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 = 4.08964 4.08964 4.08964 Created orthogonal box = (0 0 0) to (40.8964 40.8964 40.8964) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.0204031 secs Initial system volume: 68399.9916688615 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11258.804 -11258.804 -11399.998 -11399.998 273.15 273.15 68399.992 68399.992 2204.8959 2204.8959 1000 -11099.312 -11099.312 -11245.554 -11245.554 282.91424 282.91424 69807.438 69807.438 131.58586 131.58586 Loop time of 32.2267 on 1 procs for 1000 steps with 4000 atoms Performance: 2.681 ns/day, 8.952 hours/ns, 31.030 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.443 | 31.443 | 31.443 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22242 | 0.22242 | 0.22242 | 0.0 | 0.69 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.48956 | 0.48956 | 0.48956 | 0.0 | 1.52 Other | | 0.07146 | | | 0.22 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11099.312 -11099.312 -11245.554 -11245.554 282.91424 282.91424 69807.438 69807.438 131.58586 131.58586 2000 -11118.136 -11118.136 -11256.558 -11256.558 267.7879 267.7879 69723.39 69723.39 -81.505308 -81.505308 Loop time of 33.4969 on 1 procs for 1000 steps with 4000 atoms Performance: 2.579 ns/day, 9.305 hours/ns, 29.854 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.854 | 32.854 | 32.854 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22352 | 0.22352 | 0.22352 | 0.0 | 0.67 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.39788 | 0.39788 | 0.39788 | 0.0 | 1.19 Other | | 0.02152 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 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: 562508 ave 562508 max 562508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562508 Ave neighs/atom = 140.627 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11118.136 -11118.136 -11256.558 -11256.558 267.7879 267.7879 69723.39 69723.39 -81.505308 -81.505308 3000 -11106.718 -11106.718 -11248.696 -11248.696 274.66735 274.66735 69721.73 69721.73 865.22664 865.22664 Loop time of 32.4348 on 1 procs for 1000 steps with 4000 atoms Performance: 2.664 ns/day, 9.010 hours/ns, 30.831 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.803 | 31.803 | 31.803 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09152 | 0.09152 | 0.09152 | 0.0 | 0.28 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.45874 | 0.45874 | 0.45874 | 0.0 | 1.41 Other | | 0.08111 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 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: 561864 ave 561864 max 561864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561864 Ave neighs/atom = 140.466 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11106.718 -11106.718 -11248.696 -11248.696 274.66735 274.66735 69721.73 69721.73 865.22664 865.22664 4000 -11115.603 -11115.603 -11256.056 -11256.056 271.71628 271.71628 69674.363 69674.363 712.05524 712.05524 Loop time of 29.6004 on 1 procs for 1000 steps with 4000 atoms Performance: 2.919 ns/day, 8.222 hours/ns, 33.783 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.954 | 28.954 | 28.954 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15146 | 0.15146 | 0.15146 | 0.0 | 0.51 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.41254 | 0.41254 | 0.41254 | 0.0 | 1.39 Other | | 0.08212 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 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: 562114 ave 562114 max 562114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562114 Ave neighs/atom = 140.529 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11115.603 -11115.603 -11256.056 -11256.056 271.71628 271.71628 69674.363 69674.363 712.05524 712.05524 5000 -11107.437 -11107.437 -11250.802 -11250.802 277.34912 277.34912 69771.162 69771.162 -60.679952 -60.679952 Loop time of 32.654 on 1 procs for 1000 steps with 4000 atoms Performance: 2.646 ns/day, 9.071 hours/ns, 30.624 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.944 | 31.944 | 31.944 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091393 | 0.091393 | 0.091393 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55764 | 0.55764 | 0.55764 | 0.0 | 1.71 Other | | 0.06133 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 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: 562022 ave 562022 max 562022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562022 Ave neighs/atom = 140.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 275.151265584657, Press = 46.2925963733528 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11107.437 -11107.437 -11250.802 -11250.802 277.34912 277.34912 69771.162 69771.162 -60.679952 -60.679952 6000 -11115.032 -11115.032 -11254.979 -11254.979 270.73755 270.73755 69753.325 69753.325 -386.57734 -386.57734 Loop time of 30.0516 on 1 procs for 1000 steps with 4000 atoms Performance: 2.875 ns/day, 8.348 hours/ns, 33.276 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.385 | 29.385 | 29.385 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091724 | 0.091724 | 0.091724 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51359 | 0.51359 | 0.51359 | 0.0 | 1.71 Other | | 0.06122 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 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: 561954 ave 561954 max 561954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561954 Ave neighs/atom = 140.