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 = 2.85531 2.85531 2.85531 Created orthogonal box = (0 0 0) to (28.5531 28.5531 28.5531) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000324011 secs Initial system volume: 23278.8256346449 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7960.5529 -7960.5529 -8025.9646 -8025.9646 253.15 253.15 23278.826 23278.826 3001.2705 3001.2705 1000 -7892.469 -7892.469 -7951.9353 -7951.9353 230.14065 230.14065 23408.555 23408.555 -2351.0893 -2351.0893 Loop time of 12.0295 on 1 procs for 1000 steps with 2000 atoms Performance: 7.182 ns/day, 3.342 hours/ns, 83.129 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.767 | 11.767 | 11.767 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058519 | 0.058519 | 0.058519 | 0.0 | 0.49 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.18994 | 0.18994 | 0.18994 | 0.0 | 1.58 Other | | 0.01421 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7892.469 -7892.469 -7951.9353 -7951.9353 230.14065 230.14065 23408.555 23408.555 -2351.0893 -2351.0893 2000 -7891.7962 -7891.7962 -7956.7704 -7956.7704 251.45688 251.45688 23357.375 23357.375 623.44485 623.44485 Loop time of 15.9948 on 1 procs for 1000 steps with 2000 atoms Performance: 5.402 ns/day, 4.443 hours/ns, 62.520 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.736 | 15.736 | 15.736 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056864 | 0.056864 | 0.056864 | 0.0 | 0.36 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.1679 | 0.1679 | 0.1679 | 0.0 | 1.05 Other | | 0.03432 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 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: 276908 ave 276908 max 276908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276908 Ave neighs/atom = 138.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7881.1172 -7881.1172 -7952.1135 -7952.1135 274.76336 274.76336 23408.592 23408.592 -2338.3493 -2338.3493 3000 -7882.3883 -7882.3883 -7948.7381 -7948.7381 256.78037 256.78037 23376.233 23376.233 185.13684 185.13684 Loop time of 16.0379 on 1 procs for 1000 steps with 2000 atoms Performance: 5.387 ns/day, 4.455 hours/ns, 62.352 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 | 15.698 | 15.698 | 15.698 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037553 | 0.037553 | 0.037553 | 0.0 | 0.23 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.26842 | 0.26842 | 0.26842 | 0.0 | 1.67 Other | | 0.03422 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 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: 276600 ave 276600 max 276600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276600 Ave neighs/atom = 138.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7882.3883 -7882.3883 -7948.7381 -7948.7381 256.78037 256.78037 23376.233 23376.233 185.13684 185.13684 4000 -7880.5035 -7880.5035 -7951.4528 -7951.4528 274.58114 274.58114 23383.924 23383.924 21.185592 21.185592 Loop time of 15.769 on 1 procs for 1000 steps with 2000 atoms Performance: 5.479 ns/day, 4.380 hours/ns, 63.416 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.511 | 15.511 | 15.511 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074723 | 0.074723 | 0.074723 | 0.0 | 0.47 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.16901 | 0.16901 | 0.16901 | 0.0 | 1.07 Other | | 0.014 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 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: 277034 ave 277034 max 277034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277034 Ave neighs/atom = 138.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7880.5035 -7880.5035 -7951.4528 -7951.4528 274.58114 274.58114 23383.924 23383.924 21.185592 21.185592 5000 -7882.8074 -7882.8074 -7952.8923 -7952.8923 271.23583 271.23583 23410.28 23410.28 -1725.3288 -1725.3288 Loop time of 16.0515 on 1 procs for 1000 steps with 2000 atoms Performance: 5.383 ns/day, 4.459 hours/ns, 62.299 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.811 | 15.811 | 15.811 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057456 | 0.057456 | 0.057456 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16879 | 0.16879 | 0.16879 | 0.0 | 1.05 Other | | 0.01406 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 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: 276718 ave 276718 max 276718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276718 Ave neighs/atom = 138.