 -36325.47 -36673.308 -36673.308 336.41556 336.41556 159127.16 159127.16 685.13717 685.13717 Loop time of 295.897 on 1 procs for 1000 steps with 8000 atoms Performance: 0.292 ns/day, 82.194 hours/ns, 3.380 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 294.93 | 294.93 | 294.93 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20986 | 0.20986 | 0.20986 | 0.0 | 0.07 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.69618 | 0.69618 | 0.69618 | 0.0 | 0.24 Other | | 0.06222 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342230 ave 342230 max 342230 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684460 ave 684460 max 684460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684460 Ave neighs/atom = 85.5575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36325.47 -36325.47 -36673.308 -36673.308 336.41556 336.41556 159127.16 159127.16 685.13717 685.13717 4000 -36344.8 -36344.8 -36685.895 -36685.895 329.89476 329.89476 159264.01 159264.01 -171.67002 -171.67002 Loop time of 278.961 on 1 procs for 1000 steps with 8000 atoms Performance: 0.310 ns/day, 77.489 hours/ns, 3.585 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.2 | 278.2 | 278.2 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11607 | 0.11607 | 0.11607 | 0.0 | 0.04 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.52538 | 0.52538 | 0.52538 | 0.0 | 0.19 Other | | 0.123 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342155 ave 342155 max 342155 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684310 ave 684310 max 684310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684310 Ave neighs/atom = 85.5387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36344.8 -36344.8 -36685.895 -36685.895 329.89476 329.89476 159264.01 159264.01 -171.67002 -171.67002 5000 -36334.223 36378.375 -36704.193 -36704.193 315.11881 315.11881 159288.43 159288.43 -58.633407 -58.633407 Loop time of 278.799 on 1 procs for 1000 steps with 8000 atoms Performance: 0.310 ns/day, 77.444 hours/ns, 3.587 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.97 | 277.97 | 277.97 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1786 | 0.1786 | 0.1786 | 0.0 | 0.06 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.56992 | 0.56992 | 0.56992 | 0.0 | 0.20 Other | | 0.08193 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342171 ave 342171 max 342171 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684342 ave 684342 max 684342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684342 Ave neighs/atom = 85.5427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 315.682658852293, Press = 22.1505086785978 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36378.375 -36378.375 -36704.193 -36704.193 315.11881 315.11881 159288.43 159288.43 -58.633407 -58.633407 6000 -36380.552 -36380.552 -36704.169 -36704.169 312.99036 312.99036 159320.16 159320.16 146.48157 146.48157 Loop time of 271.843 on 1 procs for 1000 steps with 8000 atoms Performance: 0.318 ns/day, 75.512 hours/ns, 3.679 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.98 | 270.98 | 270.98 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12801 | 0.12801 | 0.12801 | 0.0 | 0.05 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.61652 | 0.61652 | 0.61652 | 0.0 | 0.23 Other | | 0.1217 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342261 ave 342261 max 342261 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684522 ave 684522 max 684522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684522 Ave neighs/atom = 85.5653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876010557463, Press = 10.3358258017873 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36380.552 -36380.552 -36704.169 -36704.169 312.99036 312.99036 159320.16 159320.16 146.48157 146.48157 7000 -36381.912 -36381.912 -36703.526 -36703.526 311.05282 311.05282 159484.19 159484.19 -991.62478 -991.62478 Loop time of 244.249 on 1 procs for 1000 steps with 8000 atoms Performance: 0.354 ns/day, 67.847 hours/ns, 4.094 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.53 | 243.53 | 243.53 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06771 | 0.06771 | 0.06771 | 0.0 | 0.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.57583 | 0.57583 | 0.57583 | 0.0 | 0.24 Other | | 0.07172 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342396 ave 342396 max 342396 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684792 ave 684792 max 684792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684792 Ave neighs/atom = 85.