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.743727067056, Press = -17.2435699541409 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11115.032 -11115.032 -11254.979 -11254.979 270.73755 270.73755 69753.325 69753.325 -386.57734 -386.57734 7000 -11108.827 -11108.827 -11252.61 -11252.61 278.15862 278.15862 69755.231 69755.231 6.7990692 6.7990692 Loop time of 29.7746 on 1 procs for 1000 steps with 4000 atoms Performance: 2.902 ns/day, 8.271 hours/ns, 33.586 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.309 | 29.309 | 29.309 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081416 | 0.081416 | 0.081416 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34305 | 0.34305 | 0.34305 | 0.0 | 1.15 Other | | 0.04134 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 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: 561720 ave 561720 max 561720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561720 Ave neighs/atom = 140.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194385858558, Press = -12.1249518265622 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11108.827 -11108.827 -11252.61 -11252.61 278.15862 278.15862 69755.231 69755.231 6.7990692 6.7990692 8000 -11113.165 -11113.165 -11253.204 -11253.204 270.91552 270.91552 69703.689 69703.689 601.08058 601.08058 Loop time of 32.0653 on 1 procs for 1000 steps with 4000 atoms Performance: 2.695 ns/day, 8.907 hours/ns, 31.186 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.388 | 31.388 | 31.388 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16268 | 0.16268 | 0.16268 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43322 | 0.43322 | 0.43322 | 0.0 | 1.35 Other | | 0.08174 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 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: 562062 ave 562062 max 562062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562062 Ave neighs/atom = 140.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.413146570922, Press = -12.3330157075898 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11113.165 -11113.165 -11253.204 -11253.204 270.91552 270.91552 69703.689 69703.689 601.08058 601.08058 9000 -11110.391 -11110.391 -11251.487 -11251.487 272.95889 272.95889 69784.728 69784.728 -422.27679 -422.27679 Loop time of 34.3785 on 1 procs for 1000 steps with 4000 atoms Performance: 2.513 ns/day, 9.550 hours/ns, 29.088 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.695 | 33.695 | 33.695 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16207 | 0.16207 | 0.16207 | 0.0 | 0.47 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.46034 | 0.46034 | 0.46034 | 0.0 | 1.34 Other | | 0.06099 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 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: 561966 ave 561966 max 561966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561966 Ave neighs/atom = 140.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418148347125, Press = -9.30927108377221 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11110.391 -11110.391 -11251.487 -11251.487 272.95889 272.95889 69784.728 69784.728 -422.27679 -422.27679 10000 -11114.625 -11114.625 -11254.999 -11254.999 271.56373 271.56373 69733.804 69733.804 -97.236796 -97.236796 Loop time of 34.751 on 1 procs for 1000 steps with 4000 atoms Performance: 2.486 ns/day, 9.653 hours/ns, 28.776 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.94 | 33.94 | 33.94 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15437 | 0.15437 | 0.15437 | 0.0 | 0.44 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.5752 | 0.5752 | 0.5752 | 0.0 | 1.66 Other | | 0.08127 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 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: 561772 ave 561772 max 561772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561772 Ave neighs/atom = 140.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432081911573, Press = -1.55097611537998 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11114.625 -11114.625 -11254.999 -11254.999 271.56373 271.56373 69733.804 69733.804 -97.236796 -97.236796 11000 -11108.672 -11108.672 -11250.693 -11250.693 274.7489 274.7489 69794.154 69794.154 -440.17553 -440.17553 Loop time of 34.6885 on 1 procs for 1000 steps with 4000 atoms Performance: 2.491 ns/day, 9.636 hours/ns, 28.828 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.034 | 34.034 | 34.034 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19134 | 0.19134 | 0.19134 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4419 | 0.4419 | 0.4419 | 0.0 | 1.27 Other | | 0.02113 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 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: 561748 ave 561748 max 561748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561748 Ave neighs/atom = 140.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.281725985869, Press = -1.79160762875693 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11108.672 -11108.672 -11250.693 -11250.693 274.7489 274.7489 69794.154 69794.154 -440.17553 -440.17553 12000 -11113.329 -11113.329 -11254.901 -11254.901 273.88092 273.88092 69722.648 69722.648 169.62874 169.62874 Loop time of 34.8375 on 1 procs for 1000 steps with 4000 atoms Performance: 2.480 ns/day, 9.677 hours/ns, 28.705 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.117 | 34.117 | 34.117 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11236 | 0.11236 | 0.11236 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.58579 | 0.58579 | 0.58579 | 0.0 | 1.68 Other | | 0.02191 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 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: 561622 ave 561622 max 561622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561622 Ave neighs/atom = 140.