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.562087822443, Press = 247.365564874223 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7882.8074 -7882.8074 -7952.8923 -7952.8923 271.23583 271.23583 23410.28 23410.28 -1725.3288 -1725.3288 6000 -7879.969 -7879.969 -7949.9043 -7949.9043 270.6567 270.6567 23377.008 23377.008 136.86572 136.86572 Loop time of 15.9181 on 1 procs for 1000 steps with 2000 atoms Performance: 5.428 ns/day, 4.422 hours/ns, 62.822 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.471 | 15.471 | 15.471 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15854 | 0.15854 | 0.15854 | 0.0 | 1.00 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2144 | 0.2144 | 0.2144 | 0.0 | 1.35 Other | | 0.07433 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 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: 276014 ave 276014 max 276014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276014 Ave neighs/atom = 138.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.517735983126, Press = -2.60845109544162 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7879.969 -7879.969 -7949.9043 -7949.9043 270.6567 270.6567 23377.008 23377.008 136.86572 136.86572 7000 -7881.4709 -7881.4709 -7952.8474 -7952.8474 276.23438 276.23438 23371.306 23371.306 1088.2179 1088.2179 Loop time of 15.491 on 1 procs for 1000 steps with 2000 atoms Performance: 5.577 ns/day, 4.303 hours/ns, 64.554 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.245 | 15.245 | 15.245 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037911 | 0.037911 | 0.037911 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13349 | 0.13349 | 0.13349 | 0.0 | 0.86 Other | | 0.07414 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 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 FulllNghs: 277860 ave 277860 max 277860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277860 Ave neighs/atom = 138.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.920547476713, Press = -34.9786968947747 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7871.6125 -7871.6125 -7947.8139 -7947.8139 294.90715 294.90715 23374.943 23374.943 1588.1569 1588.1569 8000 -7870.3741 -7870.3741 -7945.3986 -7945.3986 290.3526 290.3526 23382.037 23382.037 530.64203 530.64203 Loop time of 16.4495 on 1 procs for 1000 steps with 2000 atoms Performance: 5.252 ns/day, 4.569 hours/ns, 60.792 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.064 | 16.064 | 16.064 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11733 | 0.11733 | 0.11733 | 0.0 | 0.71 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23345 | 0.23345 | 0.23345 | 0.0 | 1.42 Other | | 0.03428 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 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: 276906 ave 276906 max 276906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276906 Ave neighs/atom = 138.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.996542880225, Press = -40.1466415172858 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7870.3741 -7870.3741 -7945.3986 -7945.3986 290.3526 290.3526 23382.037 23382.037 530.64203 530.64203 9000 -7873.9264 -7873.9264 -7948.7384 -7948.7384 289.53016 289.53016 23392.93 23392.93 338.63989 338.63989 Loop time of 15.8775 on 1 procs for 1000 steps with 2000 atoms Performance: 5.442 ns/day, 4.410 hours/ns, 62.982 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.62 | 15.62 | 15.62 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057401 | 0.057401 | 0.057401 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16656 | 0.16656 | 0.16656 | 0.0 | 1.05 Other | | 0.034 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 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: 277312 ave 277312 max 277312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277312 Ave neighs/atom = 138.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.982867718087, Press = -19.0724848725902 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7873.9264 -7873.9264 -7948.7384 -7948.7384 289.53016 289.53016 23392.93 23392.93 338.63989 338.63989 10000 -7868.949 -7868.949 -7945.0832 -7945.0832 294.64723 294.64723 23409.072 23409.072 -817.35142 -817.35142 Loop time of 15.7837 on 1 procs for 1000 steps with 2000 atoms Performance: 5.474 ns/day, 4.384 hours/ns, 63.356 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.45 | 15.45 | 15.45 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12802 | 0.12802 | 0.12802 | 0.0 | 0.81 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.17136 | 0.17136 | 0.17136 | 0.0 | 1.09 Other | | 0.03416 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 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: 276758 ave 276758 max 276758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276758 Ave neighs/atom = 138.