LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.93554 4.93554 4.93554 Created orthogonal box = (0 0 0) to (49.3554 49.3554 49.3554) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000416994 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) Initial system volume: 120227.910676901 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 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) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8009.5842 -8009.5842 -8140.4403 -8140.4403 253.15 253.15 120227.91 120227.91 1162.5251 1162.5251 1000 -7863.0304 -7863.0304 -7994.589 -7994.589 254.50908 254.50908 121786.41 121786.41 636.73635 636.73635 Loop time of 59.0249 on 1 procs for 1000 steps with 4000 atoms Performance: 1.464 ns/day, 16.396 hours/ns, 16.942 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.534 | 58.534 | 58.534 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11482 | 0.11482 | 0.11482 | 0.0 | 0.19 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.31425 | 0.31425 | 0.31425 | 0.0 | 0.53 Other | | 0.06212 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 380 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) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7863.0304 -7863.0304 -7994.589 -7994.589 254.50908 254.50908 121786.41 121786.41 636.73635 636.73635 2000 -7886.4576 -7886.4576 -8011.0007 -8011.0007 240.93706 240.93706 121788 121788 1.7614565 1.7614565 Loop time of 56.3389 on 1 procs for 1000 steps with 4000 atoms Performance: 1.534 ns/day, 15.650 hours/ns, 17.750 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.878 | 55.878 | 55.878 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16511 | 0.16511 | 0.16511 | 0.0 | 0.29 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.27384 | 0.27384 | 0.27384 | 0.0 | 0.49 Other | | 0.0222 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50738e+06 ave 1.50738e+06 max 1.50738e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507382 Ave neighs/atom = 376.846 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) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7886.4576 -7886.4576 -8011.0007 -8011.0007 240.93706 240.93706 121788 121788 1.7614565 1.7614565 3000 -7871.3112 -7871.3112 -8007.1973 -8007.1973 262.88089 262.88089 121984.55 121984.55 -439.01277 -439.01277 Loop time of 55.0802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.569 ns/day, 15.300 hours/ns, 18.155 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 | 54.61 | 54.61 | 54.61 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084922 | 0.084922 | 0.084922 | 0.0 | 0.15 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.31349 | 0.31349 | 0.31349 | 0.0 | 0.57 Other | | 0.07227 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.5077e+06 ave 1.5077e+06 max 1.5077e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507698 Ave neighs/atom = 376.925 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) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7871.3112 -7871.3112 -8007.1973 -8007.1973 262.88089 262.88089 121984.55 121984.55 -439.01277 -439.01277 4000 -7876.9874 -7876.9874 -8005.3708 -8005.3708 248.36635 248.36635 121837.46 121837.46 82.24386 82.24386 Loop time of 52.3739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.650 ns/day, 14.548 hours/ns, 19.093 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.912 | 51.912 | 51.912 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12465 | 0.12465 | 0.12465 | 0.0 | 0.24 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.31583 | 0.31583 | 0.31583 | 0.0 | 0.60 Other | | 0.02173 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50645e+06 ave 1.50645e+06 max 1.50645e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506448 Ave neighs/atom = 376.612 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) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7876.9874 -7876.9874 -8005.3708 -8005.3708 248.36635 248.36635 121837.46 121837.46 82.24386 82.24386 5000 -7874.3005 -7874.3005 -8008.2034 -8008.2034 259.04426 259.04426 121860.35 121860.35 -52.378781 -52.378781 Loop time of 55.8542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.547 ns/day, 15.515 hours/ns, 17.904 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.435 | 55.435 | 55.435 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10441 | 0.10441 | 0.10441 | 0.0 | 0.19 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.29278 | 0.29278 | 0.29278 | 0.0 | 0.52 Other | | 0.0222 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50753e+06 ave 1.50753e+06 max 1.50753e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507530 Ave neighs/atom = 376.