LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 27848.1295338222 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10534.588 -10534.588 -10600 -10600 253.15 253.15 27848.13 27848.13 2508.8592 2508.8592 1000 -10464.44 -10464.44 -10534.802 -10534.802 272.30881 272.30881 27998.192 27998.192 656.46536 656.46536 Loop time of 61.2307 on 1 procs for 1000 steps with 2000 atoms Performance: 1.411 ns/day, 17.009 hours/ns, 16.332 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.063 | 61.063 | 61.063 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031219 | 0.031219 | 0.031219 | 0.0 | 0.05 Output | 5.68e-05 | 5.68e-05 | 5.68e-05 | 0.0 | 0.00 Modify | 0.1242 | 0.1242 | 0.1242 | 0.0 | 0.20 Other | | 0.01204 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10464.44 -10464.44 -10534.802 -10534.802 272.30881 272.30881 27998.192 27998.192 656.46536 656.46536 2000 -10466.63 -10466.63 -10535.154 -10535.154 265.19708 265.19708 28035.095 28035.095 -1280.855 -1280.855 Loop time of 50.0488 on 1 procs for 1000 steps with 2000 atoms Performance: 1.726 ns/day, 13.902 hours/ns, 19.981 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.903 | 49.903 | 49.903 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028008 | 0.028008 | 0.028008 | 0.0 | 0.06 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.10527 | 0.10527 | 0.10527 | 0.0 | 0.21 Other | | 0.01212 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197720.0 ave 197720 max 197720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197720 Ave neighs/atom = 98.860000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10424.62 -10424.62 -10506.748 -10506.748 317.84249 317.84249 28034.466 28034.466 2071.0466 2071.0466 3000 -10422.723 -10422.723 -10508.993 -10508.993 333.87304 333.87304 28057.55 28057.55 510.32615 510.32615 Loop time of 48.7287 on 1 procs for 1000 steps with 2000 atoms Performance: 1.773 ns/day, 13.536 hours/ns, 20.522 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.581 | 48.581 | 48.581 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027868 | 0.027868 | 0.027868 | 0.0 | 0.06 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.10794 | 0.10794 | 0.10794 | 0.0 | 0.22 Other | | 0.01192 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197312.0 ave 197312 max 197312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197312 Ave neighs/atom = 98.656000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10422.723 -10422.723 -10508.993 -10508.993 333.87304 333.87304 28057.55 28057.55 510.32615 510.32615 4000 -10422.385 -10422.385 -10511.355 -10511.355 344.32423 344.32423 28061.18 28061.18 850.00142 850.00142 Loop time of 47.8007 on 1 procs for 1000 steps with 2000 atoms Performance: 1.808 ns/day, 13.278 hours/ns, 20.920 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.654 | 47.654 | 47.654 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028375 | 0.028375 | 0.028375 | 0.0 | 0.06 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.10694 | 0.10694 | 0.10694 | 0.0 | 0.22 Other | | 0.01183 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196710.0 ave 196710 max 196710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196710 Ave neighs/atom = 98.355000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10422.385 -10422.385 -10511.355 -10511.355 344.32398 254.12398 28025.332 28025.332 -650.60786 -650.60786 5000 -10466.717 -10466.717 -10528.967 -10528.967 240.91713 240.91713 27989.646 27989.646 1456.519 1456.519 Loop time of 70.0778 on 1 procs for 1000 steps with 2000 atoms Performance: 1.233 ns/day, 19.466 hours/ns, 14.270 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.945 | 69.945 | 69.945 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028333 | 0.028333 | 0.028333 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.092966 | 0.092966 | 0.092966 | 0.0 | 0.13 Other | | 0.01174 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198812.0 ave 198812 max 198812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198812 Ave neighs/atom = 99.406000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.962016772371, Press = 98.2269068078424 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10466.717 -10466.717 -10528.967 -10528.967 240.91713 240.91713 27989.646 27989.646 1456.519 1456.519 6000 -10464.945 -10464.945 -10531.174 -10531.174 256.31209 256.31209 27984.671 27984.671 1492.6204 1492.6204 Loop time of 85.6816 on 1 procs for 1000 steps with 2000 atoms Performance: 1.008 ns/day, 23.800 hours/ns, 11.671 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.501 | 85.501 | 85.501 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036632 | 0.036632 | 0.036632 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.11212 | 0.11212 | 0.11212 | 0.0 | 0.13 Other | | 0.03164 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199420.0 ave 199420 max 199420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199420 Ave neighs/atom = 99.710000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.913387012393, Press = -27.2417518415671 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10464.945 -10464.945 -10531.174 -10531.174 256.31209 256.31209 27984.671 27984.671 1492.6204 1492.6204 7000 -10466.922 -10466.922 -10532.012 -10532.012 251.90783 251.90783 28015.579 28015.579 -233.13108 -233.13108 Loop time of 83.0162 on 1 procs for 1000 steps with 2000 atoms Performance: 1.041 ns/day, 23.060 hours/ns, 12.046 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 | 82.744 | 82.744 | 82.744 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047285 | 0.047285 | 0.047285 | 0.0 | 0.06 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.21304 | 0.21304 | 0.21304 | 0.0 | 0.26 Other | | 0.01175 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199746.0 ave 199746 max 199746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199746 Ave neighs/atom = 99.873000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.864335696206, Press = -36.6132242021542 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10466.922 -10466.922 -10532.012 -10532.012 251.90783 251.90783 28015.579 28015.579 -233.13108 -233.13108 8000 -10464.972 -10464.972 -10532.807 -10532.807 262.52701 262.52701 28076.321 28076.321 -3411.4896 -3411.4896 Loop time of 81.9046 on 1 procs for 1000 steps with 2000 atoms Performance: 1.055 ns/day, 22.751 hours/ns, 12.209 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 | 81.742 | 81.742 | 81.742 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026247 | 0.026247 | 0.026247 | 0.0 | 0.03 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.11085 | 0.11085 | 0.11085 | 0.0 | 0.14 Other | | 0.02536 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199184.0 ave 199184 max 199184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199184 Ave neighs/atom = 99.592000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.144012805307, Press = -13.5638027192294 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10464.972 -10464.972 -10532.807 -10532.807 262.52701 262.52701 28076.321 28076.321 -3411.4896 -3411.4896 9000 -10465.883 -10465.883 -10532.364 -10532.364 257.28729 257.28729 28037.023 28037.023 -1259.7211 -1259.7211 Loop time of 80.2833 on 1 procs for 1000 steps with 2000 atoms Performance: 1.076 ns/day, 22.301 hours/ns, 12.456 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.045 | 80.045 | 80.045 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03727 | 0.03727 | 0.03727 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.18975 | 0.18975 | 0.18975 | 0.0 | 0.24 Other | | 0.01142 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196368.0 ave 196368 max 196368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196368 Ave neighs/atom = 98.184000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.218479937577, Press = -2.70822271270138 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10422.396 -10422.396 -10508.623 -10508.623 333.70877 333.70877 28089.308 28089.308 -956.0607 -956.0607 10000 -10422.839 -10422.839 -10508.952 -10508.952 333.26576 333.26576 28074.396 28074.396 -13.243908 -13.243908 Loop time of 85.7245 on 1 procs for 1000 steps with 2000 atoms Performance: 1.008 ns/day, 23.812 hours/ns, 11.665 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.443 | 85.443 | 85.443 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066902 | 0.066902 | 0.066902 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.20301 | 0.20301 | 0.20301 | 0.0 | 0.24 Other | | 0.01148 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196154.0 ave 196154 max 196154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196154 Ave neighs/atom = 98.077000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938916351996, Press = -0.998459605180575 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10422.839 -10422.839 -10508.952 -10508.952 333.26576 333.26576 28074.396 28074.396 -13.243908 -13.243908 11000 -10421.001 -10421.001 -10507.163 -10507.163 333.45589 333.45589 28057.036 28057.036 928.79082 928.79082 Loop time of 83.3299 on 1 procs for 1000 steps with 2000 atoms Performance: 1.037 ns/day, 23.147 hours/ns, 12.000 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.039 | 83.039 | 83.039 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046601 | 