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.447601980838, Press = -0.828918604654022 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11113.329 -11113.329 -11254.901 -11254.901 273.88092 273.88092 69722.648 69722.648 169.62874 169.62874 13000 -11112.378 -11112.378 -11251.505 -11251.505 269.15168 269.15168 69765.432 69765.432 -143.21475 -143.21475 Loop time of 34.7463 on 1 procs for 1000 steps with 4000 atoms Performance: 2.487 ns/day, 9.652 hours/ns, 28.780 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.15 | 34.15 | 34.15 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1726 | 0.1726 | 0.1726 | 0.0 | 0.50 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38178 | 0.38178 | 0.38178 | 0.0 | 1.10 Other | | 0.04153 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 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: 561932 ave 561932 max 561932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561932 Ave neighs/atom = 140.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.344820294828, Press = 1.78413140716454 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11112.378 -11112.378 -11251.505 -11251.505 269.15168 269.15168 69765.432 69765.432 -143.21475 -143.21475 14000 -11111.167 -11111.167 -11252.75 -11252.75 273.90145 273.90145 69766.488 69766.488 -295.61296 -295.61296 Loop time of 34.6308 on 1 procs for 1000 steps with 4000 atoms Performance: 2.495 ns/day, 9.620 hours/ns, 28.876 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.779 | 33.779 | 33.779 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24776 | 0.24776 | 0.24776 | 0.0 | 0.72 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.58311 | 0.58311 | 0.58311 | 0.0 | 1.68 Other | | 0.02115 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 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: 562088 ave 562088 max 562088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562088 Ave neighs/atom = 140.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418841643215, Press = 1.81764661960089 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11111.167 -11111.167 -11252.75 -11252.75 273.90145 273.90145 69766.488 69766.488 -295.61296 -295.61296 15000 -11112.625 -11112.625 -11252.014 -11252.014 269.65809 269.65809 69785.107 69785.107 -489.89692 -489.89692 Loop time of 34.5615 on 1 procs for 1000 steps with 4000 atoms Performance: 2.500 ns/day, 9.600 hours/ns, 28.934 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.045 | 34.045 | 34.045 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091536 | 0.091536 | 0.091536 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34316 | 0.34316 | 0.34316 | 0.0 | 0.99 Other | | 0.08141 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 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: 561920 ave 561920 max 561920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561920 Ave neighs/atom = 140.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.438405346215, Press = 2.10482081673002 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11112.625 -11112.625 -11252.014 -11252.014 269.65809 269.65809 69785.107 69785.107 -489.89692 -489.89692 16000 -11109.434 -11109.434 -11252.031 -11252.031 275.86365 275.86365 69745.907 69745.907 150.43959 150.43959 Loop time of 34.7234 on 1 procs for 1000 steps with 4000 atoms Performance: 2.488 ns/day, 9.645 hours/ns, 28.799 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.139 | 34.139 | 34.139 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13195 | 0.13195 | 0.13195 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37104 | 0.37104 | 0.37104 | 0.0 | 1.07 Other | | 0.08144 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 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: 561832 ave 561832 max 561832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561832 Ave neighs/atom = 140.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.516743639787, Press = 1.7124085164566 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11109.434 -11109.434 -11252.031 -11252.031 275.86365 275.86365 69745.907 69745.907 150.43959 150.43959 17000 -11115.189 -11115.189 -11255.981 -11255.981 272.37163 272.37163 69710.946 69710.946 114.77958 114.77958 Loop time of 34.7749 on 1 procs for 1000 steps with 4000 atoms Performance: 2.485 ns/day, 9.660 hours/ns, 28.756 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.09 | 34.09 | 34.09 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13202 | 0.13202 | 0.13202 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49217 | 0.49217 | 0.49217 | 0.0 | 1.42 Other | | 0.06109 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 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: 561700 ave 561700 max 561700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561700 Ave neighs/atom = 140.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.380685391673, Press = -1.16079329936647 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11115.189 -11115.189 -11255.981 -11255.981 272.37163 272.37163 69710.946 69710.946 114.77958 114.77958 18000 -11110.025 -11110.025 -11254.012 -11254.012 278.55275 278.55275 69799.889 69799.889 -861.10067 -861.10067 Loop time of 34.9329 on 1 procs for 1000 steps with 4000 atoms Performance: 2.473 ns/day, 9.704 hours/ns, 28.626 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.322 | 34.322 | 34.322 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093868 | 0.093868 | 0.093868 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47483 | 0.47483 | 0.47483 | 0.0 | 1.36 Other | | 0.04228 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 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: 561676 ave 561676 max 561676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561676 Ave neighs/atom = 140.