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 256.317878814907, Press = 43.4328852691207 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7874.3005 -7874.3005 -8008.2034 -8008.2034 259.04426 259.04426 121860.35 121860.35 -52.378781 -52.378781 6000 -7878.3325 -7878.3325 -8006.4594 -8006.4594 247.87007 247.87007 121845.7 121845.7 -13.340763 -13.340763 Loop time of 51.9581 on 1 procs for 1000 steps with 4000 atoms Performance: 1.663 ns/day, 14.433 hours/ns, 19.246 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.495 | 51.495 | 51.495 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14398 | 0.14398 | 0.14398 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29749 | 0.29749 | 0.29749 | 0.0 | 0.57 Other | | 0.02179 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50732e+06 ave 1.50732e+06 max 1.50732e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507320 Ave neighs/atom = 376.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.76023786877, Press = 12.9204143588608 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7878.3325 -7878.3325 -8006.4594 -8006.4594 247.87007 247.87007 121845.7 121845.7 -13.340763 -13.340763 7000 -7879.717 -7879.717 -8006.6651 -8006.6651 245.58968 245.58968 121940.84 121940.84 -352.97374 -352.97374 Loop time of 55.7773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.549 ns/day, 15.494 hours/ns, 17.928 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 | 55.311 | 55.311 | 55.311 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18463 | 0.18463 | 0.18463 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25848 | 0.25848 | 0.25848 | 0.0 | 0.46 Other | | 0.0 | 0.04229 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50504e+06 ave 1.50504e+06 max 1.50504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505042 Ave neighs/atom = 376.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.488651019507, Press = 2.42806881287082 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7814.6774 -7814.6774 -7974.8071 -7974.8071 309.7816 309.7816 122359.95 122359.95 -422.59698 -422.59698 8000 -7811.9419 -7811.9419 -7976.2789 -7976.2789 317.92111 317.92111 121927 121927 1051.1517 1051.1517 Loop time of 55.3473 on 1 procs for 1000 steps with 4000 atoms Performance: 1.561 ns/day, 15.374 hours/ns, 18.068 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.911 | 54.911 | 54.911 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095141 | 0.095141 | 0.095141 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29922 | 0.29922 | 0.29922 | 0.0 | 0.54 Other | | 0.04187 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50419e+06 ave 1.50419e+06 max 1.50419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504186 Ave neighs/atom = 376.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.235675548411, Press = -3.5187395794191 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7811.9419 -7811.9419 -7976.2789 -7976.2789 317.92111 317.92111 121927 121927 1051.1517 1051.1517 9000 -7813.476 -7813.476 -7974.0716 -7974.0716 310.68293 310.68293 122377.78 122377.78 -442.23307 -442.23307 Loop time of 53.3596 on 1 procs for 1000 steps with 4000 atoms Performance: 1.619 ns/day, 14.822 hours/ns, 18.741 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.898 | 52.898 | 52.898 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1056 | 0.1056 | 0.1056 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33379 | 0.33379 | 0.33379 | 0.0 | 0.63 Other | | 0.02205 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50651e+06 ave 1.50651e+06 max 1.50651e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506512 Ave neighs/atom = 376.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87394698443, Press = -4.62550204711154 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step Tot v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7875.8848 -7875.8848 -8005.3805 -8005.3805 250.51818 250.51818 121676.3 121676.3 635.38185 635.38185 10000 -7872.9029 -7872.9029 -8006.4402 -8006.4402 258.33701 258.33701 121868.74 121868.74 -31.997294 -31.997294 Loop time of 55.5195 on 1 procs for 1000 steps with 4000 atoms Performance: 1.556 ns/day, 15.422 hours/ns, 18.012 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.005 | 55.005 | 55.005 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12457 | 0.12457 | 0.12457 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30796 | 0.30796 | 0.30796 | 0.0 | 0.55 Other | | 0.08218 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50807e+06 ave 1.50807e+06 max 1.50807e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508072 Ave neighs/atom = 377.