LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04999 4.04999 4.04999 Created orthogonal box = (0 0 0) to (40.4999 40.4999 40.4999) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.020483 secs Reading potential file ./SM_667696763561_000-files/b'AlCu.adp' with DATE: 2011-06-20 Initial system volume: 66429.8590509824 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13298.805 -13298.805 -13440 -13440 273.15 273.15 66429.859 66429.859 2270.2453 2270.2453 1000 -13151.258 -13151.258 -13302.589 -13302.589 292.75995 292.75995 67087.792 67087.792 199.78259 199.78259 Loop time of 57.2308 on 1 procs for 1000 steps with 4000 atoms Performance: 1.510 ns/day, 15.897 hours/ns, 17.473 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.511 | 56.511 | 56.511 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17209 | 0.17209 | 0.17209 | 0.0 | 0.30 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.46656 | 0.46656 | 0.46656 | 0.0 | 0.82 Other | | 0.08072 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280000 ave 280000 max 280000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280000 Ave neighs/atom = 70 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) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13151.258 -13151.258 -13302.589 -13302.589 292.75995 292.75995 67087.792 67087.792 199.78259 199.78259 2000 -13159.48 -13159.48 -13299.798 -13299.798 271.45512 271.45512 67142.698 67142.698 -753.63616 -753.63616 Loop time of 58.8259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.469 ns/day, 16.341 hours/ns, 16.999 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.12 | 58.12 | 58.12 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1195 | 0.1195 | 0.1195 | 0.0 | 0.20 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.45568 | 0.45568 | 0.45568 | 0.0 | 0.77 Other | | 0.1304 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8094 ave 8094 max 8094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 279086 ave 279086 max 279086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279086 Ave neighs/atom = 69.7715 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) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13159.48 -13159.48 -13299.798 -13299.798 271.45512 271.45512 67142.698 67142.698 -753.63616 -753.63616 3000 -13159.533 -13159.533 -13298.752 -13298.752 269.32958 269.32958 67094.312 67094.312 -6.3526973 -6.3526973 Loop time of 58.8189 on 1 procs for 1000 steps with 4000 atoms Performance: 1.469 ns/day, 16.339 hours/ns, 17.001 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.909 | 57.909 | 57.909 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15715 | 0.15715 | 0.15715 | 0.0 | 0.27 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.66454 | 0.66454 | 0.66454 | 0.0 | 1.13 Other | | 0.08796 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8091 ave 8091 max 8091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278928 ave 278928 max 278928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278928 Ave neighs/atom = 69.732 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) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13159.533 -13159.533 -13298.752 -13298.752 269.32958 269.32958 67094.312 67094.312 -6.3526973 -6.3526973 4000 -13155.103 -13155.103 -13299.372 -13299.372 279.09865 279.09865 67059.884 67059.884 486.67745 486.67745 Loop time of 58.6268 on 1 procs for 1000 steps with 4000 atoms Performance: 1.474 ns/day, 16.285 hours/ns, 17.057 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.889 | 57.889 | 57.889 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11393 | 0.11393 | 0.11393 | 0.0 | 0.19 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.53466 | 0.53466 | 0.53466 | 0.0 | 0.91 Other | | 0.0887 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8098 ave 8098 max 8098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278991 ave 278991 max 278991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278991 Ave neighs/atom = 69.7477 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) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13155.103 -13155.103 -13299.372 -13299.372 279.09865 279.09865 67059.884 67059.884 486.67745 486.67745 5000 -13161.079 -13161.079 -13300.601 -13300.601 269.91494 269.91494 67079.034 67079.034 69.539139 69.539139 Loop time of 58.6706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.473 ns/day, 16.297 hours/ns, 17.044 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -- Pair | 57.838 | 57.838 | 57.838 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20981 | 0.20981 | 0.20981 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45403 | 0.45403 | 0.45403 | 0.0 | 0.78 Other | | 0.04052 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8070 ave 8070 max 8070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278933 ave 278933 max 278933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278933 Ave neighs/atom = 69.7332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.094419514279, Press = 447.441195304005 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13140.218 -13140.218 -13291.068 -13291.068 291.83133 291.83133 67145.015 67145.015 -32.474772 -32.474772 6000 -13134.593 -13134.593 -13287.123 -13287.123 295.07896 295.07896 67202.383 67202.383 -430.51613 -430.51613 Loop time of 57.1556 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.877 hours/ns, 17.496 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.443 | 56.443 | 56.443 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070195 | 0.070195 | 0.070195 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.60159 | 0.60159 | 0.60159 | 0.0 | 1.05 Other | | 0.04093 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8076 ave 8076 max 8076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278982 ave 278982 max 278982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278982 Ave neighs/atom = 69.7455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.805700182987, Press = 53.1779972633522 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13134.593 -13134.593 -13287.123 -13287.123 295.07896 295.07896 67202.383 67202.383 -430.51613 -430.51613 7000 -13140.798 -13140.798 -13292.957 -13292.957 294.36095 294.36095 67228.481 67228.481 -1174.1144 -1174.1144 Loop time of 55.8735 on 1 procs for 1000 steps with 4000 atoms Performance: 1.546 ns/day, 15.520 hours/ns, 17.898 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.264 | 55.264 | 55.264 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17017 | 0.17017 | 0.17017 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39897 | 0.39897 | 0.39897 | 0.0 | 0.71 Other | | 0.04032 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8042 ave 8042 max 8042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278902 ave 278902 max 278902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278902 Ave neighs/atom = 69.7255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.040295859086, Press = 24.6751960194622 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13140.798 -13140.798 -13292.957 -13292.957 294.36095 294.36095 67228.481 67228.481 -1174.1144 -1174.1144 8000 -13135.206 -13135.206 -13286.319 -13286.319 292.33768 292.33768 67216.714 67216.714 -730.0419 -730.0419 Loop time of 54.3722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.103 hours/ns, 18.392 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.592 | 53.592 | 53.592 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22049 | 0.22049 | 0.22049 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49908 | 0.49908 | 0.49908 | 0.0 | 0.92 Other | | 0.06056 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278890 ave 278890 max 278890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278890 Ave neighs/atom = 69.7225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.756134029423, Press = 9.45316892277567 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13135.206 -13135.206 -13286.319 -13286.319 292.33768 292.33768 67216.714 67216.714 -730.0419 -730.0419 9000 -13140.482 -13140.482 -13291.256 -13291.256 291.68257 291.68257 67176.765 67176.765 -389.38361 -389.38361 Loop time of 54.8226 on 1 procs for 1000 steps with 4000 atoms Performance: 1.576 ns/day, 15.229 hours/ns, 18.241 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.212 | 54.212 | 54.212 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14998 | 0.14998 | 0.14998 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39977 | 0.39977 | 0.39977 | 0.0 | 0.73 Other | | 0.06061 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8037 ave 8037 max 8037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278878 ave 278878 max 278878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278878 Ave neighs/atom = 69.7195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.493215835795, Press = 4.80536390570138 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13140.482 -13140.482 -13291.256 -13291.256 291.68257 291.68257 67176.765 67176.765 -389.38361 -389.38361 10000 -13134.756 -13134.756 -13286.83 -13286.83 294.1975 294.1975 67180.332 67180.332 -193.61968 -193.61968 Loop time of 54.8162 on 1 procs for 1000 steps with 4000 atoms Performance: 1.576 ns/day, 15.227 hours/ns, 18.243 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.145 | 54.145 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15589 | 0.15589 | 0.15589 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39 | 0.39 | 0.39 | 0.0 | 0.74 Other | | 0.07077 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8087 ave 8087 max 8087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278994 ave 278994 max 278994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278994 Ave neighs/atom = 69.7485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.61959411536, Press = -0.274396455818783 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13113.861 -13113.861 -13277.083 -13277.083 315.76301 315.76301 67205.107 67205.107 232.33274 232.33274 11000 -13117.977 -13117.977 -13278.666 -13278.666 310.86446 310.86446 67208.922 67208.922 -27.505582 -27.505582 Loop time of 53.9809 on 1 procs for 1000 steps with 4000 atoms Performance: 1.601 ns/day, 14.995 hours/ns, 18.525 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.291 | 53.291 | 53.291 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10945 | 0.10945 | 0.10945 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54023 | 0.54023 | 0.54023 | 0.0 | 1.00 Other | | 0.04063 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8024 ave 8024 max 8024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278899 