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.181259942443, Press = -8.22259484476625 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36381.912 -36381.912 -36703.526 -36703.526 311.05282 311.05282 159484.19 159484.19 -991.62478 -991.62478 8000 -36377.888 -36377.888 -36705.905 -36705.905 317.24517 317.24517 159338.9 159338.9 -81.538609 -81.538609 Loop time of 221.188 on 1 procs for 1000 steps with 8000 atoms Performance: 0.391 ns/day, 61.441 hours/ns, 4.521 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.62 | 220.62 | 220.62 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10769 | 0.10769 | 0.10769 | 0.0 | 0.05 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.39597 | 0.39597 | 0.39597 | 0.0 | 0.18 Other | | 0.06194 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342158 ave 342158 max 342158 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684316 ave 684316 max 684316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684316 Ave neighs/atom = 85.5395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.069038254927, Press = 1.61457361577558 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36377.888 -36377.888 -36705.905 -36705.905 317.24517 317.24517 159338.9 159338.9 -81.538609 -81.538609 9000 -36382.646 -36382.646 -36707.279 -36707.279 313.97228 313.97228 159225.68 159225.68 417.48758 417.48758 Loop time of 207.875 on 1 procs for 1000 steps with 8000 atoms Performance: 0.416 ns/day, 57.743 hours/ns, 4.811 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.22 | 207.22 | 207.22 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086751 | 0.086751 | 0.086751 | 0.0 | 0.04 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.50436 | 0.50436 | 0.50436 | 0.0 | 0.24 Other | | 0.06092 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342353 ave 342353 max 342353 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684706 ave 684706 max 684706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684706 Ave neighs/atom = 85.5883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.153223643313, Press = 0.334253300266871 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36382.646 -36382.646 -36707.279 -36707.279 313.97228 313.97228 159225.68 159225.68 417.48758 417.48758 10000 -36377.984 -36377.984 -36706.257 -36706.257 317.49307 317.49307 159297.85 159297.85 163.84047 163.84047 Loop time of 215.257 on 1 procs for 1000 steps with 8000 atoms Performance: 0.401 ns/day, 59.794 hours/ns, 4.646 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 | 214.62 | 214.62 | 214.62 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086631 | 0.086631 | 0.086631 | 0.0 | 0.04 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.48561 | 0.48561 | 0.48561 | 0.0 | 0.23 Other | | 0.06153 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342419 ave 342419 max 342419 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684838 ave 684838 max 684838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684838 Ave neighs/atom = 85.6047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.113870352637, Press = -0.6567527919538 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36377.984 -36377.984 -36706.257 -36706.257 317.49307 317.49307 159297.85 159297.85 163.84047 163.84047 11000 -36385.528 -36385.528 -36704.868 -36704.868 308.85319 308.85319 159285.2 159285.2 113.96477 113.96477 Loop time of 249.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.346 ns/day, 69.336 hours/ns, 4.006 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.71 | 248.71 | 248.71 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14718 | 0.14718 | 0.14718 | 0.0 | 0.06 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.63553 | 0.63553 | 0.63553 | 0.0 | 0.25 Other | | 0.1175 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342313 ave 342313 max 342313 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684626 ave 684626 max 684626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684626 Ave neighs/atom = 85.5782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.139098488111, Press = -0.689245708840304 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36385.528 -36385.528 -36704.868 -36704.868 308.85319 308.85319 159285.2 159285.2 113.96477 113.96477 12000 -36378.368 -36378.368 -36702.622 -36702.622 313.60716 313.60716 159142.42 159142.42 765.71359 765.71359 Loop time of 259.741 on 1 procs for 1000 steps with 8000 atoms Performance: 0.333 ns/day, 72.150 hours/ns, 3.850 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.78 | 258.78 | 258.78 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10876 | 0.10876 | 0.10876 | 0.0 | 0.04 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.74608 | 0.74608 | 0.74608 | 0.0 | 0.29 Other | | 0.1017 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342236 ave 342236 max 342236 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684472 ave 684472 max 684472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684472 Ave neighs/atom = 85.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.211878109658, Press = -0.510879760727701 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36378.368 -36378.368 -36702.622 -36702.622 313.60716 313.60716 159142.42 159142.42 765.71359 765.71359 13000 -36375.229 -36375.229 -36700.021 -36700.021 314.12669 314.12669 159443.89 159443.89 -697.3244 -697.3244 Loop time of 242.217 on 1 procs for 1000 steps with 8000 atoms Performance: 0.357 ns/day, 67.282 hours/ns, 4.129 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.35 | 241.35 | 241.35 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12182 | 0.12182 | 0.12182 | 0.0 | 0.05 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.6982 | 0.6982 | 0.6982 | 0.0 | 0.29 Other | | 0.04357 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342321 ave 342321 max 342321 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684642 