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.329379607374, Press = 4.65612349601453 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7872.9029 -7872.9029 -8006.4402 -8006.4402 258.33701 258.33701 121868.74 121868.74 -31.997294 -31.997294 11000 -7876.3089 -7876.3089 -8008.0217 -8008.0217 254.80738 254.80738 121933.74 121933.74 -318.46079 -318.46079 Loop time of 47.7865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.808 ns/day, 13.274 hours/ns, 20.926 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.422 | 47.422 | 47.422 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10441 | 0.10441 | 0.10441 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.21782 | 0.21782 | 0.21782 | 0.0 | 0.46 Other | | 0.04186 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50731e+06 ave 1.50731e+06 max 1.50731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507312 Ave neighs/atom = 376.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.478832292125, Press = -0.14023277797718 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7876.3089 -7876.3089 -8008.0217 -8008.0217 254.80738 254.80738 121933.74 121933.74 -318.46079 -318.46079 12000 -7872.6456 -7872.6456 -8003.4635 -8003.4635 253.07606 253.07606 121902.88 121902.88 -62.527301 -62.527301 Loop time of 48.1469 on 1 procs for 1000 steps with 4000 atoms Performance: 1.795 ns/day, 13.374 hours/ns, 20.770 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.6 | 47.6 | 47.6 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18484 | 0.18484 | 0.18484 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.30008 | 0.30008 | 0.30008 | 0.0 | 0.62 Other | | 0.06237 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50681e+06 ave 1.50681e+06 max 1.50681e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506810 Ave neighs/atom = 376.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.598824891339, Press = 0.249697612549253 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7872.6456 -7872.6456 -8003.4635 -8003.4635 253.07606 253.07606 121902.88 121902.88 -62.527301 -62.527301 13000 -7876.9279 -7876.9279 -8006.8556 -8006.8556 251.35399 251.35399 121800.71 121800.71 169.79351 169.79351 Loop time of 39.7775 on 1 procs for 1000 steps with 4000 atoms Performance: 2.172 ns/day, 11.049 hours/ns, 25.140 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.477 | 39.477 | 39.477 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084185 | 0.084185 | 0.084185 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19387 | 0.19387 | 0.19387 | 0.0 | 0.49 Other | | 0.02224 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50704e+06 ave 1.50704e+06 max 1.50704e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507036 Ave neighs/atom = 376.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.686805381439, Press = 0.572517693990845 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7876.9279 -7876.9279 -8006.8556 -8006.8556 251.35399 251.35399 121800.71 121800.71 169.79351 169.79351 14000 -7874.6724 -7874.6724 -8005.7209 -8005.7209 253.52221 253.52221 121851.08 121851.08 42.088759 42.088759 Loop time of 36.8219 on 1 procs for 1000 steps with 4000 atoms Performance: 2.346 ns/day, 10.228 hours/ns, 27.158 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.553 | 36.553 | 36.553 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077193 | 0.077193 | 0.077193 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16959 | 0.16959 | 0.16959 | 0.0 | 0.46 Other | | 0.02184 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50764e+06 ave 1.50764e+06 max 1.50764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507644 Ave neighs/atom = 376.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.652203755791, Press = -0.122291002479919 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7874.6724 -7874.6724 -8005.7209 -8005.7209 253.52221 253.52221 121851.08 121851.08 42.088759 42.088759 15000 -7877.2785 -7877.2785 -8006.2662 -8006.2662 249.53544 249.53544 121850.31 121850.31 2.597313 2.597313 Loop time of 37.1801 on 1 procs for 1000 steps with 4000 atoms Performance: 2.324 ns/day, 10.328 hours/ns, 26.896 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.836 | 36.836 | 36.836 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10455 | 0.10455 | 0.10455 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21738 | 0.21738 | 0.21738 | 0.0 | 0.58 Other | | 0.02197 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50747e+06 ave 1.50747e+06 max 1.50747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507474 Ave neighs/atom = 376.