0.046601 | 0.046601 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.21186 | 0.21186 | 0.21186 | 0.0 | 0.25 Other | | 0.0325 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196604.0 ave 196604 max 196604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196604 Ave neighs/atom = 98.302000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.81830968362, Press = 6.94563839280718 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 34 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10463.281 -10463.281 -10528.948 -10528.948 254.13819 254.13819 28001.598 28001.598 878.33208 878.33208 12000 -10467.648 -10467.648 -10531.525 -10531.525 247.21226 247.21226 27983.185 27983.185 1485.3876 1485.3876 Loop time of 83.9276 on 1 procs for 1000 steps with 2000 atoms Performance: 1.029 ns/day, 23.313 hours/ns, 11.915 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.626 | 83.626 | 83.626 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10681 | 0.10681 | 0.10681 | 0.0 | 0.13 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.16259 | 0.16259 | 0.16259 | 0.0 | 0.19 Other | | 0.0317 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199008.0 ave 199008 max 199008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199008 Ave neighs/atom = 99.504000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.239380829421, Press = -4.12722383465629 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10467.648 -10467.648 -10531.525 -10531.525 247.21226 247.21226 27983.185 27983.185 1485.3876 1485.3876 13000 -10462.982 -10462.982 -10532.717 -10532.717 269.88126 269.88126 28020.925 28020.925 -229.35346 -229.35346 Loop time of 85.1512 on 1 procs for 1000 steps with 2000 atoms Performance: 1.015 ns/day, 23.653 hours/ns, 11.744 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.847 | 84.847 | 84.847 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046184 | 0.046184 | 0.046184 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.24678 | 0.24678 | 0.24678 | 0.0 | 0.29 Other | | 0.01141 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199750.0 ave 199750 max 199750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199750 Ave neighs/atom = 99.875000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.44048896451, Press = -11.3039460881533 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10462.982 -10462.982 -10532.717 -10532.717 269.88126 269.88126 28020.925 28020.925 -229.35346 -229.35346 14000 -10467.981 -10467.981 -10533.549 -10533.549 253.75634 253.75634 28053.008 28053.008 -2296.0111 -2296.0111 Loop time of 79.8832 on 1 procs for 1000 steps with 2000 atoms Performance: 1.082 ns/day, 22.190 hours/ns, 12.518 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.726 | 79.726 | 79.726 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046782 | 0.046782 | 0.046782 | 0.0 | 0.06 Output | 6.51e-05 | 6.51e-05 | 6.51e-05 | 0.0 | 0.00 Modify | 0.098459 | 0.098459 | 0.098459 | 0.0 | 0.12 Other | | 0.01158 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199222.0 ave 199222 max 199222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199222 Ave neighs/atom = 99.611000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.515652935329, Press = -4.82292839431192 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10467.981 -10467.981 -10533.549 -10533.549 253.75634 253.75634 28053.008 28053.008 -2296.0111 -2296.0111 15000 -10465.48 -10465.48 -10532.208 -10532.208 258.2411 258.2411 28040.379 28040.379 -1475.2171 -1475.2171 Loop time of 80.8453 on 1 procs for 1000 steps with 2000 atoms Performance: 1.069 ns/day, 22.457 hours/ns, 12.369 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.606 | 80.606 | 80.606 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029225 | 0.029225 | 0.029225 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.1582 | 0.1582 | 0.1582 | 0.0 | 0.20 Other | | 0.05165 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198600.0 ave 198600 max 198600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198600 Ave neighs/atom = 99.300000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.489350626352, Press = 1.07519072392488 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10465.48 -10465.48 -10532.208 -10532.208 258.2411 258.2411 28040.379 28040.379 -1475.2171 -1475.2171 16000 -10469.372 -10469.372 -10535.362 -10535.362 255.38902 255.38902 28010.842 28010.842 -89.284094 -89.284094 Loop time of 80.4938 on 1 procs for 1000 steps with 2000 atoms Performance: 1.073 ns/day, 22.359 hours/ns, 12.423 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.184 | 80.184 | 80.184 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046598 | 0.046598 | 0.046598 | 0.0 | 0.06 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.25164 | 0.25164 | 0.25164 | 0.0 | 0.31 Other | | | 0.03144 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197478.0 ave 197478 max 197478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197478 Ave neighs/atom = 98.739000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.640983250652, Press = -5.9763110117359 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10423.256 -10423.256 -10507.453 -10507.453 325.8514 325.8514 28035.594 28035.594 1863.0494 1863.0494 17000 -10421.717 -10421.717 -10506.79 -10506.79 329.24095 329.24095 28044.13 28044.13 1453.1308 1453.1308 Loop time of 81.4991 on 1 procs for 1000 steps with 2000 atoms Performance: 1.060 ns/day, 22.639 hours/ns, 12.270 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.215 | 81.215 | 81.215 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075385 | 0.075385 | 0.075385 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.19751 | 0.19751 | 0.19751 | 0.0 | 0.24 Other | | 0.01155 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197098.0 ave 197098 max 197098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197098 Ave neighs/atom = 98.549000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.820421088776, Press = -7.97437040462416 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10421.717 -10421.717 -10506.79 -10506.79 329.24095 329.24095 28044.13 28044.13 1453.1308 1453.1308 18000 -10422.195 -10422.195 -10508.402 -10508.402 333.62916 333.62916 28064.079 28064.079 413.99845 413.99845 Loop time of 70.5782 on 1 procs for 1000 steps with 2000 atoms Performance: 1.224 ns/day, 19.605 hours/ns, 14.169 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.367 | 70.367 | 70.367 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026698 | 0.026698 | 0.026698 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.153 | 0.153 | 0.153 | 0.0 | 0.22 Other | | 0.0315 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196612.0 ave 196612 max 196612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196612 Ave neighs/atom = 98.306000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.011059308322, Press = -9.14539804120382 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10422.195 -10422.195 -10508.402 -10508.402 333.62916 333.62916 28064.079 28064.079 413.99845 413.99845 19000 -10423.904 -10423.904 -10509.862 -10509.862 332.66691 332.66691 28079.65 28079.65 -657.97636 -657.97636 Loop time of 68.8057 on 1 procs for 1000 steps with 2000 atoms Performance: 1.256 ns/day, 19.113 hours/ns, 14.534 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 | 68.637 | 68.637 | 68.637 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026326 | 0.026326 | 0.026326 | 0.0 | 0.04 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.13096 | 0.13096 | 0.13096 | 0.0 | 0.19 Other | | 0.01139 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196530.0 ave 196530 max 196530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196530 Ave neighs/atom = 98.265000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.912929046989, Press = -6.36166119154646 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10423.904 -10423.904 -10509.862 -10509.862 332.66691 332.66691 28079.65 28079.65 -657.97636 -657.97636 20000 -10420.71 -10420.71 -10505.558 -10505.558 328.3719 328.3719 28085.306 28085.306 -601.5988 -601.5988 Loop time of 64.9195 on 1 procs for 1000 steps with 2000 atoms Performance: 1.331 ns/day, 18.033 hours/ns, 15.404 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 | 64.711 | 64.711 | 64.711 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026297 | 0.026297 | 0.026297 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.17134 | 0.17134 | 0.17134 | 0.0 | 0.26 Other | | 0.01124 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196270.0 ave 196270 max 196270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196270 Ave neighs/atom = 98.135000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.965327520888, Press = -4.12468000672521 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10420.71 -10420.71 -10505.558 -10505.558 328.3719 328.3719 28085.306 28085.306 -601.5988 -601.5988 21000 -10425.193 -10425.193 -10508.804 -10508.804 323.5845 323.5845 28075.607 28075.607 -466.07047 -466.07047 Loop time of 66.1116 on 1 procs for 1000 steps with 2000 atoms Performance: 1.307 ns/day, 18.364 hours/ns, 15.126 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.919 | 65.919 | 65.919 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046448 | 0.046448 | 0.046448 | 0.0 | 0.07 Output | 5.5e-05 | 5.5e-05 | 5.5e-05 | 0.0 | 0.00 Modify | 0.13433 | 0.13433 | 0.13433 | 0.0 | 0.20 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196168.0 ave 196168 max 196168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196168 Ave neighs/atom = 98.084000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.97831725172, Press = -3.09462319409211 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10425.193 -10425.193 -10508.804 -10508.804 323.5845 323.5845 28075.607 28075.607 -466.07047 -466.07047 22000 -10419.001 -10419.001 -10507.82 -10507.82 343.73779 343.73779 28090.82 28090.82 -1001.0082 -1001.0082 Loop time of 70.4928 on 1 procs for 1000 steps with 2000 atoms Performance: 1.226 ns/day, 19.581 hours/ns, 14.186 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.322 | 70.322 | 70.322 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026744 | 0.026744 | 0.026744 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.13221 | 0.13221 | 0.13221 | 0.0 | 0.19 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196524.0 ave 196524 max 196524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196524 Ave neighs/atom = 98.262000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.121171019795, Press = -3.10538127256149 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10419.001 -10419.001 -10507.82 -10507.82 343.73779 343.73779 28090.82 28090.82 -1001.0082 -1001.0082 23000 -10422.615 -10422.615 -10508.383 -10508.383 331.92992 331.92992 28104.6 28104.6 -1982.2781 -1982.2781 Loop time of 63.9482 on 1 procs for 1000 steps with 2000 atoms Performance: 1.351 ns/day, 17.763 hours/ns, 15.638 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.818 | 63.818 | 63.818 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027089 | 0.027089 | 0.027089 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.091851 | 0.091851 | 0.091851 | 0.0 | 0.14 Other | | 0.01131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196250.0 ave 196250 max 196250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196250 Ave neighs/atom = 98.125000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.186489782824, Press = -2.45356050816872 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10422.615 -10422.615 -10508.383 -10508.383 331.92992 331.92992 28104.6 28104.6 -1982.2781 -1982.2781 24000 -10426.118 -10426.118 -10509.649 -10509.649 323.27031 323.27031 28113.252 28113.252 -2499.1689 -2499.1689 Loop time of 66.5551 on 1 procs for 1000 steps with 2000 atoms Performance: 1.298 ns/day, 18.488 hours/ns, 15.025 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.386 | 66.386 | 66.386 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026377 | 0.026377 | 0.026377 | 0.0 | 0.04 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.13127 | 0.13127 | 0.13127 | 0.0 | 0.20 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195914.0 ave 195914 max 195914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195914 Ave neighs/atom = 97.957000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.166527555485, Press = -0.813092449236293 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10426.118 -10426.118 -10509.649 -10509.649 323.27031 323.27031 28113.252 28113.252 -2499.1689 -2499.1689 25000 -10420.582 -10420.582 -10505.872 -10505.872 330.08224 330.08224 28109.468 28109.468 -1862.5217 -1862.5217 Loop time of 65.7718 on 1 procs for 1000 steps with 2000 atoms Performance: 1.314 ns/day, 18.270 hours/ns, 15.204 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 | 65.581 | 65.581 | 65.581 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046754 | 0.046754 | 0.046754 | 0.0 | 0.07 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11266 | 0.11266 | 0.11266 | 0.0 | 0.17 Other | | 0.03132 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 F 197682.0 ave 197682 max 197682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197682 Ave neighs/atom = 98.841000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817037355799, Press = 0.463962687541063 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10444.983 -10444.983 -10520.959 -10520.959 294.03605 294.03605 28018.834 28018.834 1164.8854 1164.8854 26000 -10443.465 -10443.465 -10519.798 -10519.798 295.41811 295.41811 28052.012 28052.012 -467.1504 -467.1504 Loop time of 64.2395 on 1 procs for 1000 steps with 2000 atoms Performance: 1.345 ns/day, 17.844 hours/ns, 15.567 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.022 | 64.022 | 64.022 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026182 | 0.026182 | 0.026182 | 0.0 | 0.04 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.17956 | 0.17956 | 0.17956 | 0.0 | 0.28 Other | | 0.01123 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198294.0 ave 198294 max 198294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198294 Ave neighs/atom = 99.147000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.794728140985, Press = 3.11081121854317 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10443.465 -10443.465 -10519.798 -10519.798 295.41811 295.41811 28052.012 28052.012 -467.1504 -467.1504 27000 -10446.734 -10446.734 -10521.962 -10521.962 291.14066 291.14066 28067.824 28067.824 -1629.0254 -1629.0254 Loop time of 67.0842 on 1 procs for 1000 steps with 2000 atoms Performance: 1.288 ns/day, 18.635 hours/ns, 14.907 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.936 | 66.936 | 66.936 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026127 | 0.026127 | 0.026127 | 0.0 | 0.04 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.11117 | 0.11117 | 0.11117 | 0.0 | 0.17 Other | | 0.01119 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197564.0 ave 197564 max 197564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197564 Ave neighs/atom = 98.782000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.754660993765, Press = -1.68063582109913 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10446.734 -10446.734 -10521.962 -10521.962 291.14066 291.14066 28067.824 28067.824 -1629.0254 -1629.0254 28000 -10437.446 -10437.446 -10517.148 -10517.148 308.45653 308.45653 27999.929 27999.929 2809.2668 2809.2668 Loop time of 63.3026 on 1 procs for 1000 steps with 2000 atoms Performance: 1.365 ns/day, 17.584 hours/ns, 15.797 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.138 | 63.138 | 63.138 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041537 | 0.041537 | 0.041537 | 0.0 | 0.07 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11141 | 0.11141 | 0.11141 | 0.0 | 0.18 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197616.0 ave 197616 max 197616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197616 Ave neighs/atom = 98.808000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881371153859, Press = 0.165744156901376 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10437.446 -10437.446 -10517.148 -10517.148 308.45653 308.45653 27999.929 27999.929 2809.2668 2809.2668 29000 -10445.345 -10445.345 -10522.574 -10522.574 298.88463 298.88463 28050.635 28050.635 -696.28373 -696.28373 Loop time of 61.8781 on 1 procs for 1000 steps with 2000 atoms Performance: 1.396 ns/day, 17.188 hours/ns, 16.161 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.744 | 61.744 | 61.744 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030153 | 0.030153 | 0.030153 | 0.0 | 0.05 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.092269 | 0.092269 | 0.092269 | 0.0 | 0.15 Other | | 0.01132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198250.0 ave 198250 max 198250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198250 Ave neighs/atom = 99.125000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.945231171121, Press = 2.35026210447098 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10445.345 -10445.345 -10522.574 -10522.574 298.88463 298.88463 28050.635 28050.635 -696.28373 -696.28373 30000 -10443.642 -10443.642 -10520.635 -10520.635 297.9701 297.9701 28050.806 28050.806 -575.35141 -575.35141 Loop time of 64.9526 on 1 procs for 1000 steps with 2000 atoms Performance: 1.330 ns/day, 18.042 hours/ns, 15.396 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total g| %total --------------------------------------------------------------- Pair | 60.852 | 60.852 | 60.852 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026391 | 0.026391 | 0.026391 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.13084 | 0.13084 | 0.13084 | 0.0 | 0.21 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197310.0 ave 197310 max 197310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197310 Ave neighs/atom = 98.655000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.160574521073, Press = -2.50181569208813 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10423.371 -10423.371 -10510.068 -10510.068 335.527 335.527 28010.68 28010.68 3255.8788 3255.8788 31000 -10419.014 -10419.014 -10505.411 -10505.411 334.36315 334.36315 28034.612 28034.612 2520.2367 2520.2367 Loop time of 62.773 on 1 procs for 1000 steps with 2000 atoms Performance: 1.376 ns/day, 17.437 hours/ns, 15.930 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.602 | 62.602 | 62.602 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026538 | 0.026538 | 0.026538 | 0.0 | 0.04 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.13265 | 0.13265 | 0.13265 | 0.0 | 0.21 Other | | 0.01193 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197736.0 ave 197736 max 197736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197736 Ave neighs/atom = 98.868000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.158364446782, Press = -3.35454403329153 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10419.014 -10419.014 -10505.411 -10505.411 334.36315 334.36315 28034.612 28034.612 2520.2367 2520.2367 32000 -10421.789 -10421.789 -10509.104 -10509.104 337.92082 337.92082 28062.334 28062.334 423.932 423.932 Loop time of 56.8441 on 1 procs for 1000 steps with 2000 atoms Performance: 1.520 ns/day, 15.790 hours/ns, 17.592 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.695 | 56.695 | 56.695 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046366 | 0.046366 | 0.046366 | 0.0 | 0.08 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.091428 | 0.091428 | 0.091428 | 0.0 | 0.16 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198104.0 ave 198104 max 198104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198104 Ave neighs/atom = 99.052000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.372953113516, Press = -0.696803088167247 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10452.697 -10452.697 -10524.232 -10524.232 276.84726 276.84726 27997.055 27997.055 1808.2941 1808.2941 33000 -10456.009 -10456.009 -10526.499 -10526.499 272.80264 272.80264 28048.249 28048.249 -1181.524 -1181.524 Loop time of 60.9497 on 1 procs for 1000 steps with 2000 atoms Performance: 1.418 ns/day, 16.930 hours/ns, 16.407 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.761 | 60.761 | 60.761 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045956 | 0.045956 | 0.045956 | 0.0 | 0.08 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.13119 | 0.13119 | 0.13119 | 0.0 | 0.22 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198918.0 ave 198918 max 198918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198918 Ave neighs/atom = 99.459000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391133220398, Press = -3.88916136344662 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10456.009 -10456.009 -10526.499 -10526.499 272.80264 272.80264 28048.249 28048.249 -1181.524 -1181.524 34000 -10454.006 -10454.006 -10525.487 -10525.487 276.63751 276.63751 28025.911 28025.911 208.05202 208.05202 Loop time of 60.8591 on 1 procs for 1000 steps with 2000 atoms Performance: 1.420 ns/day, 16.905 hours/ns, 16.431 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.629 | 60.629 | 60.629 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026108 | 0.026108 | 0.026108 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.18192 | 0.18192 | 0.18192 | 0.0 | 0.30 Other | | 0.02158 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198164.0 ave 198164 max 198164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198164 Ave neighs/atom = 99.082000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.382153308464, Press = -0.261932744273417 Setting up Verlet run ... Unit style : metal Current step : 34000step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10416.087 -10416.087 -10503.453 -10503.453 338.11396 338.11396 28093.161 28093.161 -520.82309 -520.82309 35000 -10423.745 -10423.745 -10509.107 -10509.107 330.35976 330.35976 28116.971 28116.971 -2385.1497 -2385.1497 Loop time of 57.6232 on 1 procs for 1000 steps with 2000 atoms Performance: 1.499 ns/day, 16.006 hours/ns, 17.354 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.433 | 57.433 | 57.433 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026525 | 0.026525 | 0.026525 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.15227 | 0.15227 | 0.15227 | 0.0 | 0.26 Other | | 0.01139 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195750.0 ave 195750 max 195750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195750 Ave neighs/atom = 97.875000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.468317579695, Press = -3.59454423787085 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10423.745 -10423.745 -10509.107 -10509.107 330.35976 330.35976 28116.971 28116.971 -2385.1497 -2385.1497 36000 -10419.308 -10419.308 -10506.397 -10506.397 337.04433 337.04433 28149.396 28149.396 -3881.9043 -3881.9043 Loop time of 61.072 on 1 procs for 1000 steps with 2000 atoms Performance: 1.415 ns/day, 16.964 hours/ns, 16.374 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.903 | 60.903 | 60.903 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046355 | 0.046355 | 0.046355 | 0.0 | 0.08 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.11132 | 0.11132 | 0.11132 | 0.0 | 0.18 Other | | 0.01124 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196012.0 ave 196012 max 196012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196012 Ave neighs/atom = 98.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.527206236839, Press = -2.11101796803663 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10419.308 -10419.308 -10506.397 -10506.397 337.04433 337.04433 28149.396 28149.396 -3881.9043 -3881.9043 37000 -10423.989 -10423.989 -10508.875 -10508.875 328.51903 328.51903 28105.695 28105.695 -1976.7488 -1976.7488 Loop time of 60.6047 on 1 procs for 1000 steps with 2000 atoms000 atoms Performance: 1.533 ns/day, 15.655 hours/ns, 17.744 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.184 | 56.184 | 56.184 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046234 | 0.046234 | 0.046234 | 0.0 | 0.08 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.11669 | 0.11669 | 0.11669 | 0.0 | 0.21 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198272.0 ave 198272 max 198272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198272 Ave neighs/atom = 99.136000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.361564496004, Press = -2.24344062344459 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10455.953 -10455.953 -10528.343 -10528.343 280.15357 280.15357 28018.804 28018.804 228.28045 228.28045 38000 -10453.849 -10453.849 -10524.481 -10524.481 273.35331 273.35331 28059.415 28059.415 -1442.4972 -1442.4972 Loop time of 60.376 on 1 procs for 1000 steps with 2000 atoms Performance: 1.431 ns/day, 16.771 hours/ns, 16.563 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.183 | 60.183 | 60.183 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026269 | 0.026269 | 0.026269 | 0.0 | 0.04 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.15479 | 0.15479 | 0.15479 | 0.0 | 0.26 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198866.0 ave 198866 max 198866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198866 Ave neighs/atom = 99.433000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.395228650991, Press = -1.71710872234806 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10453.849 -10453.849 -10524.481 -10524.481 273.35331 273.35331 28059.415 28059.415 -1442.4972 -1442.4972 39000 -10457.663 -10457.663 -10526.95 -10526.95 268.14893 268.14893 27968.499 27968.499 3085.8871 3085.8871 Loop time of 59.3812 on 1 procs for 1000 steps with 2000 atoms Performance: 1.455 ns/day, 16.495 hours/ns, 16.840 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.2 | 59.2 | 59.2 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026082 | 0.026082 | 0.026082 | 0.0 | 0.04 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.14353 | 0.14353 | 0.14353 | 0.0 | 0.24 Other | | 0.01139 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197810.0 ave 197810 max 197810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197810 Ave neighs/atom = 98.905000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43710722469, Press = -1.22367656979666 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10457.663 -10457.663 -10526.95 -10526.95 268.14893 268.14893 27968.499 27968.499 3085.8871 3085.8871 40000 -10454.807 -10454.807 -10524.714 -10524.714 270.54661 270.54661 28063.739 28063.739 -1940.7362 -1940.7362 Loop time of 57.4799 on 1 procs for 1000 steps with 2000 atoms Performance: 1.503 ns/day, 15.967 hours/ns, 17.397 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.29 | 57.29 | 57.29 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026208 | 0.026208 | 0.026208 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11205 | 0.11205 | 0.11205 | 0.0 | 0.19 Other | | 0.05156 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199702.0 ave 199702 max 199702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199702 Ave neighs/atom = 99.851000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.403809672993, Press = -2.50333884919204 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10454.807 -10454.807 -10524.714 -10524.714 270.54661 270.54661 28063.739 28063.739 -1940.7362 -1940.7362 41000 -10456.87 -10456.87 -10526.568 -10526.568 269.73567 269.73567 28005.623 28005.623 1093.0281 1093.0281 Loop time of 59.0771 on 1 procs for 1000 steps with 2000 atoms Performance: 1.462 ns/day, 16.410 hours/ns, 16.927 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.908 | 58.908 | 58.908 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045786 | 0.045786 | 0.045786 | 0.0 | 0.08 