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.388320698878, Press = -1.35744281462483 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11110.025 -11110.025 -11254.012 -11254.012 278.55275 278.55275 69799.889 69799.889 -861.10067 -861.10067 19000 -11117.337 -11117.337 -11256.779 -11256.779 269.76171 269.76171 69787.536 69787.536 -1014.0219 -1014.0219 Loop time of 34.7475 on 1 procs for 1000 steps with 4000 atoms Performance: 2.487 ns/day, 9.652 hours/ns, 28.779 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.093 | 34.093 | 34.093 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12604 | 0.12604 | 0.12604 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48785 | 0.48785 | 0.48785 | 0.0 | 1.40 Other | | 0.04106 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 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: 561778 ave 561778 max 561778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561778 Ave neighs/atom = 140.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.320328425166, Press = -1.97814570259946 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11117.337 -11117.337 -11256.779 -11256.779 269.76171 269.76171 69787.536 69787.536 -1014.0219 -1014.0219 20000 -11109.227 -11109.227 -11250.15 -11250.15 272.62386 272.62386 69794.795 69794.795 -385.76421 -385.76421 Loop time of 34.8519 on 1 procs for 1000 steps with 4000 atoms Performance: 2.479 ns/day, 9.681 hours/ns, 28.693 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.236 | 34.236 | 34.236 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19202 | 0.19202 | 0.19202 | 0.0 | 0.55 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38215 | 0.38215 | 0.38215 | 0.0 | 1.10 Other | | 0.04129 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 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: 561654 ave 561654 max 561654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561654 Ave neighs/atom = 140.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212339396581, Press = -1.06770810953018 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11109.227 -11109.227 -11250.15 -11250.15 272.62386 272.62386 69794.795 69794.795 -385.76421 -385.76421 21000 -11113.21 -11113.21 -11251.578 -11251.578 267.68326 267.68326 69891.015 69891.015 -1960.2027 -1960.2027 Loop time of 34.6661 on 1 procs for 1000 steps with 4000 atoms Performance: 2.492 ns/day, 9.629 hours/ns, 28.847 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.915 | 33.915 | 33.915 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15165 | 0.15165 | 0.15165 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.51828 | 0.51828 | 0.51828 | 0.0 | 1.50 Other | | 0.08123 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 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: 562014 ave 562014 max 562014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562014 Ave neighs/atom = 140.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.264045516299, Press = -1.46551120473587 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11113.21 -11113.21 -11251.578 -11251.578 267.68326 267.68326 69891.015 69891.015 -1960.2027 -1960.2027 22000 -11112.033 -11112.033 -11253.82 -11253.82 274.29645 274.29645 69775.849 69775.849 -528.84195 -528.84195 Loop time of 34.1393 on 1 procs for 1000 steps with 4000 atoms Performance: 2.531 ns/day, 9.483 hours/ns, 29.292 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.237 | 33.237 | 33.237 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19174 | 0.19174 | 0.19174 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.57296 | 0.57296 | 0.57296 | 0.0 | 1.68 Other | | 0.06187 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8149 ave 8149 max 8149 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: 562174 ave 562174 max 562174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562174 Ave neighs/atom = 140.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.7213869315, Press = 0.717440316613027 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11073.42 -11073.42 -11231.595 -11231.595 306.00152 306.00152 69922.738 69922.738 207.94326 207.94326 23000 -11066.922 -11066.922 -11228.074 -11228.074 311.75928 311.75928 70052.968 70052.968 -1223.0737 -1223.0737 Loop time of 33.5581 on 1 procs for 1000 steps with 4000 atoms Performance: 2.575 ns/day, 9.322 hours/ns, 29.799 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.669 | 32.669 | 32.669 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13225 | 0.13225 | 0.13225 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.6641 | 0.6641 | 0.6641 | 0.0 | 1.98 Other | | 0.0925 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8131 ave 8131 max 8131 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: 562398 ave 562398 max 562398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562398 Ave neighs/atom = 140.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.707884303493, Press = 1.48170821186651 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11066.922 -11066.922 -11228.074 -11228.074 311.75928 311.75928 70052.968 70052.968 -1223.0737 -1223.0737 24000 -11072.494 -11072.494 -11232.907 -11232.907 310.33093 310.33093 69939.408 69939.408 -216.38661 -216.38661 Loop time of 31.9325 on 1 procs for 1000 steps with 4000 atoms Performance: 2.706 ns/day, 8.870 hours/ns, 31.316 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.135 | 31.135 | 31.135 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17174 | 0.17174 | 0.17174 | 0.0 | 0.54 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.5634 | 0.5634 | 0.5634 | 0.0 | 1.76 Other | | 0.06197 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 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: 561984 ave 561984 max 561984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561984 Ave neighs/atom = 140.