ave 684642 max 684642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684642 Ave neighs/atom = 85.5803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.266239059523, Press = 1.08469728846395 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36375.229 -36375.229 -36700.021 -36700.021 314.12669 314.12669 159443.89 159443.89 -697.3244 -697.3244 14000 -36380.018 -36380.018 -36703.457 -36703.457 312.8177 312.8177 159366.65 159366.65 -139.02105 -139.02105 Loop time of 217.477 on 1 procs for 1000 steps with 8000 atoms Performance: 0.397 ns/day, 60.410 hours/ns, 4.598 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.82 | 216.82 | 216.82 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10492 | 0.10492 | 0.10492 | 0.0 | 0.05 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.50927 | 0.50927 | 0.50927 | 0.0 | 0.23 Other | | 0.04245 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342202 ave 342202 max 342202 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684404 ave 684404 max 684404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684404 Ave neighs/atom = 85.5505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.442184840246, Press = -1.61003772159382 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36380.018 -36380.018 -36703.457 -36703.457 312.8177 312.8177 159366.65 159366.65 -139.02105 -139.02105 15000 -36373.569 -36373.569 -36703.386 -36703.386 318.98698 318.98698 159250.49 159250.49 586.96361 586.96361 Loop time of 255.247 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 70.902 hours/ns, 3.918 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.46 | 254.46 | 254.46 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14153 | 0.14153 | 0.14153 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.57565 | 0.57565 | 0.57565 | 0.0 | 0.23 Other | | 0.0689 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342345 ave 342345 max 342345 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684690 ave 684690 max 684690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684690 Ave neighs/atom = 85.5863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.455511995569, Press = 1.58016171498061 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36373.569 -36373.569 -36703.386 -36703.386 318.98698 318.98698 159250.49 159250.49 586.96361 586.96361 16000 -36380.81 -36380.81 -36701.353 -36701.353 310.01749 310.01749 159388.69 159388.69 -624.64551 -624.64551 Loop time of 252.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.342 ns/day, 70.078 hours/ns, 3.964 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.53 | 251.53 | 251.53 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12224 | 0.12224 | 0.12224 | 0.0 | 0.05 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.54477 | 0.54477 | 0.54477 | 0.0 | 0.22 Other | | 0.07827 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342364 ave 342364 max 342364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684728 ave 684728 max 684728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684728 Ave neighs/atom = 85.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.445166523838, Press = 0.0940830625907413 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36380.81 -36380.81 -36701.353 -36701.353 310.01749 310.01749 159388.69 159388.69 -624.64551 -624.64551 17000 -36379.914 -36379.914 -36704.481 -36704.481 313.90965 313.90965 159392.39 159392.39 -614.84609 -614.84609 Loop time of 251.721 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.922 hours/ns, 3.973 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.96 | 250.96 | 250.96 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12165 | 0.12165 | 0.12165 | 0.0 | 0.05 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.58365 | 0.58365 | 0.58365 | 0.0 | 0.23 Other | | 0.05782 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342166 ave 342166 max 342166 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684332 ave 684332 max 684332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684332 Ave neighs/atom = 85.5415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382245826411, Press = -0.860936417500891 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36379.914 -36379.914 -36704.481 -36704.481 313.90965 313.90965 159392.39 159392.39 -614.84609 -614.84609 18000 -36384.121 -36384.121 -36709.251 -36709.251 314.4539 314.4539 159160.17 159160.17 798.7968 798.7968 Loop time of 276.563 on 1 procs for 1000 steps with 8000 atoms Performance: 0.312 ns/day, 76.823 hours/ns, 3.616 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.75 | 275.75 | 275.75 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12146 | 0.12146 | 0.12146 | 0.0 | 0.04 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.63474 | 0.63474 | 0.63474 | 0.0 | 0.23 Other | | 0.05795 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342237 ave 342237 max 342237 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684474 ave 684474 max 684474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684474 Ave neighs/atom = 85.5593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.242810154783, Press = -0.782905068907035 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36384.121 -36384.121 -36709.251 -36709.251 314.4539 314.4539 159160.17 159160.17 798.7968 798.7968 19000 -36380.859 -36380.859 -36700.316 -36700.316 308.96708 308.96708 159294.32 159294.32 -56.577243 -56.577243 Loop time of 278.589 on 1 procs for 1000 steps with 8000 atoms Performance: 0.310 ns/day, 77.386 hours/ns, 3.590 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.75 | 277.75 | 277.75 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15411 | 0.15411 | 0.15411 | 0.0 | 0.06 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.60564 | 0.60564 | 0.60564 | 0.0 | 0.22 Other | | 0.07773 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342333 ave 342333 max 342333 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684666 ave 684666 max 684666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684666 Ave neighs/atom = 85.5833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.218142540124, Press = 0.910267398074112 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36380.859 -36380.859 -36700.316 -36700.316 308.96708 308.96708 159294.32 159294.32 -56.577243 -56.577243 20000 -36383.219 -36383.219 -36705.926 -36705.926 312.1102 312.1102 159388.8 159388.8 -409.07017 -409.07017 Loop time of 254.394 on 1 procs for 1000 steps with 8000 atoms Performance: 0.340 ns/day, 70.665 hours/ns, 3.931 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.49 | 253.49 | 253.49 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15244 | 0.15244 | 0.15244 | 0.0 | 0.06 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.69114 | 0.69114 | 0.69114 | 0.0 | 0.27 Other | | 0.05828 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342253 ave 342253 max 342253 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684506 ave 684506 max 684506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684506 Ave neighs/atom = 85.5632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.122156611468, Press = -1.03755686377807 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36383.219 -36383.219 -36705.926 -36705.926 312.1102 312.1102 159388.8 159388.8 -409.07017 -409.07017 21000 -36379.21 -36379.21 -36705.9 -36705.9 315.9621 315.9621 159197.2 159197.2 481.1977 481.1977 Loop time of 239.671 on 1 procs for 1000 steps with 8000 atoms Performance: 0.360 ns/day, 66.575 hours/ns, 4.172 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.07 | 239.07 | 239.07 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082461 | 0.082461 | 0.082461 | 0.0 | 0.03 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.46321 | 0.46321 | 0.46321 | 0.0 | 0.19 Other | | 0.05816 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342232 ave 342232 max 342232 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684464 ave 684464 max 684464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684464 Ave neighs/atom = 85.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.123339410088, Press = -0.458828506509268 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36379.21 -36379.21 -36705.9 -36705.9 315.9621 315.9621 159197.2 159197.2 481.1977 481.1977 22000 -36385.229 -36385.229 -36705.072 -36705.072 309.34031 309.34031 159363.56 159363.56 -404.88641 -404.88641 Loop time of 220.487 on 1 procs for 1000 steps with 8000 atoms Performance: 0.392 ns/day, 61.246 hours/ns, 4.535 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.73 | 219.73 | 219.73 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16398 | 0.16398 | 0.16398 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.55466 | 0.55466 | 0.55466 | 0.0 | 0.25 Other | | 0.03977 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342196 ave 342196 max 342196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684392 ave 684392 max 684392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684392 Ave neighs/atom = 85.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.090969568689, Press = 0.935996355095985 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36385.229 -36385.229 -36705.072 -36705.072 309.34031 309.34031 159363.56 159363.56 -404.88641 -404.88641 23000 -36378.197 -36378.197 -36702.534 -36702.534 313.68607 313.68607 159282.41 159282.41 1.5837224 1.5837224 Loop time of 198.727 on 1 procs for 1000 steps with 8000 atoms Performance: 0.435 ns/day, 55.202 hours/ns, 5.032 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.01 | 198.01 | 198.01 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12483 | 0.12483 | 0.12483 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53143 | 0.53143 | 0.53143 | 0.0 | 0.27 Other | | 0.0606 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342209 ave 342209 max 342209 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684418 ave 684418 max 684418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684418 Ave neighs/atom = 85.5523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.094261444506, Press = -1.02925034074972 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36378.197 -36378.197 -36702.534 -36702.534 313.68607 313.68607 159282.41 159282.41 1.5837224 1.5837224 24000 -36376.338 -36376.338 -36703.418 -36703.418 316.33943 316.33943 159341.39 159341.39 -144.77936 -144.77936 Loop time of 193.35 on 1 procs