ave 278899 max 278899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278899 Ave neighs/atom = 69.7248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.587205579262, Press = 0.63167744733661 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13117.977 -13117.977 -13278.666 -13278.666 310.86446 310.86446 67208.922 67208.922 -27.505582 -27.505582 12000 -13116.667 -13116.667 -13278.75 -13278.75 313.56181 313.56181 67199.192 67199.192 159.11 159.11 Loop time of 53.4678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.616 ns/day, 14.852 hours/ns, 18.703 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.819 | 52.819 | 52.819 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10955 | 0.10955 | 0.10955 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45871 | 0.45871 | 0.45871 | 0.0 | 0.86 Other | | 0.08092 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8041 ave 8041 max 8041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278809 ave 278809 max 278809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278809 Ave neighs/atom = 69.7023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.635458956224, Press = 0.00925482958710108 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13116.667 -13116.667 -13278.75 -13278.75 313.56181 313.56181 67199.192 67199.192 159.11 159.11 13000 -13114.314 -13114.314 -13278.773 -13278.773 318.15826 318.15826 67185.604 67185.604 311.03337 311.03337 Loop time of 48.5786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.779 ns/day, 13.494 hours/ns, 20.585 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.879 | 47.879 | 47.879 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16937 | 0.16937 | 0.16937 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42963 | 0.42963 | 0.42963 | 0.0 | 0.88 Other | | 0.1006 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8023 ave 8023 max 8023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278881 ave 278881 max 278881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278881 Ave neighs/atom = 69.7202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403289959794, Press = -0.179928050381076 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13114.314 -13114.314 -13278.773 -13278.773 318.15826 318.15826 67185.604 67185.604 311.03337 311.03337 14000 -13122.692 -13122.692 -13279.879 -13279.879 304.08832 304.08832 67108.606 67108.606 1077.9459 1077.9459 Loop time of 45.3844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.607 hours/ns, 22.034 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.778 | 44.778 | 44.778 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099113 | 0.099113 | 0.099113 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48692 | 0.48692 | 0.48692 | 0.0 | 1.07 Other | | 0.02046 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7999 ave 7999 max 7999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278942 ave 278942 max 278942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278942 Ave neighs/atom = 69.7355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.181929745166, Press = -1.48105282240239 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13122.692 -13122.692 -13279.879 -13279.879 304.08832 304.08832 67108.606 67108.606 1077.9459 1077.9459 15000 -13116.241 -13116.241 -13280.345 -13280.345 317.4708 317.4708 67185.041 67185.041 244.96911 244.96911 Loop time of 41.8835 on 1 procs for 1000 steps with 4000 atoms Performance: 2.063 ns/day, 11.634 hours/ns, 23.876 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.399 | 41.399 | 41.399 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16913 | 0.16913 | 0.16913 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27476 | 0.27476 | 0.27476 | 0.0 | 0.66 Other | | 0.04076 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8049 ave 8049 max 8049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 279080 ave 279080 max 279080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279080 Ave neighs/atom = 69.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.166555084677, Press = -3.44069769149449 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13116.241 -13116.241 -13280.345 -13280.345 317.4708 317.4708 67185.041 67185.041 244.96911 244.96911 16000 -13113.456 -13113.456 -13274.515 -13274.515 311.57929 311.57929 67249.159 67249.159 -297.02697 -297.02697 Loop time of 38.9372 on 1 procs for 1000 steps with 4000 atoms Performance: 2.219 ns/day, 10.816 hours/ns, 25.682 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.569 | 38.569 | 38.569 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089198 | 0.089198 | 0.089198 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23856 | 0.23856 | 0.23856 | 0.0 | 0.61 Other | | 0.04056 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8022 ave 8022 max 8022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278920 ave 278920 max 278920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278920 Ave neighs/atom = 69.