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.699660437253, Press = -0.477193520587347 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11072.494 -11072.494 -11232.907 -11232.907 310.33093 310.33093 69939.408 69939.408 -216.38661 -216.38661 25000 -11070.812 -11070.812 -11229.094 -11229.094 306.2082 306.2082 69931.212 69931.212 244.44829 244.44829 Loop time of 33.9835 on 1 procs for 1000 steps with 4000 atoms Performance: 2.542 ns/day, 9.440 hours/ns, 29.426 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.407 | 33.407 | 33.407 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11121 | 0.11121 | 0.11121 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40265 | 0.40265 | 0.40265 | 0.0 | 1.18 Other | | 0.06281 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 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: 562132 ave 562132 max 562132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562132 Ave neighs/atom = 140.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.694453513517, Press = 0.501415999153337 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11070.812 -11070.812 -11229.094 -11229.094 306.2082 306.2082 69931.212 69931.212 244.44829 244.44829 26000 -11062.283 -11062.283 -11227.272 -11227.272 319.18088 319.18088 70036.227 70036.227 -834.55963 -834.55963 Loop time of 31.073 on 1 procs for 1000 steps with 4000 atoms Performance: 2.781 ns/day, 8.631 hours/ns, 32.182 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.64 | 30.64 | 30.64 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090369 | 0.090369 | 0.090369 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32091 | 0.32091 | 0.32091 | 0.0 | 1.03 Other | | 0.0215 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148 ave 8148 max 8148 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: 562340 ave 562340 max 562340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562340 Ave neighs/atom = 140.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.695357872777, Press = 0.0567338004629132 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11062.283 -11062.283 -11227.272 -11227.272 319.18088 319.18088 70036.227 70036.227 -834.55963 -834.55963 27000 -11069.459 -11069.459 -11231.176 -11231.176 312.85226 312.85226 69886.551 69886.551 859.09425 859.09425 Loop time of 32.6025 on 1 procs for 1000 steps with 4000 atoms Performance: 2.650 ns/day, 9.056 hours/ns, 30.672 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 | 32.047 | 32.047 | 32.047 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15174 | 0.15174 | 0.15174 | 0.0 | 0.47 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.34171 | 0.34171 | 0.34171 | 0.0 | 1.05 Other | | 0.06178 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8124 ave 8124 max 8124 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: 562018 ave 562018 max 562018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562018 Ave neighs/atom = 140.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.682813761758, Press = -0.27589753354618 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11069.459 -11069.459 -11231.176 -11231.176 312.85226 312.85226 69886.551 69886.551 859.09425 859.09425 28000 -11069.154 -11069.154 -11231.739 -11231.739 314.53217 314.53217 69966.449 69966.449 -443.76571 -443.76571 Loop time of 32.151 on 1 procs for 1000 steps with 4000 atoms Performance: 2.687 ns/day, 8.931 hours/ns, 31.103 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 | 31.391 | 31.391 | 31.391 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14157 | 0.14157 | 0.14157 | 0.0 | 0.44 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.53736 | 0.53736 | 0.53736 | 0.0 | 1.67 Other | | 0.08135 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8130 ave 8130 max 8130 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: 562562 ave 562562 max 562562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562562 Ave neighs/atom = 140.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.568457796378, Press = 0.515983798208751 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11069.154 -11069.154 -11231.739 -11231.739 314.53217 314.53217 69966.449 69966.449 -443.76571 -443.76571 29000 -11065.473 -11065.473 -11225.816 -11225.816 310.19465 310.19465 69957.264 69957.264 392.93269 392.93269 Loop time of 32.3167 on 1 procs for 1000 steps with 4000 atoms Performance: 2.674 ns/day, 8.977 hours/ns, 30.944 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.614 | 31.614 | 31.614 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11085 | 0.11085 | 0.11085 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5508 | 0.5508 | 0.5508 | 0.0 | 1.70 Other | | 0.04119 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 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: 562036 ave 562036 max 562036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562036 Ave neighs/atom = 140.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.606106853275, Press = -0.493312494526171 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11065.473 -11065.473 -11225.816 -11225.816 310.19465 310.19465 69957.264 69957.264 392.93269 392.93269 30000 -11067.275 -11067.275 -11227.47 -11227.47 309.90869 309.90869 69925.961 69925.961 539.99921 539.99921 Loop time of 33.3393 on 1 procs for 1000 steps with 4000 atoms Performance: 2.592 ns/day, 9.261 hours/ns, 29.995 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.589 | 32.589 | 32.589 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15074 | 0.15074 | 0.15074 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.53752 | 0.53752 | 0.53752 | 0.0 | 1.61 Other | | 0.06159 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 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: 562462 ave 562462 max 562462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562462 Ave neighs/atom = 140.