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.870454203214, Press = -8.9641057367227 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7868.949 -7868.949 -7945.0832 -7945.0832 294.64723 294.64723 23409.072 23409.072 -817.35142 -817.35142 11000 -7872.7006 -7872.7006 -7946.3385 -7946.3385 284.9862 284.9862 23421.555 23421.555 -2070.9801 -2070.9801 Loop time of 18.3747 on 1 procs for 1000 steps with 2000 atoms Performance: 4.702 ns/day, 5.104 hours/ns, 54.423 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 | 17.988 | 17.988 | 17.988 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079606 | 0.079606 | 0.079606 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25239 | 0.25239 | 0.25239 | 0.0 | 1.37 Other | | 0.05437 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 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: 276940 ave 276940 max 276940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276940 Ave neighs/atom = 138.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.720417994912, Press = -6.42248928909366 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7872.7006 -7872.7006 -7946.3385 -7946.3385 284.9862 284.9862 23421.555 23421.555 -2070.9801 -2070.9801 12000 -7868.1793 -7868.1793 -7944.9406 -7944.9406 297.07384 297.07384 23426.52 23426.52 -2467.3722 -2467.3722 Loop time of 18.3486 on 1 procs for 1000 steps with 2000 atoms Performance: 4.709 ns/day, 5.097 hours/ns, 54.500 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 | 17.965 | 17.965 | 17.965 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056722 | 0.056722 | 0.056722 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27265 | 0.27265 | 0.27265 | 0.0 | 1.49 Other | | 0.05416 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 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: 276718 ave 276718 max 276718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276718 Ave neighs/atom = 138.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.945087794558, Press = 3.16528103293197 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7868.1793 -7868.1793 -7944.9406 -7944.9406 297.07384 297.07384 23426.52 23426.52 -2467.3722 -2467.3722 13000 -7871.0544 -7871.0544 -7946.827 -7946.827 293.24775 293.24775 23420.063 23420.063 -2075.136 -2075.136 Loop time of 18.5976 on 1 procs for 1000 steps with 2000 atoms Performance: 4.646 ns/day, 5.166 hours/ns, 53.770 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.203 | 18.203 | 18.203 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07738 | 0.07738 | 0.07738 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.30301 | 0.30301 | 0.30301 | 0.0 | 1.63 Other | | 0.01453 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 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: 276924 ave 276924 max 276924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276924 Ave neighs/atom = 138.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.993964168669, Press = 6.54354596988432 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7871.0544 -7871.0544 -7946.827 -7946.827 293.24775 293.24775 23420.063 23420.063 -2075.136 -2075.136 14000 -7867.8624 -7867.8624 -7945.3245 -7945.3245 299.78641 299.78641 23419.712 23419.712 -1860.0799 -1860.0799 Loop time of 18.8235 on 1 procs for 1000 steps with 2000 atoms Performance: 4.590 ns/day, 5.229 hours/ns, 53.125 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 | 18.459 | 18.459 | 18.459 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087944 | 0.087944 | 0.087944 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2623 | 0.2623 | 0.2623 | 0.0 | 1.39 Other | | 0.01475 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 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: 276660 ave 276660 max 276660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276660 Ave neighs/atom = 138.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.052327883187, Press = 12.9171681217472 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7867.8624 -7867.8624 -7945.3245 -7945.3245 299.78641 299.78641 23419.712 23419.712 -1860.0799 -1860.0799 15000 -7873.0364 -7873.0364 -7947.5876 -7947.5876 288.52111 288.52111 23380.842 23380.842 614.40105 614.40105 Loop time of 18.3303 on 1 procs for 1000 steps with 2000 atoms Performance: 4.713 ns/day, 5.092 hours/ns, 54.554 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.006 | 18.006 | 18.006 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057519 | 0.057519 | 0.057519 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19285 | 0.19285 | 0.19285 | 0.0 | 1.05 Other | | 0.07431 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 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: 276928 ave 276928 max 276928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276928 Ave neighs/atom = 138.