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.128640950941, Press = -3.30534553653622 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13113.456 -13113.456 -13274.515 -13274.515 311.57929 311.57929 67249.159 67249.159 -297.02697 -297.02697 17000 -13116.067 -13116.067 -13279.042 -13279.042 315.28741 315.28741 67305.251 67305.251 -1161.5457 -1161.5457 Loop time of 37.9243 on 1 procs for 1000 steps with 4000 atoms Performance: 2.278 ns/day, 10.535 hours/ns, 26.368 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 | 37.395 | 37.395 | 37.395 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17034 | 0.17034 | 0.17034 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31874 | 0.31874 | 0.31874 | 0.0 | 0.84 Other | | 0.04049 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8056 ave 8056 max 8056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278853 ave 278853 max 278853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278853 Ave neighs/atom = 69.7133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.039940004666, Press = -1.95476128567941 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13138.148 -13138.148 -13288.655 -13288.655 291.1664 291.1664 67077.101 67077.101 876.09673 876.09673 18000 -13132.17 -13132.17 -13286.154 -13286.154 297.89177 297.89177 67138.546 67138.546 395.50522 395.50522 Loop time of 37.439 on 1 procs for 1000 steps with 4000 atoms Performance: 2.308 ns/day, 10.400 hours/ns, 26.710 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 | 37.009 | 37.009 | 37.009 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090018 | 0.090018 | 0.090018 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29982 | 0.29982 | 0.29982 | 0.0 | 0.80 Other | | 0.04043 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8072 ave 8072 max 8072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278985 ave 278985 max 278985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278985 Ave neighs/atom = 69.7463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.619427040208, Press = 2.81530208983939 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13132.17 -13132.17 -13286.154 -13286.154 297.89177 297.89177 67138.546 67138.546 395.50522 395.50522 19000 -13139.252 -13139.252 -13290.793 -13290.793 293.1662 293.1662 67116.819 67116.819 292.04422 292.04422 Loop time of 42.8363 on 1 procs for 1000 steps with 4000 atoms Performance: 2.017 ns/day, 11.899 hours/ns, 23.345 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.466 | 42.466 | 42.466 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089697 | 0.089697 | 0.089697 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25988 | 0.25988 | 0.25988 | 0.0 | 0.61 Other | | 0.02074 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8027 ave 8027 max 8027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278992 ave 278992 max 278992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278992 Ave neighs/atom = 69.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.603012775545, Press = 2.95693310357562 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13139.252 -13139.252 -13290.793 -13290.793 293.1662 293.1662 67116.819 67116.819 292.04422 292.04422 20000 -13138.289 -13138.289 -13290.148 -13290.148 293.7806 293.7806 67130.492 67130.492 196.54387 196.54387 Loop time of 43.447 on 1 procs for 1000 steps with 4000 atoms Performance: 1.989 ns/day, 12.069 hours/ns, 23.017 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.932 | 42.932 | 42.932 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06991 | 0.06991 | 0.06991 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38431 | 0.38431 | 0.38431 | 0.0 | 0.88 Other | | 0.06057 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8082 ave 8082 max 8082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278990 ave 278990 max 278990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278990 Ave neighs/atom = 69.7475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.67633962889, Press = 4.59057268746962 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13138.289 -13138.289 -13290.148 -13290.148 293.7806 293.7806 67130.492 67130.492 196.54387 196.54387 21000 -13137.287 -13137.287 -13288.871 -13288.871 293.24895 293.24895 67203.497 67203.497 -670.33769 -670.33769 Loop time of 40.403 on 1 procs for 1000 steps with 4000 atoms Performance: 2.138 ns/day, 11.223 hours/ns, 24.751 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.015 | 40.015 | 40.015 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089234 | 0.089234 | 0.089234 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27873 | 0.27873 | 0.27873 | 0.0 | 0.69 Other | | 0.02035 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8026 ave 8026 max 8026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278971 ave 278971 max 278971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278971 Ave neighs/atom = 69.7428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.677033325153, Press = 4.47885790453758 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13137.287 -13137.287 -13288.871 -13288.871 293.24895 293.24895 67203.497 67203.497 -670.33769 -670.33769 22000 -13135.729 -13135.729 -13288.63 -13288.63 295.79795 295.79795 67210.971 67210.971 -716.22386 -716.22386 Loop time of 41.5404 on 1 procs for 1000 steps with 4000 atoms Performance: 2.080 ns/day, 11.539 hours/ns, 24.073 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.15 | 41.15 | 41.15 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11993 | 0.11993 | 0.11993 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24939 | 