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.602643786595, Press = 0.57944691890829 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11067.275 -11067.275 -11227.47 -11227.47 309.90869 309.90869 69925.961 69925.961 539.99921 539.99921 31000 -11066.318 -11066.318 -11228.082 -11228.082 312.94358 312.94358 69965.823 69965.823 -30.237035 -30.237035 Loop time of 32.0381 on 1 procs for 1000 steps with 4000 atoms Performance: 2.697 ns/day, 8.899 hours/ns, 31.213 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.445 | 31.445 | 31.445 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38116 | 0.38116 | 0.38116 | 0.0 | 1.19 Other | | 0.06117 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 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: 562336 ave 562336 max 562336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562336 Ave neighs/atom = 140.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.538459628663, Press = 1.16362287664624 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11066.318 -11066.318 -11228.082 -11228.082 312.94358 312.94358 69965.823 69965.823 -30.237035 -30.237035 32000 -11066.036 -11066.036 -11228.081 -11228.081 313.48707 313.48707 70034.804 70034.804 -1062.2074 -1062.2074 Loop time of 29.4494 on 1 procs for 1000 steps with 4000 atoms Performance: 2.934 ns/day, 8.180 hours/ns, 33.957 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.704 | 28.704 | 28.704 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19178 | 0.19178 | 0.19178 | 0.0 | 0.65 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45222 | 0.45222 | 0.45222 | 0.0 | 1.54 Other | | 0.1015 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 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: 562054 ave 562054 max 562054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562054 Ave neighs/atom = 140.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.453850589418, Press = -1.32188117670335 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11066.036 -11066.036 -11228.081 -11228.081 313.48707 313.48707 70034.804 70034.804 -1062.2074 -1062.2074 33000 -11070.901 -11070.901 -11232.035 -11232.035 311.72539 311.72539 69885.902 69885.902 594.87759 594.87759 Loop time of 32.3502 on 1 procs for 1000 steps with 4000 atoms Performance: 2.671 ns/day, 8.986 hours/ns, 30.912 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.456 | 31.456 | 31.456 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21142 | 0.21142 | 0.21142 | 0.0 | 0.65 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.60144 | 0.60144 | 0.60144 | 0.0 | 1.86 Other | | 0.08175 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 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: 561754 ave 561754 max 561754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561754 Ave neighs/atom = 140.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.399082409863, Press = 1.83315952891907 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11070.901 -11070.901 -11232.035 -11232.035 311.72539 311.72539 69885.902 69885.902 594.87759 594.87759 34000 -11068.201 -11068.201 -11227.789 -11227.789 308.73448 308.73448 69972.748 69972.748 -110.19097 -110.19097 Loop time of 31.424 on 1 procs for 1000 steps with 4000 atoms Performance: 2.749 ns/day, 8.729 hours/ns, 31.823 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.853 | 30.853 | 30.853 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16947 | 0.16947 | 0.16947 | 0.0 | 0.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38036 | 0.38036 | 0.38036 | 0.0 | 1.21 Other | | 0.02112 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 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: 562098 ave 562098 max 562098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562098 Ave neighs/atom = 140.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.421580262556, Press = -0.403334528216925 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11068.201 -11068.201 -11227.789 -11227.789 308.73448 308.73448 69972.748 69972.748 -110.19097 -110.19097 35000 -11067.082 -11067.082 -11228.753 -11228.753 312.76369 312.76369 69969.59 69969.59 -146.91328 -146.91328 Loop time of 31.5267 on 1 procs for 1000 steps with 4000 atoms Performance: 2.741 ns/day, 8.757 hours/ns, 31.719 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.744 | 30.744 | 30.744 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15033 | 0.15033 | 0.15033 | 0.0 | 0.48 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.55065 | 0.55065 | 0.55065 | 0.0 | 1.75 Other | | 0.0818 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 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: 562140 ave 562140 max 562140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562140 Ave neighs/atom = 140.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.380261052516, Press = 0.68713890480601 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11067.082 -11067.082 -11228.753 -11228.753 312.76369 312.76369 69969.59 69969.59 -146.91328 -146.91328 36000 -11069.042 -11069.042 -11233.779 -11233.779 318.69542 318.69542 69906.617 69906.617 282.50262 282.50262 Loop time of 31.8953 on 1 procs for 1000 steps with 4000 atoms Performance: 2.709 ns/day, 8.860 hours/ns, 31.353 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 | 31.299 | 31.299 | 31.299 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051004 | 0.051004 | 0.051004 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48394 | 0.48394 | 0.48394 | 0.0 | 1.52 Other | | 0.06157 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156 ave 8156 max 8156 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: 562238 ave 562238 max 562238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562238 Ave neighs/atom = 140.