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.091549 | 0.091549 | 0.091549 | 0.0 | 0.15 Other | | 0.03154 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198078.0 ave 198078 max 198078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198078 Ave neighs/atom = 99.039000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.312819312282, Press = -0.603165654241513 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10456.87 -10456.87 -10526.568 -10526.568 269.73567 269.73567 28005.623 28005.623 1093.0281 1093.0281 42000 -10453.337 -10453.337 -10525.571 -10525.571 279.5562 279.5562 28037.526 28037.526 -486.07241 -486.07241 Loop time of 60.0937 on 1 procs for 1000 steps with 2000 atoms Performance: 1.438 ns/day, 16.693 hours/ns, 16.641 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.852 | 59.852 | 59.852 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059259 | 0.059259 | 0.059259 | 0.0 | 0.10 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.1714 | 0.1714 | 0.1714 | 0.0 | 0.29 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199008.0 ave 199008 max 199008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199008 Ave neighs/atom = 99.504000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.310057963027, Press = -2.44490918501097 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10453.337 -10453.337 -10525.571 -10525.571 279.5562 279.5562 28037.526 28037.526 -486.07241 -486.07241 43000 -10456.663 -10456.663 -10527.069 -10527.069 272.47976 272.47976 28024.967 28024.967 -46.149045 -46.149045 Loop time of 57.5088 on 1 procs for 1000 steps with 2000 atoms Performance: 1.502 ns/day, 15.975 hours/ns, 17.389 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.379 | 57.379 | 57.379 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025935 | 0.025935 | 0.025935 | 0.0 | 0.05 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.092615 | 0.092615 | 0.092615 | 0.0 | 0.16 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198234.0 ave 198234 max 198234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198234 Ave neighs/atom = 99.117000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.323242341696, Press = -0.979172935793425 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10456.663 -10456.663 -10527.069 -10527.069 272.47976 272.47976 28024.967 28024.967 -46.149045 -46.149045 44000 -10455.007 -10455.007 -10524.036 -10524.036 267.14797 267.14797 28006.213 28006.213 1255.7813 1255.7813 Loop time of 59.9877 on 1 procs for 1000 steps with 2000 atoms Performance: 1.440 ns/day, 16.663 hours/ns, 16.670 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.769 | 59.769 | 59.769 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026337 | 0.026337 | 0.026337 | 0.0 | 0.04 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.16123 | 0.16123 | 0.16123 | 0.0 | 0.27 Other | | 0.03149 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198644.0 ave 198644 max 198644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198644 Ave neighs/atom = 99.322000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.378097970842, Press = -2.2880422776109 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10455.007 -10455.007 -10524.036 -10524.036 267.14797 267.14797 28006.213 28006.213 1255.7813 1255.7813 45000 -10457.139 -10457.139 -10526.321 -10526.321 267.74311 267.74311 28072.265 28072.265 -2544.7033 -2544.7033 Loop time of 58.144 on 1 procs for 1000 steps with 2000 atoms Performance: 1.486 ns/day, 16.151 hours/ns, 17.199 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 | 57.956 | 57.956 | 57.956 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025841 | 0.025841 | 0.025841 | 0.0 | 0.04 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.15076 | 0.15076 | 0.15076 | 0.0 | 0.26 Other | | 0.01125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198780.0 ave 198780 max 198780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198780 Ave neighs/atom = 99.390000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.362257730029, Press = -0.704940350032521 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10457.139 -10457.139 -10526.321 -10526.321 267.74311 267.74311 28072.265 28072.265 -2544.7033 -2544.7033 46000 -10454.585 -10454.585 -10525.799 -10525.799 275.60562 275.60562 27973.543 27973.543 2822.9417 2822.9417 Loop time of 62.6337 on 1 procs for 1000 steps with 2000 atoms Performance: 1.379 ns/day, 17.398 hours/ns, 15.966 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.483 | 62.483 | 62.483 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047682 | 0.047682 | 0.047682 | 0.0 | 0.08 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.091243 | 0.091243 | 0.091243 | 0.0 | 0.15 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197760.0 ave 197760 max 197760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197760 Ave neighs/atom = 98.880000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.312733367463, Press = -1.4732770738848 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10454.585 -10454.585 -10525.799 -10525.799 275.60562 275.60562 27973.543 27973.543 2822.9417 2822.9417 47000 -10456.6 -10456.6 -10525.867 -10525.867 268.07081 268.07081 28055.754 28055.754 -1553.3417 -1553.3417 Loop time of 60.0835 on 1 procs for 1000 steps with 2000 atoms Performance: 1.438 ns/day, 16.690 hours/ns, 16.644 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.904 | 59.904 | 59.904 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025918 | 0.025918 | 0.025918 | 0.0 | 0.04 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.14198 | 0.14198 | 0.14198 | 0.0 | 0.24 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199556.0 ave 199556 max 199556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199556 Ave neighs/atom = 99.778000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.281325125112, Press = -1.69351916719987 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10456.6 -10456.6 -10525.867 -10525.867 268.07081 268.07081 28055.754 28055.754 -1553.3417 -1553.3417 48000 -10455.042 -10455.042 -10524.878 -10524.878 270.27222 270.27222 28012.747 28012.747 837.79136 837.79136 Loop time of 57.4922 on 1 procs for 1000 steps with 2000 atoms Performance: 1.503 ns/day, 15.970 hours/ns, 17.394 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.283 | 57.283 | 57.283 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046001 | 0.046001 | 0.046001 | 0.0 | 0.08 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.15176 | 0.15176 | 0.15176 | 0.0 | 0.26 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198220.0 ave 198220 max 198220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198220 Ave neighs/atom = 99.110000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.278603549539, Press = -1.07409084404479 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10455.042 -10455.042 -10524.878 -10524.878 270.27222 270.27222 28012.747 28012.747 837.79136 837.79136 49000 -10453.99 -10453.99 -10524.276 -10524.276 272.01419 272.01419 28035.289 28035.289 -224.89139 -224.89139 Loop time of 60.7723 on 1 procs for 1000 steps with 2000 atoms Performance: 1.422 ns/day, 16.881 hours/ns, 16.455 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.57 | 60.57 | 60.57 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049 | 0.049 | 0.049 | 0.0 | 0.08 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.12078 | 0.12078 | 0.12078 | 0.0 | 0.20 Other | | 0.03267 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198872.0 ave 198872 max 198872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198872 Ave neighs/atom = 99.436000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.305361668258, Press = -1.83084080510135 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10453.99 -10453.99 -10524.276 -10524.276 272.01419 272.01419 28035.289 28035.289 -224.89139 -224.89139 50000 -10453.684 -10453.684 -10524.828 -10524.828 275.33383 275.33383 28030.972 28030.972 79.221517 79.221517 Loop time of 58.5337 on 1 procs for 1000 steps with 2000 atoms Performance: 1.476 ns/day, 16.259 hours/ns, 17.084 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.364 | 58.364 | 58.364 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026157 | 0.026157 | 0.026157 | 0.0 | 0.04 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.1121 | 0.1121 | 0.1121 | 0.0 | 0.19 Other | | 0.03142 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198406.0 ave 198406 max 198406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198406 Ave neighs/atom = 99.203000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.293635859975, Press = -0.643452379616738 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10453.684 -10453.684 -10524.828 -10524.828 275.33383 275.33383 28030.972 28030.972 79.221517 79.221517 51000 -10457.471 -10457.471 -10527.706 -10527.706 271.81715 271.81715 28006.112 28006.112 929.02386 929.02386 Loop time of 60.0755 on 1 procs for 1000 steps with 2000 atoms Performance: 1.438 ns/day, 16.688 hours/ns, 16.646 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.845 | 59.845 | 59.845 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026525 | 0.026525 | 0.026525 | 0.0 | 0.04 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.152 | 0.152 | 0.152 | 0.0 | 0.25 Other | | 0.05153 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198440.0 ave 198440 max 198440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198440 Ave neighs/atom = 99.220000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.252188325744, Press = -2.41062134349884 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10457.471 -10457.471 -10527.706 -10527.706 271.81715 271.81715 28006.112 28006.112 929.02386 929.02386 52000 -10455.007 -10455.007 -10524.55 -10524.55 269.14112 269.14112 28068.294 28068.294 -2263.8477 -2263.8477 Loop time of 58.6737 on 1 procs for 1000 steps with 2000 atoms Performance: 1.473 ns/day, 16.298 hours/ns, 17.043 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.505 | 58.505 | 58.505 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02608 | 0.02608 | 0.02608 | 0.0 | 0.04 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.13153 | 0.13153 | 0.13153 | 0.0 | 0.22 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198922.0 ave 198922 max 198922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198922 Ave neighs/atom = 99.461000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.21979256919, Press = -0.409603489513435 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10455.007 -10455.007 -10524.55 -10524.55 269.14112 269.14112 28068.294 28068.294 -2263.8477 -2263.8477 53000 -10455.556 -10455.556 -10526.812 -10526.812 275.76847 275.76847 28007.168 28007.168 944.43602 944.43602 Loop time of 61.1563 on 1 procs for 1000 steps with 2000 atoms Performance: 1.413 ns/day, 16.988 hours/ns, 16.352 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.963 | 60.963 | 60.963 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026253 | 0.026253 | 0.026253 | 0.0 | 0.04 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.15557 | 0.15557 | 0.15557 | 0.0 | 0.25 Other | | 0.01164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197602.0 ave 197602 max 197602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197602 Ave neighs/atom = 98.801000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.234270415208, Press = -1.50289499565547 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10455.556 -10455.556 -10526.812 -10526.812 275.76847 275.76847 28007.168 28007.168 944.43602 944.43602 54000 -10453.635 -10453.635 -10523.672 -10523.672 271.05124 271.05124 28038.151 28038.151 -438.51747 -438.51747 Loop time of 52.8259 on 1 procs for 1000 steps with 2000 atoms Performance: 1.636 ns/day, 14.674 hours/ns, 18.930 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.666 | 52.666 | 52.666 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025781 | 0.025781 | 0.025781 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.12222 | 0.12222 | 0.12222 | 0.0 | 0.23 Other | | 0.01232 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198980.0 ave 198980 max 198980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198980 Ave neighs/atom = 99.490000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.260266607681, Press = -1.20358151244998 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10453.635 -10453.635 -10523.672 -10523.672 271.05124 271.05124 28038.151 28038.151 -438.51747 -438.51747 55000 -10456.765 -10456.765 -10526.206 -10526.206 268.74502 268.74502 28010.322 28010.322 765.23813 765.23813 Loop time of 54.8009 on 1 procs for 1000 steps with 2000 atoms Performance: 1.577 ns/day, 15.222 hours/ns, 18.248 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.626 | 54.626 | 54.626 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046029 | 0.046029 | 0.046029 | 0.0 | 0.08 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.11738 | 0.11738 | 0.11738 | 0.0 | 0.21 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198226.0 ave 198226 max 198226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198226 Ave neighs/atom = 99.113000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.26271671896, Press = -0.954630722698966 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10456.765 -10456.765 -10526.206 -10526.206 268.74502 268.74502 28010.322 28010.322 765.23813 765.23813 56000 -10453.554 -10453.554 -10525.119 -10525.119 276.96475 276.96475 28050.552 28050.552 -1162.8929 -1162.8929 Loop time of 54.6333 on 1 procs for 1000 steps with 2000 atoms Performance: 1.581 ns/day, 15.176 hours/ns, 18.304 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.484 | 54.484 | 54.484 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026086 | 0.026086 | 0.026086 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11167 | 0.11167 | 0.11167 | 0.0 | 0.20 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199062.0 ave 199062 max 199062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199062 Ave neighs/atom = 99.531000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.222027179752, Press = -1.86159920807021 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10453.554 -10453.554 -10525.119 -10525.119 276.96475 276.96475 28050.552 28050.552 -1162.8929 -1162.8929 57000 -10458.412 -10458.412 -10529.493 -10529.493 275.0933 275.0933 28006.862 28006.862 673.20073 673.20073 Loop time of 73.1827 on 1 procs for 1000 steps with 2000 atoms Performance: 1.181 ns/day, 20.329 hours/ns, 13.664 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.996 | 72.996 | 72.996 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025762 | 0.025762 | 0.025762 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.14991 | 0.14991 | 0.14991 | 0.0 | 0.20 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197938.0 ave 197938 max 197938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197938 Ave neighs/atom = 98.969000 Neighbor list builds = 0 Dangerous builds = 0 28027.273051973 LAMMPS calculation completed 8881 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10423.152 -10423.152 -10510.668 -10510.668 338.69719 338.69719 28046.766 28046.766 1296.1507 1296.1507 58000 -10419.793 -10419.793 -10509.1 -10509.1 345.62546 345.62546 28003.036 28003.036 3769.3019 3769.3019 Loop time of 73.2969 on 1 procs for 1000 steps with 2000 atoms Performance: 1.179 ns/day, 20.360 hours/ns, 13.643 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.149 | 73.149 | 73.149 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025999 | 0.025999 | 0.025999 | 0.0 | 0.04 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.11047 | 0.11047 | 0.11047 | 0.0 | 0.15 Other | | 0.01103 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197140.0 ave 197140 max 197140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197140 Ave neighs/atom = 98.570000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.432010772328, Press = 0.0414649920113363 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10419.793 -10419.793 -10509.1 -10509.1 345.62546 345.62546 28003.036 28003.036 3769.3019 3769.3019 59000 -10422.298 -10422.298 -10507.782 -10507.782 330.83105 330.83105 27992.449 27992.449 4335.7761 4335.7761 Loop time of 74.6272 on 1 procs for 1000 steps with 2000 atoms Performance: 1.158 ns/day, 20.730 hours/ns, 13.400 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.358 | 74.358 | 74.358 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046387 | 0.046387 | 0.046387 | 0.0 | 0.06 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.2118 | 0.2118 | 0.2118 | 0.0 | 0.28 Other | | 0.01132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197792.0 ave 197792 max 197792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197792 Ave neighs/atom = 98.896000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.469733579414, Press = -1.12389965496671 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10422.298 -10422.298 -10507.782 -10507.782 330.83105 330.83105 27992.449 27992.449 4335.7761 4335.7761 60000 -10420.799 -10420.799 -10507.479 -10507.479 335.45995 335.45995 28032.643 28032.643 2235.5524 2235.5524 Loop time of 69.9581 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.433 hours/ns, 14.294 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.729 | 69.729 | 69.729 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025972 | 0.025972 | 0.025972 | 0.0 | 0.04 Output | 6.79e-05 | 6.79e-05 | 6.79e-05 | 0.0 | 0.00 Modify | 0.19124 | 0.19124 | 0.19124 | 0.0 | 0.27 Other | | 0.0116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197954.0 ave 197954 max 197954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197954 Ave neighs/atom = 98.977000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.461725713479, Press = -1.18007934182819 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10420.799 -10420.799 -10507.479 -10507.479 335.45995 335.45995 28032.643 28032.643 2235.5524 2235.5524 61000 -10425.851 -10425.851 -10510.902 -10510.902 329.15598 329.15598 28047.612 28047.612 1036.8769 1036.8769 Loop time of 63.848 on 1 procs for 1000 steps with 2000 atoms Performance: 1.353 ns/day, 17.736 hours/ns, 15.662 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.666 | 63.666 | 63.666 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025985 | 0.025985 | 0.025985 | 0.0 | 0.04 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.14544 | 0.14544 | 0.14544 | 0.0 | 0.23 Other | | 0.01103 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197330.0 ave 197330 max 