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.619641825024, Press = 1.35959673891825 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7877.2785 -7877.2785 -8006.2662 -8006.2662 249.53544 249.53544 121850.31 121850.31 2.597313 2.597313 16000 -7875.8644 -7875.8644 -8006.546 -8006.546 252.81246 252.81246 121988.48 121988.48 -462.96963 -462.96963 Loop time of 34.7887 on 1 procs for 1000 steps with 4000 atoms Performance: 2.484 ns/day, 9.664 hours/ns, 28.745 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.524 | 34.524 | 34.524 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084298 | 0.084298 | 0.084298 | 0.0 | 0.24 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15825 | 0.15825 | 0.15825 | 0.0 | 0.45 Other | | 0.02185 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50742e+06 ave 1.50742e+06 max 1.50742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507416 Ave neighs/atom = 376.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.596004461893, Press = -0.311030407023014 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7875.8644 -7875.8644 -8006.546 -8006.546 252.81246 252.81246 121988.48 121988.48 -462.96963 -462.96963 17000 -7877.3396 -7877.3396 -8005.7545 -8005.7545 248.4274 248.4274 121845.05 121845.05 26.658937 26.658937 Loop time of 30.839 on 1 procs for 1000 steps with 4000 atoms Performance: 2.802 ns/day, 8.566 hours/ns, 32.427 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.591 | 30.591 | 30.591 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065196 | 0.065196 | 0.065196 | 0.0 | 0.21 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.16008 | 0.16008 | 0.16008 | 0.0 | 0.52 Other | | 0.02221 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50663e+06 ave 1.50663e+06 max 1.50663e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506632 Ave neighs/atom = 376.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.546014601705, Press = -2.33383920328839 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7877.3396 -7877.3396 -8005.7545 -8005.7545 248.4274 248.4274 121845.05 121845.05 26.658937 26.658937 18000 -7878.2041 -7878.2041 -8006.3063 -8006.3063 247.82232 247.82232 121614.95 121614.95 801.67812 801.67812 Loop time of 31.1559 on 1 procs for 1000 steps with 4000 atoms Performance: 2.773 ns/day, 8.654 hours/ns, 32.097 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.904 | 30.904 | 30.904 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064591 | 0.064591 | 0.064591 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16466 | 0.16466 | 0.16466 | 0.0 | 0.53 Other | | 0.02218 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50733e+06 ave 1.50733e+06 max 1.50733e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507328 Ave neighs/atom = 376.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.514440230506, Press = 0.445661060580208 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7878.2041 -7878.2041 -8006.3063 -8006.3063 247.82232 247.82232 121614.95 121614.95 801.67812 801.67812 19000 -7871.3217 -7871.3217 -8004.8614 -8004.8614 258.34161 258.34161 121838.6 121838.6 137.8778 137.8778 Loop time of 33.259 on 1 procs for 1000 steps with 4000 atoms Performance: 2.598 ns/day, 9.239 hours/ns, 30.067 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.993 | 32.993 | 32.993 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06454 | 0.06454 | 0.06454 | 0.0 | 0.19 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17889 | 0.17889 | 0.17889 | 0.0 | 0.54 Other | | 0.02206 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50853e+06 ave 1.50853e+06 max 1.50853e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508534 Ave neighs/atom = 377.