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.430286519223, Press = -0.630451854250808 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11069.042 -11069.042 -11233.779 -11233.779 318.69542 318.69542 69906.617 69906.617 282.50262 282.50262 37000 -11064.373 -11064.373 -11225.879 -11225.879 312.44525 312.44525 69934.902 69934.902 648.82626 648.82626 Loop time of 31.7869 on 1 procs for 1000 steps with 4000 atoms Performance: 2.718 ns/day, 8.830 hours/ns, 31.459 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.191 | 31.191 | 31.191 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091656 | 0.091656 | 0.091656 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48228 | 0.48228 | 0.48228 | 0.0 | 1.52 Other | | 0.02149 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 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: 562192 ave 562192 max 562192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562192 Ave neighs/atom = 140.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392844485536, Press = 1.39524410537685 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11064.373 -11064.373 -11225.879 -11225.879 312.44525 312.44525 69934.902 69934.902 648.82626 648.82626 38000 -11072.01 -11072.01 -11231.072 -11231.072 307.71757 307.71757 69911.697 69911.697 359.65554 359.65554 Loop time of 30.3374 on 1 procs for 1000 steps with 4000 atoms Performance: 2.848 ns/day, 8.427 hours/ns, 32.963 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.605 | 29.605 | 29.605 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1507 | 0.1507 | 0.1507 | 0.0 | 0.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.54046 | 0.54046 | 0.54046 | 0.0 | 1.78 Other | | 0.04126 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 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: 562288 ave 562288 max 562288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562288 Ave neighs/atom = 140.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.397863730527, Press = -0.606739459590546 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11072.01 -11072.01 -11231.072 -11231.072 307.71757 307.71757 69911.697 69911.697 359.65554 359.65554 39000 -11067.465 -11067.465 -11230.097 -11230.097 314.62373 314.62373 69956.407 69956.407 -117.5768 -117.5768 Loop time of 29.9996 on 1 procs for 1000 steps with 4000 atoms Performance: 2.880 ns/day, 8.333 hours/ns, 33.334 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.493 | 29.493 | 29.493 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11252 | 0.11252 | 0.11252 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33248 | 0.33248 | 0.33248 | 0.0 | 1.11 Other | | 0.06152 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156 ave 8156 max 8156 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: 562346 ave 562346 max 562346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562346 Ave neighs/atom = 140.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.36579705514, Press = 0.735105461583069 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11067.465 -11067.465 -11230.097 -11230.097 314.62373 314.62373 69956.407 69956.407 -117.5768 -117.5768 40000 -11070.814 -11070.814 -11230.768 -11230.768 309.44248 309.44248 70028.983 70028.983 -1258.9367 -1258.9367 Loop time of 30.1171 on 1 procs for 1000 steps with 4000 atoms Performance: 2.869 ns/day, 8.366 hours/ns, 33.204 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.312 | 29.312 | 29.312 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.59172 | 0.59172 | 0.59172 | 0.0 | 1.96 Other | | 0.06168 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156 ave 8156 max 8156 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: 562154 ave 562154 max 562154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562154 Ave neighs/atom = 140.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.34194805485, Press = -0.595501841798345 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11070.814 -11070.814 -11230.768 -11230.768 309.44248 309.44248 70028.983 70028.983 -1258.9367 -1258.9367 41000 -11065.703 -11065.703 -11229.654 -11229.654 317.17532 317.17532 69911.255 69911.255 661.50205 661.50205 Loop time of 28.7375 on 1 procs for 1000 steps with 4000 atoms Performance: 3.007 ns/day, 7.983 hours/ns, 34.798 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.194 | 28.194 | 28.194 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11106 | 0.11106 | 0.11106 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37056 | 0.37056 | 0.37056 | 0.0 | 1.29 Other | | 0.06145 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neieighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561846 ave 561846 max 561846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561846 Ave neighs/atom = 140.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.402141711431, Press = -0.498817133531783 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11133.558 -11133.558 -11265.277 -11265.277 254.82018 254.82018 69546.613 69546.613 1350.7753 1350.7753 42000 -11133.42 -11133.42 -11263.548 -11263.548 251.74243 251.74243 69597.624 69597.624 800.95006 800.95006 Loop time of 29.6271 on 1 procs for 1000 steps with 4000 atoms Performance: 2.916 ns/day, 8.230 hours/ns, 33.753 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.071 | 29.071 | 29.071 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13194 | 0.13194 | 0.13194 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38246 | 0.38246 | 0.38246 | 0.0 | 1.29 Other | | 0.04179 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 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: 562022 ave 562022 max 562022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562022 Ave neighs/atom = 140.