LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.79139 5.79139 5.79139 Created orthogonal box = (0 0 0) to (57.9139 57.9139 57.9139) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.00068593 secs Initial system volume: 194243.936722195 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 = 21.5283 ghost atom cutoff = 21.5283 binsize = 10.7642, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 21.5283 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) = 6.659 | 6.659 | 6.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1497.9773 -1497.9773 -1563.389 -1563.389 253.15 253.15 194243.94 194243.94 359.68842 359.68842 1000 -1414.0099 -1414.0099 -1481.0999 -1481.0999 259.64552 259.64552 206749.12 206749.12 -9.8475135 -9.8475135 Loop time of 46.3047 on 1 procs for 1000 steps with 2000 atoms Performance: 1.866 ns/day, 12.862 hours/ns, 21.596 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.689 | 45.689 | 45.689 | 0.0 | 98.67 Neigh | 0.30946 | 0.30946 | 0.30946 | 0.0 | 0.67 Comm | 0.11433 | 0.11433 | 0.11433 | 0.0 | 0.25 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16047 | 0.16047 | 0.16047 | 0.0 | 0.35 Other | | 0.03107 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 797492 ave 797492 max 797492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797492 Ave neighs/atom = 398.746 Neighbor list builds = 7 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) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1414.0099 -1414.0099 -1481.0999 -1481.0999 259.64552 259.64552 206749.12 206749.12 -9.8475135 -9.8475135 2000 -1428.0223 -1428.0223 -1494.8278 -1494.8278 258.54389 258.54389 205809.79 205809.79 -31.617093 -31.617093 Loop time of 37.7113 on 1 procs for 1000 steps with 2000 atoms Performance: 2.291 ns/day, 10.475 hours/ns, 26.517 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.179 | 37.179 | 37.179 | 0.0 | 98.59 Neigh | 0.23609 | 0.23609 | 0.23609 | 0.0 | 0.63 Comm | 0.12585 | 0.12585 | 0.12585 | 0.0 | 0.33 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.137 | 0.137 | 0.137 | 0.0 | 0.36 Other | | 0.03284 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8670 ave 8670 max 8670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800662 ave 800662 max 800662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800662 Ave neighs/atom = 400.331 Neighbor list buiilds = 7 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) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1415.2538 -1415.2538 -1487.4476 -1487.4476 279.39756 279.39756 206908.2 206908.2 -33.525201 -33.525201 3000 -1416.3869 -1416.3869 -1485.0492 -1485.0492 265.73032 265.73032 206747.64 206747.64 -18.877316 -18.877316 Loop time of 48.6897 on 1 procs for 1000 steps with 2000 atoms Performance: 1.775 ns/day, 13.525 hours/ns, 20.538 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.979 | 47.979 | 47.979 | 0.0 | 98.54 Neigh | 0.43252 | 0.43252 | 0.43252 | 0.0 | 0.89 Comm | 0.11207 | 0.11207 | 0.11207 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14794 | 0.14794 | 0.14794 | 0.0 | 0.30 Other | | 0.01785 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8651 ave 8651 max 8651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 797278 ave 797278 max 797278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797278 Ave neighs/atom = 398.639 Neighbor list builds = 7 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) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1416.3869 -1416.3869 -1485.0492 -1485.0492 265.73032 265.73032 206747.64 206747.64 -18.877316 -18.877316 4000 -1414.9429 -1414.9429 -1483.8963 -1483.8963 266.85675 266.85675 205960.25 205960.25 45.629829 45.629829 Loop time of 42.6488 on 1 procs for 1000 steps with 2000 atoms Performance: 2.026 ns/day, 11.847 hours/ns, 23.447 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.938 | 41.938 | 41.938 | 0.0 | 98.33 Neigh | 0.35021 | 0.35021 | 0.35021 | 0.0 | 0.82 Comm | 0.1433 | 0.1433 | 0.1433 | 0.0 | 0.34 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.19905 | 0.19905 | 0.19905 | 0.0 | 0.47 Other | | 0.01773 