for 1000 steps with 8000 atoms Performance: 0.447 ns/day, 53.708 hours/ns, 5.172 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg tme |%varavg| %total --------------------------------------------------------------- Pair | 193 | 193 | 193 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1254 | 0.1254 | 0.1254 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.48769 | 0.48769 | 0.48769 | 0.0 | 0.25 Other | | 0.0814 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343073 ave 343073 max 343073 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686146 ave 686146 max 686146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686146 Ave neighs/atom = 85.7682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.3985881811, Press = 0.908078521176312 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36510.178 -36510.178 -36772.723 -36772.723 253.92381 253.92381 159482.23 159482.23 159.82939 159.82939 25000 -36515.908 -36515.908 -36773.044 -36773.044 248.69266 248.69266 159678.32 159678.32 -1034.918 -1034.918 Loop time of 208.662 on 1 procs for 1000 steps with 8000 atoms Performance: 0.414 ns/day, 57.962 hours/ns, 4.792 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.01 | 208.01 | 208.01 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084324 | 0.084324 | 0.084324 | 0.0 | 0.04 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.50462 | 0.50462 | 0.50462 | 0.0 | 0.24 Other | | 0.05979 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343045 ave 343045 max 343045 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686090 ave 686090 max 686090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686090 Ave neighs/atom = 85.7613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.360311071777, Press = 0.0268927930724251 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36515.908 -36515.908 -36773.044 -36773.044 248.69266 248.69266 159678.32 159678.32 -1034.918 -1034.918 26000 -36507.629 -36507.629 -36768.328 -36768.328 252.13804 252.13804 159632.53 159632.53 -754.57334 -754.57334 Loop time of 259.075 on 1 procs for 1000 steps with 8000 atoms Performance: 0.333 ns/day, 71.965 hours/ns, 3.860 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.12 | 258.12 | 258.12 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18297 | 0.18297 | 0.18297 | 0.0 | 0.07 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.65985 | 0.65985 | 0.65985 | 0.0 | 0.25 Other | | 0.1161 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342940 ave 342940 max 342940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685880 ave 685880 max 685880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685880 Ave neighs/atom = 85.735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.31605010263, Press = 0.643053533025342 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36507.629 -36507.629 -36768.328 -36768.328 252.13804 252.13804 159632.53 159632.53 -754.57334 -754.57334 27000 -36503.398 -36503.398 -36768.084 -36768.084 255.99496 255.99496 159629.62 159629.62 -646.25272 -646.25272 Loop time of 272.468 on 1 procs for 1000 steps with 8000 atoms Performance: 0.317 ns/day, 75.686 hours/ns, 3.670 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.49 | 271.49 | 271.49 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2005 | 0.2005 | 0.2005 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.64694 | 0.64694 | 0.64694 | 0.0 | 0.24 Other | | 0.1262 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342955 ave 342955 max 342955 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685910 ave 685910 max 685910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685910 Ave neighs/atom = 85.7387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.303745865427, Press = 0.641174242371252 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36503.398 -36503.398 -36768.084 -36768.084 255.99496 255.99496 159629.62 159629.62 -646.25272 -646.25272 28000 -36512.084 -36512.084 -36771.065 -36771.065 250.47681 250.47681 159541.37 159541.37 -261.76664 -261.76664 Loop time of 244.772 on 1 procs for 1000 steps with 8000 atoms Performance: 0.353 ns/day, 67.992 hours/ns, 4.085 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.21 | 244.21 | 244.21 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062156 | 0.062156 | 0.062156 | 0.0 | 0.03 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.44128 | 0.44128 | 0.44128 | 0.0 | 0.18 Other | | 0.05894 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342972 ave 342972 max 342972 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685944 ave 685944 max 685944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685944 Ave neighs/atom = 85.