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.521026427514, Press = 0.754951634512226 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7871.3217 -7871.3217 -8004.8614 -8004.8614 258.34161 258.34161 121838.6 121838.6 137.8778 137.8778 20000 -7877.2075 -7877.2075 -8008.7251 -8008.7251 254.4297 254.4297 121969.9 121969.9 -466.62127 -466.62127 Loop time of 29.8368 on 1 procs for 1000 steps with 4000 atoms Performance: 2.896 ns/day, 8.288 hours/ns, 33.516 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 | 29.59 | 29.59 | 29.59 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064443 | 0.064443 | 0.064443 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15966 | 0.15966 | 0.15966 | 0.0 | 0.54 Other | | 0.02236 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50745e+06 ave 1.50745e+06 max 1.50745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507448 Ave neighs/atom = 376.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.492777157653, Press = -0.023297308850041 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7877.2075 -7877.2075 -8008.7251 -8008.7251 254.4297 254.4297 121969.9 121969.9 -466.62127 -466.62127 21000 -7879.5191 -7879.5191 -8007.2598 -8007.2598 247.1231 247.1231 121847.4 121847.4 -29.385739 -29.385739 Loop time of 29.8653 on 1 procs for 1000 steps with 4000 atoms Performance: 2.893 ns/day, 8.296 hours/ns, 33.484 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 | 29.62 | 29.62 | 29.62 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064282 | 0.064282 | 0.064282 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15879 | 0.15879 | 0.15879 | 0.0 | 0.53 Other | | 0.02188 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50693e+06 ave 1.50693e+06 max 1.50693e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506932 Ave neighs/atom = 376.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.442799758728, Press = -0.280374494295073 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7879.5191 -7879.5191 -8007.2598 -8007.2598 247.1231 247.1231 121847.4 121847.4 -29.385739 -29.385739 22000 -7873.8587 -7873.8587 -8005.2243 -8005.2243 254.13561 254.13561 121737.39 121737.39 454.69882 454.69882 Loop time of 29.8659 on 1 procs for 1000 steps with 4000 atoms Performance: 2.893 ns/day, 8.296 hours/ns, 33.483 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 | 29.621 | 29.621 | 29.621 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064731 | 0.064731 | 0.064731 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15855 | 0.15855 | 0.15855 | 0.0 | 0.53 Other | | 0.022 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50711e+06 ave 1.50711e+06 max 1.50711e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507110 Ave neighs/atom = 376.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.433468627181, Press = 1.01773483494992 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7873.8587 -7873.8587 -8005.2243 -8005.2243 254.13561 254.13561 121737.39 121737.39 454.69882 454.69882 23000 -7875.8078 -7875.8078 -8007.7032 -8007.7032 255.16053 255.16053 122025.25 122025.25 -619.15579 -619.15579 Loop time of 29.8749 on 1 procs for 1000 steps with 4000 atoms Performance: 2.892 ns/day, 8.299 hours/ns, 33.473 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 | 29.63 | 29.63 | 29.63 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064121 | 0.064121 | 0.064121 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15901 | 0.15901 | 0.15901 | 0.0 | 0.53 Other | | 0.02207 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50778e+06 ave 1.50778e+06 max 1.50778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507778 Ave neighs/atom = 376.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.464850485317, Press = 1.02528277046403 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7875.8078 -7875.8078 -8007.7032 -8007.7032 255.16053 255.16053 122025.25 122025.25 -619.15579 -619.15579 24000 -7875.0229 -7875.0229 -8008.72 -8008.72 258.64614 258.64614 121807.07 121807.07 116.48785 116.48785 Loop time of 29.9224 on 1 procs for 1000 steps with 4000 atoms Performance: 2.887 ns/day, 8.312 hours/ns, 33.420 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 | 29.677 | 29.677 | 29.677 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064203 | 0.064203 | 0.064203 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15901 | 0.15901 | 0.15901 | 0.0 | 0.53 Other | | 0.02192 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50631e+06 ave 1.50631e+06 max 1.50631e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506306 Ave neighs/atom = 376.