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8613 ave 8613 max 8613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 796084 ave 796084 max 796084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796084 Ave neighs/atom = 398.042 Neighbor list builds = 6 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) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1414.9429 -1414.9429 -1483.8963 -1483.8963 266.85675 266.85675 205960.25 205960.25 45.629829 45.629829 5000 -1415.6857 -1415.6857 -1486.3728 -1486.3728 273.5666 273.5666 206728.24 206728.24 -22.493472 -22.493472 Loop time of 37.5301 on 1 procs for 1000 steps with 2000 atoms Performance: 2.302 ns/day, 10.425 hours/ns, 26.645 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.014 | 37.014 | 37.014 | 0.0 | 98.62 Neigh | 0.21318 | 0.21318 | 0.21318 | 0.0 | 0.57 Comm | 0.10928 | 0.10928 | 0.10928 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17565 | 0.17565 | 0.17565 | 0.0 | 0.47 Other | | 0.01838 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8627 ave 8627 max 8627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795182 ave 795182 max 795182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795182 Ave neighs/atom = 397.591 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 269.166629517021, Press = -41.6080962955898 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1415.6857 -1415.6857 -1486.3728 -1486.3728 273.5666 273.5666 206728.24 206728.24 -22.493472 -22.493472 6000 -1412.8386 -1412.8386 -1484.8871 -1484.8871 278.83487 278.83487 206772.48 206772.48 -9.5609868 -9.5609868 Loop time of 38.1216 on 1 procs for 1000 steps with 2000 atoms Performance: 2.266 ns/day, 10.589 hours/ns, 26.232 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.545 | 37.545 | 37.545 | 0.0 | 98.49 Neigh | 0.31879 | 0.31879 | 0.31879 | 0.0 | 0.84 Comm | 0.09946 | 0.09946 | 0.09946 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13948 | 0.13948 | 0.13948 | 0.0 | 0.37 Other | | 0.01867 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8652 ave 8652 max 8652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 796162 ave 796162 max 796162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796162 Ave neighs/atom = 398.081 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 272.646733647571, Press = -4.29717536792385 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1412.8386 -1412.8386 -1484.8871 -1484.8871 278.83487 278.83487 206772.48 206772.48 -9.5609868 -9.5609868 7000 -1416.134 -1416.134 -1485.9997 -1485.9997 270.38738 270.38738 206642.65 206642.65 -20.515161 -20.515161 Loop time of 40.0659 on 1 procs for 1000 steps with 2000 atoms Performance: 2.156 ns/day, 11.129 hours/ns, 24.959 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 | 39.393 | 39.393 | 39.393 | 0.0 | 98.32 Neigh | 0.36843 | 0.36843 | 0.36843 | 0.0 | 0.92 Comm | 0.10903 | 0.10903 | 0.10903 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.17719 | 0.17719 | 0.17719 | 0.0 | 0.44 Other | | 0.01792 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8684 ave 8684 max 8684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795054 ave 795054 max 795054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795054 Ave neighs/atom = 397.527 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 272.625552232654, Press = -2.1644858499154 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1416.134 -1416.134 -1485.9997 -1485.9997 270.38738 270.38738 206642.65 206642.65 -20.515161 -20.515161 8000 -1413.8138 -1413.8138 -1484.6869 -1484.6869 274.28654 274.28654 207666.85 207666.85 -86.028616 -86.028616 Loop time of 42.2165 on 1 procs for 1000 steps with 2000 atoms Performance: 2.047 ns/day, 11.727 hours/ns, 23.687 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 | 41.625 | 41.625 | 41.625 | 0.0 | 98.60 Neigh | 0.29001 | 0.29001 | 0.29001 | 0.0 | 0.69 Comm | 0.074085 | 0.074085 | 0.074085 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19671 | 0.19671 | 0.19671 | 0.0 | 0.47 Other | | 0.03085 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8664 ave 8664 max 