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.327000407912, Press = 1.01916203689021 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36512.084 -36512.084 -36771.065 -36771.065 250.47681 250.47681 159541.37 159541.37 -261.76664 -261.76664 29000 -36504.54 -36504.54 -36769.012 -36769.012 255.78784 255.78784 159548.81 159548.81 -178.31588 -178.31588 Loop time of 247.372 on 1 procs for 1000 steps with 8000 atoms Performance: 0.349 ns/day, 68.714 hours/ns, 4.042 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.5 | 246.5 | 246.5 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22298 | 0.22298 | 0.22298 | 0.0 | 0.09 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.58843 | 0.58843 | 0.58843 | 0.0 | 0.24 Other | | 0.05758 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342957 ave 342957 max 342957 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685914 ave 685914 max 685914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685914 Ave neighs/atom = 85.7392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.364016502681, Press = 0.591320554038943 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36504.54 -36504.54 -36769.012 -36769.012 255.78784 255.78784 159548.81 159548.81 -178.31588 -178.31588 30000 -36511.692 -36511.692 -36770.596 -36770.596 250.40253 250.40253 159455.23 159455.23 237.78311 237.78311 Loop time of 264.427 on 1 procs for 1000 steps with 8000 atoms Performance: 0.327 ns/day, 73.452 hours/ns, 3.782 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.59 | 263.59 | 263.59 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081186 | 0.081186 | 0.081186 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.71635 | 0.71635 | 0.71635 | 0.0 | 0.27 Other | | 0.03727 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342983 ave 342983 max 342983 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685966 ave 685966 max 685966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685966 Ave neighs/atom = 85.7458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.381799307634, Press = 0.982416477137119 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36511.692 -36511.692 -36770.596 -36770.596 250.40253 250.40253 159455.23 159455.23 237.78311 237.78311 31000 -36516.183 -36516.183 -36774.127 -36774.127 249.47327 249.47327 159499.51 159499.51 251.17206 251.17206 Loop time of 247.044 on 1 procs for 1000 steps with 8000 atoms Performance: 0.350 ns/day, 68.623 hours/ns, 4.048 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.27 | 246.27 | 246.27 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.61846 | 0.61846 | 0.61846 | 0.0 | 0.25 Other | | 0.03824 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342989 ave 342989 max 342989 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685978 ave 685978 max 685978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685978 Ave neighs/atom = 85.7472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.376898715317, Press = 1.36486191928994 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36516.183 -36516.183 -36774.127 -36774.127 249.47327 249.47327 159499.51 159499.51 251.17206 251.17206 32000 -36508.806 -36508.806 -36769.899 -36769.899 252.51998 252.51998 159388.79 159388.79 607.33463 607.33463 Loop time of 229.151 on 1 procs for 1000 steps with 8000 atoms Performance: 0.377 ns/day, 63.653 hours/ns, 4.364 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.47 | 228.47 | 228.47 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10475 | 0.10475 | 0.10475 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.54045 | 0.54045 | 0.54045 | 0.0 | 0.24 Other | | 0.03792 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343012 ave 343012 max 343012 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686024 ave 686024 max 686024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686024 Ave neighs/atom = 85.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.324457595698, Press = 1.39506116580159 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36508.806 -36508.806 -36769.899 -36769.899 252.51998 252.51998 159388.79 159388.79 607.33463 607.33463 33000 -36518.422 -36518.422 -36774.961 -36774.961 248.11526 248.11526 159416.27 159416.27 586.62812 586.62812 Loop time of 236.203 on 1 procs for 1000 steps with 8000 atoms Performance: 0.366 ns/day, 65.612 hours/ns, 4.234 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.41 | 235.41 | 235.41 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082255 | 0.082255 | 0.082255 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.62689 | 0.62689 | 0.62689 | 0.0 | 0.27 Other | | 0.08863 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343059 ave 343059 max 343059 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686118 ave 686118 max 686118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686118 Ave neighs/atom = 85.7648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.295911142257, Press = 1.25612575991911 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36518.422 -36518.422 -36774.961 -36774.961 248.11526 248.11526 159416.27 159416.27 586.62812 586.62812 34000 -36506.201 -36506.201 -36768.667 -36768.667 253.84765 253.84765 159466.66 159466.66 2.4429485 2.4429485 Loop time of 267.776 on 1 procs for 1000 steps with 8000 atoms Performance: 0.323 ns/day, 74.382 hours/ns, 3.734 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 | 266.92 | 266.92 | 266.92 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16048 | 0.16048 | 0.16048 | 0.0 | 0.06 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.57564 | 0.57564 | 0.57564 | 0.0 | 0.21 Other | | 0.1181 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343058 ave 343058 max 343058 