0.24939 | 0.24939 | 0.0 | 0.60 Other | | 0.02068 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8033 ave 8033 max 8033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278867 ave 278867 max 278867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278867 Ave neighs/atom = 69.7168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.654741657846, Press = 2.53991245312972 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13135.729 -13135.729 -13288.63 -13288.63 295.79795 295.79795 67210.971 67210.971 -716.22386 -716.22386 23000 -13138.027 -13138.027 -13288.078 -13288.078 290.28342 290.28342 67205.411 67205.411 -639.30198 -639.30198 Loop time of 44.9435 on 1 procs for 1000 steps with 4000 atoms Performance: 1.922 ns/day, 12.484 hours/ns, 22.250 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.513 | 44.513 | 44.513 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089614 | 0.089614 | 0.089614 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28076 | 0.28076 | 0.28076 | 0.0 | 0.62 Other | | 0.06052 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8031 ave 8031 max 8031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278868 ave 278868 max 278868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278868 Ave neighs/atom = 69.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.624689052884, Press = 0.975616129192724 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13138.027 -13138.027 -13288.078 -13288.078 290.28342 290.28342 67205.411 67205.411 -639.30198 -639.30198 24000 -13135.62 -13135.62 -13286.851 -13286.851 292.56645 292.56645 67193.438 67193.438 -392.16854 -392.16854 Loop time of 45.1749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.913 ns/day, 12.549 hours/ns, 22.136 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.544 | 44.544 | 44.544 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18011 | 0.18011 | 0.18011 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40997 | 0.40997 | 0.40997 | 0.0 | 0.91 Other | | 0.04081 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8005 ave 8005 max 8005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278912 ave 278912 max 278912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278912 Ave neighs/atom = 69.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.585735175113, Press = 0.874144623253944 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13135.62 -13135.62 -13286.851 -13286.851 292.56645 292.56645 67193.438 67193.438 -392.16854 -392.16854 25000 -13137.414 -13137.414 -13291.204 -13291.204 297.516 297.516 67142.287 67142.287 22.271829 22.271829 Loop time of 45.0279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.919 ns/day, 12.508 hours/ns, 22.208 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.406 | 44.406 | 44.406 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11115 | 0.11115 | 0.11115 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45022 | 0.45022 | 0.45022 | 0.0 | 1.00 Other | | 0.06064 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8042 ave 8042 max 8042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278846 ave 278846 max 278846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278846 Ave neighs/atom = 69.7115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.588405658096, Press = 0.0768564722341572 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13137.414 -13137.414 -13291.204 -13291.204 297.516 297.516 67142.287 67142.287 22.271829 22.271829 26000 -13135.811 -13135.811 -13289.568 -13289.568 297.4526 297.4526 67079.295 67079.295 978.0612 978.0612 Loop time of 44.4316 on 1 procs for 1000 steps with 4000 atoms Performance: 1.945 ns/day, 12.342 hours/ns, 22.507 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.829 | 43.829 | 43.829 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13305 | 0.13305 | 0.13305 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34843 | 0.34843 | 0.34843 | 0.0 | 0.78 Other | | 0.1207 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8072 ave 8072 max 8072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278921 ave 278921 max 278921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278921 Ave neighs/atom = 69.7302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.538932635513, Press = -0.393073593916725 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13135.811 -13135.811 -13289.568 -13289.568 297.4526 297.4526 67079.295 67079.295 978.0612 978.0612 27000 -13143.267 -13143.267 -13291.913 -13291.913 287.56672 287.56672 67027.414 67027.414 1317.2268 1317.2268 Loop time of 45.6396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.893 ns/day, 12.678 hours/ns, 21.911 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.106 | 45.106 | 45.106 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11089 | 0.11089 | 0.11089 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38126 | 0.38126 | 0.38126 | 0.0 | 0.84 Other | | 0.04097 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8104 ave 8104 max 8104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 279016 ave 279016 max 279016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279016 Ave neighs/atom = 69.