8664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793854 ave 793854 max 793854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793854 Ave neighs/atom = 396.927 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.157628476131, Press = 0.676550114950007 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1413.8138 -1413.8138 -1484.6869 -1484.6869 274.28654 274.28654 207666.85 207666.85 -86.028616 -86.028616 9000 -1411.1677 -1411.1677 -1482.9461 -1482.9461 277.78975 277.78975 206891.05 206891.05 -8.1561044 -8.1561044 Loop time of 40.3124 on 1 procs for 1000 steps with 2000 atoms Performance: 2.143 ns/day, 11.198 hours/ns, 24.806 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 | 39.675 | 39.675 | 39.675 | 0.0 | 98.42 Neigh | 0.28858 | 0.28858 | 0.28858 | 0.0 | 0.72 Comm | 0.11367 | 0.11367 | 0.11367 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2047 | 0.2047 | 0.2047 | 0.0 | 0.51 Other | | 0.03035 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8663 ave 8663 max 8663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 798602 ave 798602 max 798602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798602 Ave neighs/atom = 399.301 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.494974632538, Press = 2.53977879258688 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1411.1677 -1411.1677 -1482.9461 -1482.9461 277.78975 277.78975 206891.05 206891.05 -8.1561044 -8.1561044 10000 -1415.779 -1415.779 -1486.554 -1471.6104 317.91084 317.91084 209771.83 209771.83 -83.197392 -83.197392 Loop time of 45.0351 on 1 procs for 1000 steps with 2000 atoms Performance: 1.919 ns/day, 12.510 hours/ns, 22.205 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.387 | 44.387 | 44.387 | 0.0 | 98.56 Neigh | 0.36578 | 0.36578 | 0.36578 | 0.0 | 0.81 Comm | 0.072786 | 0.072786 | 0.072786 | 0.0 | 0.16 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.17907 | 0.17907 | 0.17907 | 0.0 | 0.40 Other | | 0.03056 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8544 ave 8544 max 8544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 782782 ave 782782 max 782782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782782 Ave neighs/atom = 391.391 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.240548281428, Press = -3.00984396085298 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1389.4651 -1389.4651 -1471.6104 -1471.6104 317.91084 317.91084 209771.83 209771.83 -83.197392 -83.197392 11000 -1391.1628 -1391.1628 -1468.9711 -1468.9711 301.12615 301.12615 209465.86 209465.86 -69.310266 -69.310266 Loop time of 38.532 on 1 procs for 1000 steps with 2000 atoms Performance: 2.242 ns/day, 10.703 hours/ns, 25.952 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.947 | 37.947 | 37.947 | 0.0 | 98.48 Neigh | 0.30941 | 0.30941 | 0.30941 | 0.0 | 0.80 Comm | 0.090544 | 0.090544 | 0.090544 | 0.0 | 0.23 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.14993 | 0.14993 | 0.14993 | 0.0 | 0.39 Other | | 0.0354 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8583 ave 8583 max 8583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788806 ave 788806 max 788806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788806 Ave neighs/atom = 394.403 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.542478109069, Press = 0.010993358196815 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1391.1628 -1391.1628 -1468.9711 -1468.9711 301.12615 301.12615 209465.86 209465.86 -69.310266 -69.310266 12000 -1397.2746 -1397.2746 -1476.0492 -1476.0492 304.8661 304.8661 207027.77 207027.77 59.82256 59.82256 Loop time of 37.3282 on 1 procs for 1000 steps with 2000 atoms Performance: 2.315 ns/day, 10.369 hours/ns, 26.789 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.702 | 36.702 | 36.702 | 0.0 | 98.32 Neigh | 0.33636 | 0.33636 | 0.33636 | 0.0 | 0.90 Comm | 0.10301 | 0.10301 | 0.10301 | 0.0 | 0.