197330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197330 Ave neighs/atom = 98.665000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.445289045527, Press = -1.08489809241353 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10425.851 -10425.851 -10510.902 -10510.902 329.15598 329.15598 28047.612 28047.612 1036.8769 1036.8769 62000 -10421.939 -10421.939 -10506.766 -10506.766 328.28781 328.28781 28067.812 28067.812 304.20214 304.20214 Loop time of 72.869 on 1 procs for 1000 steps with 2000 atoms Performance: 1.186 ns/day, 20.241 hours/ns, 13.723 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.681 | 72.681 | 72.681 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026056 | 0.026056 | 0.026056 | 0.0 | 0.04 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.13115 | 0.13115 | 0.13115 | 0.0 | 0.18 Other | | 0.0312 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197282.0 ave 197282 max 197282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197282 Ave neighs/atom = 98.641000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.389996163496, Press = -1.15328600527892 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10421.939 -10421.939 -10506.766 -10506.766 328.28781 328.28781 28067.812 28067.812 304.20214 304.20214 63000 -10423.489 -10423.489 -10509.39 -10509.39 332.44695 332.44695 28078.667 28078.667 -497.49007 -497.49007 Loop time of 67.4929 on 1 procs for 1000 steps with 2000 atoms Performance: 1.280 ns/day, 18.748 hours/ns, 14.816 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.265 | 67.265 | 67.265 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066139 | 0.066139 | 0.066139 | 0.0 | 0.10 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.1307 | 0.1307 | 0.1307 | 0.0 | 0.19 Other | | 0.0312 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196660.0 ave 196660 max 196660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196660 Ave neighs/atom = 98.330000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.381149546056, Press = -1.04206044326239 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10423.489 -10423.489 -10509.39 -10509.39 332.44695 332.44695 28078.667 28078.667 -497.49007 -497.49007 64000 -10422.8 -10422.8 -10509.508 -10509.508 335.56624 335.56624 28088.082 28088.082 -757.25762 -757.25762 Loop time of 68.8938 on 1 procs for 1000 steps with 2000 atoms Performance: 1.254 ns/day, 19.137 hours/ns, 14.515 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.664 | 68.664 | 68.664 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026561 | 0.026561 | 0.026561 | 0.0 | 0.04 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.17209 | 0.17209 | 0.17209 | 0.0 | 0.25 Other | | 0.03129 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196364.0 ave 196364 max 196364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196364 Ave neighs/atom = 98.182000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.367994854219, Press = -1.04898034860063 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10422.8 -10422.8 -10509.508 -10509.508 335.56624 335.56624 28088.082 28088.082 -757.25762 -757.25762 65000 -10423.698 -10423.698 -10508.799 -10508.799 329.35278 329.35278 28122.251 28122.251 -2720.7297 -2720.7297 Loop time of 68.2803 on 1 procs for 1000 steps with 2000 atoms Performance: 1.265 ns/day, 18.967 hours/ns, 14.646 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.051 | 68.051 | 68.051 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026124 | 0.026124 | 0.026124 | 0.0 | 0.04 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.19201 | 0.19201 | 0.19201 | 0.0 | 0.28 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196606.0 ave 196606 max 196606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196606 Ave neighs/atom = 98.303000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.405251674438, Press = -1.28146661466428 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10423.698 -10423.698 -10508.799 -10508.799 329.35278 329.35278 28122.251 28122.251 -2720.7297 -2720.7297 66000 -10419.387 -10419.387 -10506.595 -10506.595 337.50296 337.50296 28144.256 28144.256 -3765.4657 -3765.4657 Loop time of 71.0854 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.746 hours/ns, 14.068 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.938 | 70.938 | 70.938 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025916 | 0.025916 | 0.025916 | 0.0 | 0.04 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.090598 | 0.090598 | 0.090598 | 0.0 | 0.13 Other | | 0.03119 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195772.0 ave 195772 max 195772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195772 Ave neighs/atom = 97.886000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.424054385067, Press = -0.644682463080507 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10419.387 -10419.387 -10506.595 -10506.595 337.50296 337.50296 28144.256 28144.256 -3765.4657 -3765.4657 67000 -10423.552 -10423.552 -10508.94 -10508.94 330.46042 330.46042 28104.58 28104.58 -1953.9104 -1953.9104 Loop time of 66.7565 on 1 procs for 1000 steps with 2000 atoms Performance: 1.294 ns/day, 18.543 hours/ns, 14.980 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.527 | 66.527 | 66.527 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046351 | 0.046351 | 0.046351 | 0.0 | 0.07 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.17117 | 0.17117 | 0.17117 | 0.0 | 0.26 Other | | 0.01152 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195340.0 ave 195340 max 195340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195340 Ave neighs/atom = 97.670000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.454880354988, Press = -0.351176855237062 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10423.552 -10423.552 -10508.94 -10508.94 330.46042 330.46042 28104.58 28104.58 -1953.9104 -1953.9104 68000 -10417.997 -10417.997 -10505.431 -10505.431 338.37991 338.37991 28100.87 28100.87 -1157.209 -1157.209 Loop time of 74.2103 on 1 procs for 1000 steps with 2000 atoms Performance: 1.164 ns/day, 20.614 hours/ns, 13.475 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 | 74.003 | 74.003 | 74.003 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025863 | 0.025863 | 0.025863 | 0.0 | 0.03 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.17064 | 0.17064 | 0.17064 | 0.0 | 0.23 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196142.0 ave 196142 max 196142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196142 Ave neighs/atom = 98.071000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.484043130698, Press = -0.0706485539569996 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10417.997 -10417.997 -10505.431 -10505.431 338.37991 338.37991 28100.87 28100.87 -1157.209 -1157.209 69000 -10424.852 -10424.852 -10508.329 -10508.329 323.06539 323.06539 28084.236 28084.236 -946.55709 -946.55709 Loop time of 70.6837 on 1 procs for 1000 steps with 2000 atoms Performance: 1.222 ns/day, 19.634 hours/ns, 14.148 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.515 | 70.515 | 70.515 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046499 | 0.046499 | 0.046499 | 0.0 | 0.07 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.11087 | 0.11087 | 0.11087 | 0.0 | 0.16 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195922.0 ave 195922 max 195922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195922 Ave neighs/atom = 97.961000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.491909748796, Press = 0.0191191786906504 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10424.852 -10424.852 -10508.329 -10508.329 323.06539 323.06539 28084.236 28084.236 -946.55709 -946.55709 70000 -10421.042 -10421.042 -10508.09 -10508.09 336.88297 336.88297 28091.009 28091.009 -1040.1951 -1040.1951 Loop time of 73.2351 on 1 procs for 1000 steps with 2000 atoms Performance: 1.180 ns/day, 20.343 hours/ns, 13.655 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.898 | 72.898 | 72.898 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075947 | 0.075947 | 0.075947 | 0.0 | 0.10 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.23025 | 0.23025 | 0.23025 | 0.0 | 0.31 Other | | 0.03105 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196084.0 ave 196084 max 196084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196084 Ave neighs/atom = 98.042000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.477262852233, Press = 0.152516447381622 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10421.042 -10421.042 -10508.09 -10508.09 336.88297 336.88297 28091.009 28091.009 -1040.1951 -1040.1951 71000 -10426.035 -10426.035 -10509.591 -10509.591 323.36859 323.36859 28073.775 28073.775 -397.43016 -397.43016 Loop time of 69.9153 on 1 procs for 1000 steps with 2000 atoms Performance: 1.236 ns/day, 19.421 hours/ns, 14.303 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.706 | 69.706 | 69.706 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0459 | 0.0459 | 0.0459 | 0.0 | 0.07 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.15153 | 0.15153 | 0.15153 | 0.0 | 0.22 Other | | 0.01162 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196082.0 ave 196082 max 196082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196082 