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.447172479482, Press = -0.788839793384379 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7875.0229 -7875.0229 -8008.72 -8008.72 258.64614 258.64614 121807.07 121807.07 116.48785 116.48785 25000 -7873.0169 -7873.0169 -8002.9981 -8002.9981 251.45749 251.45749 121787.41 121787.41 334.40608 334.40608 Loop time of 29.8241 on 1 procs for 1000 steps with 4000 atoms Performance: 2.897 ns/day, 8.284 hours/ns, 33.530 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 | 29.579 | 29.579 | 29.579 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064698 | 0.064698 | 0.064698 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15856 | 0.15856 | 0.15856 | 0.0 | 0.53 Other | | 0.0219 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50742e+06 ave 1.50742e+06 max 1.50742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507420 Ave neighs/atom = 376.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.43920083224, Press = 0.513159252241108 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7873.0169 -7873.0169 -8002.9981 -8002.9981 251.45749 251.45749 121787.41 121787.41 334.40608 334.40608 26000 -7877.8505 -7877.8505 -8008.1804 -8008.1804 252.13214 252.13214 121888.42 121888.42 -184.33155 -184.33155 Loop time of 29.9303 on 1 procs for 1000 steps with 4000 atoms Performance: 2.887 ns/day, 8.314 hours/ns, 33.411 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 | 29.685 | 29.685 | 29.685 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064138 | 0.064138 | 0.064138 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1593 | 0.1593 | 0.1593 | 0.0 | 0.53 Other | | 0.02223 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50752e+06 ave 1.50752e+06 max 1.50752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507524 Ave neighs/atom = 376.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.431379889149, Press = 0.756241902834081 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7877.8505 -7877.8505 -8008.1804 -8008.1804 252.13214 252.13214 121888.42 121888.42 -184.33155 -184.33155 27000 -7876.512 -7876.512 -8007.2019 -8007.2019 252.82845 252.82845 122046.27 122046.27 -693.25542 -693.25542 Loop time of 29.8162 on 1 procs for 1000 steps with 4000 atoms Performance: 2.898 ns/day, 8.282 hours/ns, 33.539 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 | 29.571 | 29.571 | 29.571 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064485 | 0.064485 | 0.064485 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15929 | 0.15929 | 0.15929 | 0.0 | 0.53 Other | | 0.0219 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50718e+06 ave 1.50718e+06 max 1.50718e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507180 Ave neighs/atom = 376.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.413703012001, Press = -0.157770934268536 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7876.512 -7876.512 -8007.2019 -8007.2019 252.82845 252.82845 122046.27 122046.27 -693.25542 -693.25542 28000 -7873.9366 -7873.9366 -8005.9998 -8005.9998 255.48515 255.48515 121913.39 121913.39 -184.96317 -184.96317 Loop time of 28.8559 on 1 procs for 1000 steps with 4000 atoms Performance: 2.994 ns/day, 8.016 hours/ns, 34.655 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 | 28.616 | 28.616 | 28.616 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062594 | 0.062594 | 0.062594 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1557 | 0.1557 | 0.1557 | 0.0 | 0.54 Other | | 0.02142 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50627e+06 ave 1.50627e+06 max 1.50627e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506274 Ave neighs/atom = 376.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.375607223663, Press = -1.24272345963473 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7873.9366 -7873.9366 -8005.9998 -8005.9998 255.48515 255.48515 121913.39 121913.39 -184.96317 -184.96317 29000 -7871.7979 -7871.7979 -8003.5416 -8003.5416 254.86725 254.86725 121691.94 121691.94 660.52283 660.52283 Loop time of 28.8077 on 1 procs for 1000 steps with 4000 atoms Performance: 2.999 ns/day, 8.002 hours/ns, 34.713 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 | 28.567 | 28.567 | 28.567 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062627 | 0.062627 | 0.062627 | 0.0 | 0.22 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.15607 | 0.15607 | 0.15607 | 0.0 | 0.54 Other | | 0.02143 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50713e+06 ave 1.50713e+06 max 1.50713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507126 Ave neighs/atom = 376.