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15586 | 0.15586 | 0.1643 | 0.0 | 0.46 Other | | 0.01804 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8639 ave 8639 max 8639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791810 ave 791810 max 791810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791810 Ave neighs/atom = 395.905 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.480540944564, Press = -0.373315296465495 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1401.3492 -1401.3492 -1477.3552 -1477.3552 294.15106 294.15106 208210.37 208210.37 -47.038867 -47.038867 13000 -1403.6191 -1403.6191 -1479.3266 -1479.3266 292.99608 292.99608 206788.09 206788.09 41.971003 41.971003 Loop time of 47.881 on 1 procs for 1000 steps with 2000 atoms Performance: 1.804 ns/day, 13.300 hours/ns, 20.885 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.083 | 47.083 | 47.083 | 0.0 | 98.33 Neigh | 0.43907 | 0.43907 | 0.43907 | 0.0 | 0.92 Comm | 0.10143 | 0.10143 | 0.10143 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22501 | 0.22501 | 0.22501 | 0.0 | 0.47 Other | | 0.0328 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8654 ave 8654 max 8654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795258 ave 795258 max 795258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795258 Ave neighs/atom = 397.629 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.605363278225, Press = -1.19298425946466 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1403.6191 -1403.6191 -1479.3266 -1479.3266 292.99608 292.99608 206788.09 206788.09 41.971003 41.971003 14000 -1404.3378 -1404.3378 -1478.7479 -1478.7479 287.97492 287.97492 207783 207783 -31.488148 -31.488148 Loop time of 37.7011 on 1 procs for 1000 steps with 2000 atoms Performance: 2.292 ns/day, 10.473 hours/ns, 26.524 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.145 | 37.145 | 37.145 | 0.0 | 98.53 Neigh | 0.27039 | 0.27039 | 0.27039 | 0.0 | 0.72 Comm | 0.1001 | 0.1001 | 0.1001 | 0.0 | 0.27 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.16768 | 0.16768 | 0.16768 | 0.0 | 0.44 Other | | 0.01775 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8661 ave 8661 max 8661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790156 ave 790156 max 790156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790156 Ave neighs/atom = 395.078 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.597238635327, Press = -1.02942103655077 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1404.3378 -1404.3378 -1478.7479 -1478.7479 287.97492 287.97492 207783 207783 -31.488148 -31.488148 15000 -1403.6691 -1403.6691 -1479.1787 -1479.1787 292.22975 292.22975 207792.73 207792.73 -32.589211 -32.589211 Loop time of 35.7104 on 1 procs for 1000 steps with 2000 atoms Performance: 2.419 ns/day, 9.920 hours/ns, 28.003 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.17 | 35.17 | 35.17 | 0.0 | 98.49 Neigh | 0.25145 | 0.25145 | 0.25145 | 0.0 | 0.70 Comm | 0.13106 | 0.13106 | 0.13106 | 0.0 | 0.37 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14005 | 0.14005 | 0.14005 | 0.0 | 0.39 Other | | 0.01789 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8656 ave 8656 max 8656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790950 ave 790950 max 790950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790950 Ave neighs/atom = 395.475 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.676973089588, Press = -0.946454134326914 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1403.6691 -1403.6691 -1479.1787 -1479.1787 292.22975 292.22975 207792.73 207792.73 -32.589211 -32.589211 16000 -1405.2671 -1405.2671 -1479.2525 -1479.2525 286.3313 286.3313 207972.52 207972.52 -52.728092 -52.728092 Loop time of 37.4351 on 1 procs for 1000 steps with 2000 atoms Performance: 2.308 ns/day, 10.399 hours/ns, 26.713 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.852 | 36.852 | 36.852 | 0.0 | 98.44 Neigh | 0.30383 | 0.30383 | 0.30383 | 0.0 | 0.81 Comm | 0.12237 | 0.12237 | 0.12237 | 0.0 | 0.33 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.13874 | 0.13874 | 0.13874 | 0.0 | 0.37 Other | | 0.01817 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8646 ave 8646 max 8646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790340 ave 790340 max 790340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790340 