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.008245698756, Press = 3.58321002432872 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7873.0364 -7873.0364 -7947.5876 -7947.5876 288.52111 288.52111 23380.842 23380.842 614.40105 614.40105 16000 -7867.8927 -7867.8927 -7945.441 -7945.441 300.12007 300.12007 23377.442 23377.442 1291.899 1291.899 Loop time of 18.7406 on 1 procs for 1000 steps with 2000 atoms Performance: 4.610 ns/day, 5.206 hours/ns, 53.360 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.197 | 18.197 | 18.197 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09723 | 0.09723 | 0.09723 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.35252 | 0.35252 | 0.35252 | 0.0 | 1.88 Other | | 0.09407 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 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: 276912 ave 276912 max 276912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276912 Ave neighs/atom = 138.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.037189296276, Press = 2.01227882429308 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7867.8927 -7867.8927 -7945.441 -7945.441 300.12007 300.12007 23377.442 23377.442 1291.899 1291.899 17000 -7872.4335 -7872.4335 -7948.925 -7948.925 296.03005 296.03005 23361.856 23361.856 1598.1419 1598.1419 Loop time of 18.6699 on 1 procs for 1000 steps with 2000 atoms Performance: 4.628 ns/day, 5.186 hours/ns, 53.562 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.307 | 18.307 | 18.307 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11735 | 0.11735 | 0.11735 | 0.0 | 0.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23122 | 0.23122 | 0.23122 | 0.0 | 1.24 Other | | 0.01431 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 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: 277430 ave 277430 max 277430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277430 Ave neighs/atom = 138.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.220415363751, Press = 4.34033112213066 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7872.4335 -7872.4335 -7948.925 -7948.925 296.03005 296.03005 23361.856 23361.856 1598.1419 1598.1419 18000 -7870.5684 -7870.5684 -7948.0738 -7948.0738 299.95375 299.95375 23373.147 23373.147 798.72893 798.72893 Loop time of 19.086 on 1 procs for 1000 steps with 2000 atoms Performance: 4.527 ns/day, 5.302 hours/ns, 52.395 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 | 18.571 | 18.571 | 18.571 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10055 | 0.10055 | 0.10055 | 0.0 | 0.53 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.35871 | 0.35871 | 0.35871 | 0.0 | 1.88 Other | | 0.05511 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 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: 277156 ave 277156 max 277156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277156 Ave neighs/atom = 138.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.24890281919, Press = 0.606975845815251 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7870.5684 -7870.5684 -7948.0738 -7948.0738 299.95375 299.95375 23373.147 23373.147 798.72893 798.72893 19000 -7872.7326 -7872.7326 -7947.2352 -7947.2352 288.33248 288.33248 23339.185 23339.185 3230.5669 3230.5669 Loop time of 18.2031 on 1 procs for 1000 steps with 2000 atoms Performance: 4.746 ns/day, 5.056 hours/ns, 54.936 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 | 17.838 | 17.838 | 17.838 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1176 | 0.1176 | 0.1176 | 0.0 | 0.65 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23307 | 0.23307 | 0.23307 | 0.0 | 1.28 Other | | 0.01401 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 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: 277082 ave 277082 max 277082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277082 Ave neighs/atom = 138.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.231838036428, Press = -5.12833322214647 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7872.7326 -7872.7326 -7947.2352 -7947.2352 288.33248 288.33248 23339.185 23339.185 3230.5669 3230.5669 20000 -7870.8956 -7870.8956 -7947.0631 -7947.0631 294.7761 294.7761 23366.064 23366.064 1873.1717 1873.1717 Loop time of 22.0778 on 1 procs for 1000 steps with 2000 atoms Performance: 3.913 ns/day, 6.133 hours/ns, 45.294 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.597 | 21.597 | 21.597 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10783 | 0.10783 | 0.10783 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35851 | 0.35851 | 0.35851 | 0.0 | 1.62 Other | | 0.01401 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 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: 277466 ave 277466 max 277466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277466 Ave neighs/atom = 138.