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.387326130536, Press = 0.265103041002658 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7871.7979 -7871.7979 -8003.5416 -8003.5416 254.86725 254.86725 121691.94 121691.94 660.52283 660.52283 30000 -7881.1691 -7881.1691 -8011.8815 -8011.8815 252.87191 252.87191 121814.37 121814.37 -52.357543 -52.357543 Loop time of 28.8221 on 1 procs for 1000 steps with 4000 atoms Performance: 2.998 ns/day, 8.006 hours/ns, 34.696 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 | 28.583 | 28.583 | 28.583 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062207 | 0.062207 | 0.062207 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15584 | 0.15584 | 0.15584 | 0.0 | 0.54 Other | | 0.02128 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50812e+06 ave 1.50812e+06 max 1.50812e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508118 Ave neighs/atom = 377.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.352046093054, Press = 0.684043958364999 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7881.1691 -7881.1691 -8011.8815 -8011.8815 252.87191 252.87191 121814.37 121814.37 -52.357543 -52.357543 31000 -7873.9334 -7873.9334 -8004.6286 -8004.6286 252.83869 252.83869 121865.39 121865.39 14.386943 14.386943 Loop time of 28.9677 on 1 procs for 1000 steps with 4000 atoms Performance: 2.983 ns/day, 8.047 hours/ns, 34.521 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 | 28.728 | 28.728 | 28.728 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062691 | 0.062691 | 0.062691 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1555 | 0.1555 | 0.1555 | 0.0 | 0.54 Other | | 0.02116 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50761e+06 ave 1.50761e+06 max 1.50761e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507608 Ave neighs/atom = 376.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.337384316243, Press = 0.497985992847011 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7873.9334 -7873.9334 -8004.6286 -8004.6286 252.83869 252.83869 121865.39 121865.39 14.386943 14.386943 32000 -7876.9685 -7876.9685 -8006.1643 -8006.1643 249.93807 249.93807 121802.65 121802.65 167.76823 167.76823 Loop time of 28.8294 on 1 procs for 1000 steps with 4000 atoms Performance: 2.997 ns/day, 8.008 hours/ns, 34.687 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 | 28.589 | 28.589 | 28.589 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062747 | 0.062747 | 0.062747 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15621 | 0.15621 | 0.15621 | 0.0 | 0.54 Other | | 0.02142 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50699e+06 ave 1.50699e+06 max 1.50699e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506988 Ave neighs/atom = 376.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.301992106057, Press = 0.697814802190128 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7876.9685 -7876.9685 -8006.1643 -8006.1643 249.93807 249.93807 121802.65 121802.65 167.76823 167.76823 33000 -7876.753 -7876.753 -8006.4667 -8006.4667 250.93993 250.93993 122026.37 122026.37 -603.01623 -603.01623 Loop time of 28.7072 on 1 procs for 1000 steps with 4000 atoms Performance: 3.010 ns/day, 7.974 hours/ns, 34.834 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 | 28.469 | 28.469 | 28.469 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062396 | 0.062396 | 0.062396 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15474 | 0.15474 | 0.15474 | 0.0 | 0.54 Other | | 0.0211 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50744e+06 ave 1.50744e+06 max 1.50744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507438 Ave neighs/atom = 376.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.298878181919, Press = 0.557258581604343 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7876.753 -7876.753 -8006.4667 -8006.4667 250.93993 250.93993 122026.37 122026.37 -603.01623 -603.01623 34000 -7873.0585 -7873.0585 -8004.8215 -8004.8215 254.90448 254.90448 122007.61 122007.61 -467.3791 -467.3791 Loop time of 28.8762 on 1 procs for 1000 steps with 4000 atoms Performance: 2.992 ns/day, 8.021 hours/ns, 34.631 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 | 28.636 | 28.636 | 28.636 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06268 | 0.06268 | 0.06268 | 0.0 | 0.22 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.15542 | 0.15542 | 0.15542 | 0.0 | 0.54 Other | | 0.02153 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50633e+06 ave 1.50633e+06 max 1.50633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506330 Ave neighs/atom = 376.582 Neighbor list builds = 0 Dangerous builds = 0 121852.947154474 LAMMPS calculation completed