Ave neighs/atom = 395.17 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.610679138721, Press = -0.871630058551711 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1405.2671 -1405.2671 -1479.2525 -1479.2525 286.3313 286.3313 207972.52 207972.52 -52.728092 -52.728092 17000 -1402.7829 -1402.7829 -1479.9723 -1479.9723 298.73087 298.73087 207315.25 207315.25 11.768837 11.768837 Loop time of 34.3402 on 1 procs for 1000 steps with 2000 atoms Performance: 2.516 ns/day, 9.539 hours/ns, 29.120 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.771 | 33.771 | 33.771 | 0.0 | 98.34 Neigh | 0.33018 | 0.33018 | 0.33018 | 0.0 | 0.96 Comm | 0.074507 | 0.074507 | 0.074507 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14626 | 0.14626 | 0.14626 | 0.0 | 0.43 Other | | 0.01799 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8640 ave 8640 max 8640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793238 ave 793238 max 793238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793238 Ave neighs/atom = 396.619 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.485078992856, Press = 0.247913034701941 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1402.7829 -1402.7829 -1479.9723 -1479.9723 298.73087 298.73087 207315.25 207315.25 11.768837 11.768837 18000 -1401.4092 -1401.4092 -1478.5253 -1478.5253 298.44725 298.44725 205405.52 205405.52 161.18013 161.18013 Loop time of 35.3272 on 1 procs for 1000 steps with 2000 atoms Performance: 2.446 ns/day, 9.813 hours/ns, 28.307 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.783 | 34.783 | 34.783 | 0.0 | 98.46 Neigh | 0.28491 | 0.28491 | 0.28491 | 0.0 | 0.81 Comm | 0.1044 | 0.1044 | 0.1044 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13666 | 0.13666 | 0.13666 | 0.0 | 0.39 Other | | 0.01824 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8643 ave 8643 max 8643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 799086 ave 799086 max 799086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799086 Ave neighs/atom = 399.543 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.507817357727, Press = -0.846955284195844 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1401.4092 -1401.4092 -1478.5253 -1478.5253 298.44725 298.44725 205405.52 205405.52 161.18013 161.18013 19000 -1403.1485 -1403.1485 -1479.0696 -1479.0696 293.82278 293.82278 208235.68 208235.68 -60.428195 -60.428195 Loop time of 38.9682 on 1 procs for 1000 steps with 2000 atoms Performance: 2.217 ns/day, 10.825 hours/ns, 25.662 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 | 38.328 | 38.328 | 38.328 | 0.0 | 98.36 Neigh | 0.33517 | 0.33517 | 0.33517 | 0.0 | 0.86 Comm | 0.098306 | 0.098306 | 0.098306 | 0.0 | 0.25 Output | 0.013063 | 0.013063 | 0.013063 | 0.0 | 0.03 Modify | 0.16266 | 0.16266 | 0.16266 | 0.0 | 0.42 Other | | 0.03077 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8616 ave 8616 max 8616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789408 ave 789408 max 789408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789408 Ave neighs/atom = 394.704 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.563282570117, Press = -0.484981543082347 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1403.1485 -1403.1485 -1479.0696 -1479.0696 293.82278 293.82278 208235.68 208235.68 -60.428195 -60.428195 20000 -1403.7269 -1403.7269 -1480.64 -1480.64 297.66137 297.66137 206714.48 206714.48 46.666261 46.666261 Loop time of 34.2445 on 1 procs for 1000 steps with 2000 atoms Performance: 2.523 ns/day, 9.512 hours/ns, 29.202 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.781 | 33.781 | 33.781 | 0.0 | 98.65 Neigh | 0.2358 | 0.2358 | 0.2358 | 0.0 | 0.69 Comm | 0.07282 | 0.07282 | 0.07282 | 0.0 | 0.