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.428889164547, Press = 0.669999552619527 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11133.42 -11133.42 -11263.548 -11263.548 251.74243 251.74243 69597.624 69597.624 800.95006 800.95006 43000 -11130.439 -11130.439 -11261.067 -11261.067 252.70894 252.70894 69717.696 69717.696 -670.91973 -670.91973 Loop time of 29.7351 on 1 procs for 1000 steps with 4000 atoms Performance: 2.906 ns/day, 8.260 hours/ns, 33.630 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.042 | 29.042 | 29.042 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15094 | 0.15094 | 0.15094 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50084 | 0.50084 | 0.50084 | 0.0 | 1.68 Other | | 0.04156 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 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: 561964 ave 561964 max 561964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561964 Ave neighs/atom = 140.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.41099215917, Press = -0.064224738306088 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11130.439 -11130.439 -11261.067 -11261.067 252.70894 252.70894 69717.696 69717.696 -670.91973 -670.91973 44000 -11132.492 -11132.492 -11262.512 -11262.512 251.53169 251.53169 69690.722 69690.722 -378.79541 -378.79541 Loop time of 28.1339 on 1 procs for 1000 steps with 4000 atoms Performance: 3.071 ns/day, 7.815 hours/ns, 35.544 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.505 | 27.505 | 27.505 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091229 | 0.091229 | 0.091229 | 0.0 | 0.32 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.47553 | 0.47553 | 0.47553 | 0.0 | 1.69 Other | | 0.06178 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 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: 561664 ave 561664 max 561664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561664 Ave neighs/atom = 140.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.386741610242, Press = -0.201666330684277 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11132.492 -11132.492 -11262.512 -11262.512 251.53169 251.53169 69690.722 69690.722 -378.79541 -378.79541 45000 -11137.238 -11137.238 -11267.308 -11267.308 251.62921 251.62921 69611.935 69611.935 165.71471 165.71471 Loop time of 29.11 on 1 procs for 1000 steps with 4000 atoms Performance: 2.968 ns/day, 8.086 hours/ns, 34.352 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.526 | 28.526 | 28.526 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15139 | 0.15139 | 0.15139 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41127 | 0.41127 | 0.41127 | 0.0 | 1.41 Other | | 0.02162 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 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: 561874 ave 561874 max 561874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561874 Ave neighs/atom = 140.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.372818894962, Press = -0.253281932980239 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11137.238 -11137.238 -11267.308 -11267.308 251.62921 251.62921 69611.935 69611.935 165.71471 165.71471 46000 -11130.735 -11130.735 -11263.548 -11263.548 256.93526 256.93526 69697.906 69697.906 -606.53053 -606.53053 Loop time of 28.0587 on 1 procs for 1000 steps with 4000 atoms Performance: 3.079 ns/day, 7.794 hours/ns, 35.640 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.305 | 27.305 | 27.305 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19055 | 0.19055 | 0.19055 | 0.0 | 0.68 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.50106 | 0.50106 | 0.50106 | 0.0 | 1.79 Other | | 0.0616 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 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: 561788 ave 561788 max 561788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561788 Ave neighs/atom = 140.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.341429004311, Press = -0.688312273382875 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11130.735 -11130.735 -11263.548 -11263.548 256.93526 256.93526 69697.906 69697.906 -606.53053 -606.53053 47000 -11130.718 -11130.718 -11260.678 -11260.678 251.41654 251.41654 69657.779 69657.779 253.02757 253.02757 Loop time of 27.7174 on 1 procs for 1000 steps with 4000 atoms Performance: 3.117 ns/day, 7.699 hours/ns, 36.078 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.2 | 27.2 | 27.2 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070573 | 0.070573 | 0.070573 | 0.0 | 0.25 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.40482 | 0.40482 | 0.40482 | 0.0 | 1.46 Other | | 0.04181 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 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: 561674 ave 561674 max 561674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561674 Ave neighs/atom = 140.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.345845225297, Press = -0.317095279732575 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11130.718 -11130.718 -11260.678 -11260.678 251.41654 251.41654 69657.779 69657.779 253.02757 253.02757 48000 -11134.113 -11134.113 -11263.867 -11263.867 251.01793 251.01793 69618.802 69618.802 450.34231 450.34231 Loop time of 27.4861 on 1 procs for 1000 steps with 4000 atoms Performance: 3.143 ns/day, 7.635 hours/ns, 36.382 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.053 | 27.053 | 27.053 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090632 | 0.090632 | 0.090632 | 0.0 | 0.33 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.30068 | 0.30068 | 0.30068 | 0.0 | 1.09 Other | | 0.04184 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 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: 561950 ave 561950 max 561950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561950 Ave neighs/atom = 140.488 Neighbor list builds = 0 Dangerous builds = 0 69651.3309594226 LAMMPS calculation completed