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.458973270622, Press = 0.511847722763318 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13143.267 -13143.267 -13291.913 -13291.913 287.56672 287.56672 67027.414 67027.414 1317.2268 1317.2268 28000 -13136.998 -13136.998 -13289.297 -13289.297 294.63251 294.63251 67101.12 67101.12 621.66298 621.66298 Loop time of 45.3584 on 1 procs for 1000 steps with 4000 atoms Performance: 1.905 ns/day, 12.600 hours/ns, 22.047 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.776 | 44.776 | 44.776 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15106 | 0.15106 | 0.15106 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37059 | 0.37059 | 0.37059 | 0.0 | 0.82 Other | | 0.06087 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 279165 ave 279165 max 279165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279165 Ave neighs/atom = 69.7913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.415539786147, Press = 1.23460906308095 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13136.998 -13136.998 -13289.297 -13289.297 294.63251 294.63251 67101.12 67101.12 621.66298 621.66298 29000 -13133.274 -13133.274 -13286.163 -13286.163 295.77324 295.77324 67127.673 67127.673 464.50795 464.50795 Loop time of 45.5869 on 1 procs for 1000 steps with 4000 atoms Performance: 1.895 ns/day, 12.663 hours/ns, 21.936 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.055 | 45.055 | 45.055 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070516 | 0.070516 | 0.070516 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4208 | 0.4208 | 0.4208 | 0.0 | 0.92 Other | | 0.0407 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8058 ave 8058 max 8058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 279047 ave 279047 max 279047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279047 Ave neighs/atom = 69.7618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.357793142362, Press = 1.57663300846856 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13133.274 -13133.274 -13286.163 -13286.163 295.77324 295.77324 67127.673 67127.673 464.50795 464.50795 30000 -13138.198 -13138.198 -13289.63 -13289.63 292.9563 292.9563 67134.9 67134.9 241.56314 241.56314 Loop time of 44.5744 on 1 procs for 1000 steps with 4000 atoms Performance: 1.938 ns/day, 12.382 hours/ns, 22.434 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.025 | 44.025 | 44.025 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13033 | 0.13033 | 0.13033 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33853 | 0.33853 | 0.33853 | 0.0 | 0.76 Other | | 0.08061 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8049 ave 8049 max 8049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278950 ave 278950 max 278950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278950 Ave neighs/atom = 69.7375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.391875321956, Press = 1.57247170337103 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13138.198 -13138.198 -13289.63 -13289.63 292.9563 292.9563 67134.9 67134.9 241.56314 241.56314 31000 -13131.894 -13131.894 -13285.36 -13285.36 296.88899 296.88899 67144.13 67144.13 251.61896 251.61896 Loop time of 45.2402 on 1 procs for 1000 steps with 4000 atoms Performance: 1.910 ns/day, 12.567 hours/ns, 22.104 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.57 | 44.57 | 44.57 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11011 | 0.11011 | 0.11011 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50961 | 0.50961 | 0.50961 | 0.0 | 1.13 Other | | 0.05082 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8042 ave 8042 max 8042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278898 ave 278898 max 278898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278898 Ave neighs/atom = 69.7245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.45161112911, Press = 2.50391029635292 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13131.894 -13131.894 -13285.36 -13285.36 296.88899 296.88899 67144.13 67144.13 251.61896 251.61896 32000 -13134.984 -13134.984 -13287.898 -13287.898 295.8232 295.8232 67194.326 67194.326 -548.96931 -548.96931 Loop time of 44.68 on 1 procs for 1000 steps with 4000 atoms Performance: 1.934 ns/day, 12.411 hours/ns, 22.381 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.27 | 44.27 | 44.27 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23954 | 0.23954 | 0.23954 | 0.0 | 0.54 Other | | 0.02084 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8055 ave 8055 max 8055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278938 ave 278938 max 278938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278938 Ave neighs/atom = 69.7345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.437039575237, Press = 2.78100390540941 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13134.984 -13134.984 -13287.898 -13287.898 295.8232 295.8232 67194.326 67194.326 -548.96931 -548.96931 33000 -13142.74 -13142.74 -13290.344 -13290.344 285.55003 285.55003 67177.472 67177.472 -430.69646 -430.69646 Loop time of 43.1685 on 1 procs for 1000 steps with 4000 atoms Performance: 2.001 ns/day, 11.991 hours/ns, 23.165 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.547 | 42.547 | 42.547 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17038 | 0.17038 | 0.17038 | 0.0 | 0.39 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.43081 | 0.43081 | 0.43081 | 0.0 | 1.00 Other | | 0.02072 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8038 ave 8038 max 8038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278847 ave 278847 max 278847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278847 Ave neighs/atom = 69.7117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.377997766034, Press = 1.64362069664478 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13142.74 -13142.74 -13290.344 -13290.344 285.55003 285.55003 67177.472 67177.472 -430.69646 -430.69646 34000 -13136.003 -13136.003 -13287.915 -13287.915 293.88377 293.88377 67212.187 67212.187 -749.43719 -749.43719 Loop time of 43.4129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.990 ns/day, 12.059 hours/ns, 23.035 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.87 | 42.87 | 42.87 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13088 | 0.13088 | 0.13088 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36085 | 0.36085 | 0.36085 | 0.0 | 0.83 Other | | 0.05074 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8045 ave 8045 max 8045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278861 ave 278861 max 278861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278861 Ave neighs/atom = 69.7152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.326398852424, Press = 1.20238336441597 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13136.003 -13136.003 -13287.915 -13287.915 293.88377 293.88377 67212.187 67212.187 -749.43719 -749.43719 35000 -13137.578 -13137.578 -13293.498 -13293.498 301.63853 301.63853 67211.18 67211.18 -899.41139 -899.41139 Loop time of 43.4328 on 1 procs for 1000 steps with 4000 atoms Performance: 1.989 ns/day, 12.065 hours/ns, 23.024 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.981 | 42.981 | 42.981 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090469 | 0.090469 | 0.090469 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34021 | 0.34021 | 0.34021 | 0.0 | 0.78 Other | | 0.02085 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8035 ave 8035 max 8035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278853 ave 278853 max 278853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278853 Ave neighs/atom = 69.7133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.276719372836, Press = 0.905638908118148 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13137.578 -13137.578 -13293.498 -13293.498 301.63853 301.63853 67211.18 67211.18 -899.41139 -899.41139 36000 -13143.186 -13143.186 -13292.159 -13292.159 288.19796 288.19796 67190.289 67190.289 -717.10671 -717.10671 Loop time of 42.5559 on 1 procs for 1000 steps with 4000 atoms Performance: 2.030 ns/day, 11.821 hours/ns, 23.499 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.015 | 42.015 | 42.015 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12018 | 0.12018 | 0.12018 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40009 | 0.40009 | 0.40009 | 0.0 | 0.94 Other | | 0.02078 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8038 ave 8038 max 8038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278812 ave 278812 max 278812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278812 Ave neighs/atom = 69.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.256760558875, Press = 0.623209912421277 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13143.186 -13143.186 -13292.159 -13292.159 288.19796 288.19796 67190.289 67190.289 -717.10671 -717.10671 37000 -13136.167 -13136.167 -13287.874 -13287.874 293.48901 293.48901 67317.179 67317.179 -2028.8521 -2028.8521 Loop time of 39.3536 on 1 procs for 1000 steps with 4000 atoms Performance: 2.195 ns/day, 10.932 hours/ns, 25.411 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.802 | 38.802 | 38.802 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11042 | 0.11042 | 0.11042 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38035 | 0.38035 | 0.38035 | 0.0 | 0.97 Other | | 0.06075 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8093 ave 8093 max 8093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278857 ave 278857 max 278857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278857 Ave neighs/atom = 69.7143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.209429986088, Press = -0.482746170698801 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13136.167 -13136.167 -13287.874 -13287.874 293.48901 293.48901 67317.179 67317.179 -2028.8521 -2028.8521 38000 -13135.927 -13135.927 -13289.696 -13289.696 297.47803 297.47803 67220.345 67220.345 -819.72542 -819.72542 Loop time of 39.1772 on 1 procs for 1000 steps with 4000 atoms Performance: 2.205 ns/day, 10.883 hours/ns, 25.525 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.786 | 38.786 | 38.786 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089578 | 0.089578 | 0.089578 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28057 | 0.28057 | 0.28057 | 0.0 | 0.72 Other | | 0.02092 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8005 ave 8005 max 8005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278836 ave 278836 max 278836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278836 Ave neighs/atom = 69.709 Neighbor list builds = 0 Dangerous builds = 0 67152.2781533999 LAMMPS calculation completed