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13604 | 0.13604 | 0.13604 | 0.0 | 0.40 Other | | 0.01882 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8655 ave 8655 max 8655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 796602 ave 796602 max 796602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796602 Ave neighs/atom = 398.301 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.436936988528, Press = -0.107819235014854 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1403.7269 -1403.7269 -1480.64 -1480.64 297.66137 297.66137 206714.48 206714.48 46.666261 46.666261 21000 -1400.503 -1400.503 -1478.0281 -1478.0281 300.0304 300.0304 206385.4 206385.4 91.697377 91.697377 Loop time of 29.1864 on 1 procs for 1000 steps with 2000 atoms Performance: 2.960 ns/day, 8.107 hours/ns, 34.263 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.735 | 28.735 | 28.735 | 0.0 | 98.45 Neigh | 0.23524 | 0.23524 | 0.23524 | 0.0 | 0.81 Comm | 0.074142 | 0.074142 | 0.074142 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12398 | 0.12398 | 0.12398 | 0.0 | 0.42 Other | | 0.018 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8670 ave 8670 max 8670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795336 ave 795336 max 795336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795336 Ave neighs/atom = 397.668 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.366366934318, Press = -0.471464423947043 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1400.503 -1400.503 -1478.0281 -1478.0281 300.0304 300.0304 206385.4 206385.4 91.697377 91.697377 22000 -1406.905 -1406.905 -1480.6606 -1480.6606 285.44188 285.44188 207922.74 207922.74 -62.040516 -62.040516 Loop time of 34.9592 on 1 procs for 1000 steps with 2000 atoms Performe: 2.942 ns/day, 8.157 hours/ns, 34.056 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.942 | 28.942 | 28.942 | 0.0 | 98.57 Neigh | 0.20628 | 0.20628 | 0.20628 | 0.0 | 0.70 Comm | 0.073374 | 0.073374 | 0.073374 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12391 | 0.12391 | 0.12391 | 0.0 | 0.42 Other | | 0.01743 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8561 ave 8561 max 8561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790760 ave 790760 max 790760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790760 Ave neighs/atom = 395.38 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 313.203706454887, Press = -0.642902654970035 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1390.1114 -1390.1114 -1469.7441 -1469.7441 308.18657 308.18657 208017.22 208017.22 42.433992 42.433992 23000 -1390.5271 -1390.5271 -1473.6983 -1473.6983 321.88109 321.88109 208401.3 208401.3 2.6134324 2.6134324 Loop time of 30.6762 on 1 procs for 1000 steps with 2000 atoms Performance: 2.817 ns/day, 8.521 hours/ns, 32.599 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.209 | 30.209 | 30.209 | 0.0 | 98.48 Neigh | 0.23658 | 0.23658 | 0.23658 | 0.0 | 0.77 Comm | 0.073977 | 0.073977 | 0.073977 | 0.0 | 0.24 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.1383 | 0.1383 | 0.1383 | 0.0 | 0.45 Other | | 0.01812 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8590 ave 8590 max 8590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786248 ave 786248 max 786248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786248 Ave neighs/atom = 393.124 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 313.283033587832, Press = -0.825885941667643 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1390.5271 -1390.5271 -1473.6983 -1473.6983 321.88109 321.88109 208401.3 208401.3 2.6134324 2.6134324 24000 -1390.0145 -1390.0145 -1471.7146 -1471.7146 316.18783 316.18783 208511.45 208511.45 9.8749351 9.8749351 Loop time of 31.232 on 1 procs for 1000 steps with 2000 atoms Performance: 2.766 ns/day, 8.676 hours/ns, 32.018 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.661 | 30.661 | 30.661 | 0.0 | 98.17 Neigh | 0.33863 | 0.33863 | 0.33863 | 0.0 | 1.08 Comm | 0.074729 | 0.074729 | 0.074729 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13952 | 0.13952 | 0.13952 | 0.0 | 0.45 Other | | 0.01817 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8592 ave 8592 max 8592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788572 ave 788572 max 788572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788572 Ave neighs/atom = 394.286 Neighbor list builds = 8 Dangerous builds = 0 208518.753253085 LAMMPS calculation completed