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686116 ave 686116 max 686116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686116 Ave neighs/atom = 85.7645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.267643172833, Press = 0.870530865712107 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36506.201 -36506.201 -36768.667 -36768.667 253.84765 253.84765 159466.66 159466.66 2.4429485 2.4429485 35000 -36511.677 -36511.677 -36773.982 -36773.982 253.69179 253.69179 159467.1 159467.1 236.49635 236.49635 Loop time of 282.058 on 1 procs for 1000 steps with 8000 atoms Performance: 0.306 ns/day, 78.350 hours/ns, 3.545 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.17 | 281.17 | 281.17 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10165 | 0.10165 | 0.10165 | 0.0 | 0.04 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.6927 | 0.6927 | 0.6927 | 0.0 | 0.25 Other | | 0.0974 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342991 ave 342991 max 342991 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685982 ave 685982 max 685982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685982 Ave neighs/atom = 85.7477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.273567846379, Press = 0.657286925868962 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36511.677 -36511.677 -36773.982 -36773.982 253.69179 253.69179 159467.1 159467.1 236.49635 236.49635 36000 -36509.421 -36509.421 -36771.105 -36771.105 253.09171 253.09171 159516.22 159516.22 15.968569 15.968569 Loop time of 280.076 on 1 procs for 1000 steps with 8000 atoms Performance: 0.308 ns/day, 77.799 hours/ns, 3.570 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.18 | 279.18 | 279.18 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1009 | 0.1009 | 0.1009 | 0.0 | 0.04 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.71691 | 0.71691 | 0.71691 | 0.0 | 0.26 Other | | 0.07696 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343032 ave 343032 max 343032 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686064 ave 686064 max 686064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686064 Ave neighs/atom = 85.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.303844579239, Press = 0.708899500025041 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36509.421 -36509.421 -36771.105 -36771.105 253.09171 253.09171 159516.22 159516.22 15.968569 15.968569 37000 -36512.039 -36512.039 -36774.869 -36774.869 254.19908 254.19908 159499.06 159499.06 88.855841 88.855841 Loop time of 237.504 on 1 procs for 1000 steps with 8000 atoms Performance: 0.364 ns/day, 65.973 hours/ns, 4.210 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.79 | 236.79 | 236.79 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1017 | 0.1017 | 0.1017 | 0.0 | 0.04 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.53894 | 0.53894 | 0.53894 | 0.0 | 0.23 Other | | 0.07697 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343043 ave 343043 max 343043 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686086 ave 686086 max 686086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686086 Ave neighs/atom = 85.7608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.318079178863, Press = 0.439281543751091 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36512.039 -36512.039 -36774.869 -36774.869 254.19908 254.19908 159499.06 159499.06 88.855841 88.855841 38000 -36511.108 -36511.108 -36774.531 -36774.531 254.77324 254.77324 159479.02 159479.02 259.65971 259.65971 Loop time of 255.465 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 70.962 hours/ns, 3.914 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.57 | 254.57 | 254.57 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091821 | 0.091821 | 0.091821 | 0.0 | 0.04 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.70679 | 0.70679 | 0.70679 | 0.0 | 0.28 Other | | 0.09939 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343059 ave 343059 max 343059 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686118 ave 686118 max 686118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686118 Ave neighs/atom = 85.7648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.3283025843, Press = 0.421068273972489 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36511.108 -36511.108 -36774.531 -36774.531 254.77324 254.77324 159479.02 159479.02 259.65971 259.65971 39000 -36506.387 -36506.387 -36766.913 -36766.913 251.97186 251.97186 159402.22 159402.22 483.32242 483.32242 Loop time of 219.112 on 1 procs for 1000 steps with 8000 atoms Performance: 0.394 ns/day, 60.864 hours/ns, 4.564 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.5 | 218.5 | 218.5 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092982 | 0.092982 | 0.092982 | 0.0 | 0.04 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.45951 | 0.45951 | 0.45951 | 0.0 | 0.21 Other | | 0.05831 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343045 ave 343045 max 343045 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686090 ave 686090 max 686090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686090 Ave neighs/atom = 85.7613 Neighbor list builds = 0 Dangerous builds = 0 159510.606273977 LAMMPS calculation completed