Ave neighs/atom = 98.041000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.433141393938, Press = 0.818439875291842 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10426.035 -10426.035 -10509.591 -10509.591 323.36859 323.36859 28073.775 28073.775 -397.43016 -397.43016 72000 -10421.928 -10421.928 -10507.035 -10507.035 329.37344 329.37344 28055.246 28055.246 1009.1354 1009.1354 Loop time of 69.6239 on 1 procs for 1000 steps with 2000 atoms Performance: 1.241 ns/day, 19.340 hours/ns, 14.363 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.434 | 69.434 | 69.434 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04607 | 0.04607 | 0.04607 | 0.0 | 0.07 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.11294 | 0.11294 | 0.11294 | 0.0 | 0.16 Other | | 0.03116 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196642.0 ave 196642 max 196642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196642 Ave neighs/atom = 98.321000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.407161785684, Press = 1.09243025111572 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10421.928 -10421.928 -10507.035 -10507.035 329.37344 329.37344 28055.246 28055.246 1009.1354 1009.1354 73000 -10425.827 -10425.827 -10507.232 -10507.232 315.04561 315.04561 28041.751 28041.751 1526.3793 1526.3793 Loop time of 66.8399 on 1 procs for 1000 steps with 2000 atoms Performance: 1.293 ns/day, 18.567 hours/ns, 14.961 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.604 | 66.604 | 66.604 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055663 | 0.055663 | 0.055663 | 0.0 | 0.08 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.1498 | 0.1498 | 0.1498 | 0.0 | 0.22 Other | | 0.03092 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196854.0 ave 196854 max 196854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196854 Ave neighs/atom = 98.427000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36221231861, Press = 0.421883654988102 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10425.827 -10425.827 -10507.232 -10507.232 315.04561 315.04561 28041.751 28041.751 1526.3793 1526.3793 74000 -10419.815 -10419.815 -10508.502 -10508.502 343.22815 343.22815 28061.678 28061.678 685.89598 685.89598 Loop time of 82.6103 on 1 procs for 1000 steps with 2000 atoms Performance: 1.046 ns/day, 22.947 hours/ns, 12.105 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.39 | 82.39 | 82.39 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025874 | 0.025874 | 0.025874 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.18391 | 0.18391 | 0.18391 | 0.0 | 0.22 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196968.0 ave 196968 max 196968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196968 Ave neighs/atom = 98.484000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.355513777639, Press = -0.0775410061617697 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10419.815 -10419.815 -10508.502 -10508.502 343.22815 343.22815 28061.678 28061.678 685.89598 685.89598 75000 -10426.019 -10426.019 -10507.908 -10507.908 316.91842 316.91842 28054.287 28054.287 1009.2551 1009.2551 Loop time of 89.3087 on 1 procs for 1000 steps with 2000 atoms Performance: 0.967 ns/day, 24.808 hours/ns, 11.197 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.112 | 89.112 | 89.112 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045823 | 0.045823 | 0.045823 | 0.0 | 0.05 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.14033 | 0.14033 | 0.14033 | 0.0 | 0.16 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196536.0 ave 196536 max 196536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196536 Ave neighs/atom = 98.268000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.329082088297, Press = -0.283551421747009 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10426.019 -10426.019 -10507.908 -10507.908 316.91842 316.91842 28054.287 28054.287 1009.2551 1009.2551 76000 -10420.878 -10420.878 -10507.888 -10507.888 336.73629 336.73629 28067.38 28067.38 550.06763 550.06763 Loop time of 88.1993 on 1 procs for 1000 steps with 2000 atoms Performance: 0.980 ns/day, 24.500 hours/ns, 11.338 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.961 | 87.961 | 87.961 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045652 | 0.045652 | 0.045652 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.16195 | 0.16195 | 0.16195 | 0.0 | 0.18 Other | | 0.03109 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197050.0 ave 197050 max 197050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197050 Ave neighs/atom = 98.525000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.289285786873, Press = -0.414020316989909 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10420.878 -10420.878 -10507.888 -10507.888 336.73629 336.73629 28067.38 28067.38 550.06763 550.06763 77000 -10425.771 -10425.771 -10507.916 -10507.916 317.90956 317.90956 28071.592 28071.592 -16.237862 -16.237862 Loop time of 90.2244 on 1 procs for 1000 steps with 2000 atoms Performance: 0.958 ns/day, 25.062 hours/ns, 11.083 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.04 | 90.04 | 90.04 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043708 | 0.043708 | 0.043708 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.12989 | 0.12989 | 0.12989 | 0.0 | 0.14 Other | | 0.01077 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196826.0 ave 196826 max 196826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196826 Ave neighs/atom = 98.413000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.262389902538, Press = -0.806125561329147 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10425.771 -10425.771 -10507.916 -10507.916 317.90956 317.90956 28071.592 28071.592 -16.237862 -16.237862 78000 -10419.334 -10419.334 -10507.455 -10507.455 341.03926 341.03926 28103.906 28103.906 -1434.1269 -1434.1269 Loop time of 88.2375 on 1 procs for 1000 steps with 2000 atoms Performance: 0.979 ns/day, 24.510 hours/ns, 11.333 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.041 | 88.041 | 88.041 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035571 | 0.035571 | 0.035571 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.15009 | 0.15009 | 0.15009 | 0.0 | 0.17 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196760.0 ave 196760 max 196760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196760 Ave neighs/atom = 98.380000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.27862468874, Press = -0.895389901526958 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10419.334 -10419.334 -10507.455 -10507.455 341.03926 341.03926 28103.906 28103.906 -1434.1269 -1434.1269 79000 -10419.684 -10419.684 -10507.14 -10507.14 338.46227 338.46227 28123.176 28123.176 -2413.0233 -2413.0233 Loop time of 88.7339 on 1 procs for 1000 steps with 2000 atoms Performance: 0.974 ns/day, 24.648 hours/ns, 11.270 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.478 | 88.478 | 88.478 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025609 | 0.025609 | 0.025609 | 0.0 | 0.03 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.19942 | 0.19942 | 0.19942 | 0.0 | 0.22 Other | | 0.03097 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195944.0 ave 195944 max 195944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195944 Ave neighs/atom = 97.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.341946990783, Press = -0.80001187084864 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10419.684 -10419.684 -10507.14 -10507.14 338.46227 338.46227 28123.176 28123.176 -2413.0233 -2413.0233 80000 -10421.719 -10421.719 -10508.878 -10508.878 337.31511 337.31511 28130.055 28130.055 -3088.0639 -3088.0639 Loop time of 89.5253 on 1 procs for 1000 steps with 2000 atoms Performance: 0.965 ns/day, 24.868 hours/ns, 11.170 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.256 | 89.256 | 89.256 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045785 | 0.045785 | 0.045785 | 0.0 | 0.05 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.2127 | 0.2127 | 0.2127 | 0.0 | 0.24 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195656.0 ave 195656 max 195656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195656 Ave neighs/atom = 97.828000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.343577726582, Press = -0.217822789360481 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10421.719 -10421.719 -10508.878 -10508.878 337.31511 337.31511 28130.055 28130.055 -3088.0639 -3088.0639 81000 -10425.137 -10425.137 -10509.193 -10509.193 325.30561 325.30561 28100.691 28100.691 -1693.3821 -1693.3821 Loop time of 89.623 on 1 procs for 1000 steps with 2000 atoms Performance: 0.964 ns/day, 24.895 hours/ns, 11.158 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.354 | 89.354 | 89.354 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045885 | 0.045885 | 0.045885 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.17059 | 0.17059 | 0.17059 | 0.0 | 0.19 Other | | 0.05242 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195706.0 ave 195706 max 195706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195706 Ave neighs/atom = 97.853000 Neighbor list builds = 0 Dangerous builds = 0 28071.0657121632 LAMMPS calculation completed