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.376796363044, Press = -4.89160841585602 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7870.8956 -7870.8956 -7947.0631 -7947.0631 294.7761 294.7761 23366.064 23366.064 1873.1717 1873.1717 21000 -7870.8792 -7870.8792 -7945.6785 -7945.6785 289.48095 289.48095 23391.884 23391.884 -20.02001 -20.02001 Loop time of 23.9497 on 1 procs for 1000 steps with 2000 atoms Performance: 3.608 ns/day, 6.653 hours/ns, 41.754 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.355 | 23.355 | 23.355 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16714 | 0.16714 | 0.16714 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.36266 | 0.36266 | 0.36266 | 0.0 | 1.51 Other | | 0.06446 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 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: 276846 ave 276846 max 276846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276846 Ave neighs/atom = 138.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.424986961394, Press = -2.49245304083763 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7870.8792 -7870.8792 -7945.6785 -7945.6785 289.48095 289.48095 23391.884 23391.884 -20.02001 -20.02001 22000 -7865.8879 -7865.8879 -7944.4624 -7944.4624 304.09135 304.09135 23414.314 23414.314 -1190.618 -1190.618 Loop time of 22.6339 on 1 procs for 1000 steps with 2000 atoms Performance: 3.817 ns/day, 6.287 hours/ns, 44.181 timesteps/s 28.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.081 | 22.081 | 22.081 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15672 | 0.15672 | 0.15672 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26182 | 0.26182 | 0.26182 | 0.0 | 1.16 Other | | 0.1341 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 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: 277198 ave 277198 max 277198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277198 Ave neighs/atom = 138.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.469024816152, Press = -4.2285058437808 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7865.8879 -7865.8879 -7944.4624 -7944.4624 304.09135 304.09135 23414.314 23414.314 -1190.618 -1190.618 23000 -7871.4953 -7871.4953 -7946.3022 -7946.3022 289.51051 289.51051 23413.887 23413.887 -1508.5992 -1508.5992 Loop time of 22.8295 on 1 procs for 1000 steps with 2000 atoms Performance: 3.785 ns/day, 6.342 hours/ns, 43.803 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.395 | 22.395 | 22.395 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097331 | 0.097331 | 0.097331 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29349 | 0.29349 | 0.29349 | 0.0 | 1.29 Other | | 0.0439 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 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: 276780 ave 276780 max 276780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276780 Ave neighs/atom = 138.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.543104203229, Press = -1.38345824909402 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7871.4953 -7871.4953 -7946.3022 -7946.3022 289.51051 289.51051 23413.887 23413.887 -1508.5992 -1508.5992 24000 -7870.7376 -7870.7376 -7946.2237 -7946.2237 292.13895 292.13895 23415.891 23415.891 -1818.0006 -1818.0006 Loop time of 23.1989 on 1 procs for 1000 steps with 2000 atoms Performance: 3.724 ns/day, 6.444 hours/ns, 43.105 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.784 | 22.784 | 22.784 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097403 | 0.097403 | 0.097403 | 0.0 | 0.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2631 | 0.2631 | 0.2631 | 0.0 | 1.13 Other | | 0.05405 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 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: 276706 ave 276706 max 276706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276706 Ave neighs/atom = 138.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.253965060955, Press = 4.95052144043605 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7879.6966 -7879.6966 -7952.1128 -7952.1128 280.25819 280.25819 23397.417 23397.417 -860.78395 -860.78395 25000 -7884.2025 -7884.2025 -7952.8492 -7952.8492 265.6698 265.6698 23410.196 23410.196 -2099.4688 -2099.4688 Loop time of 23.3363 on 1 procs for 1000 steps with 2000 atoms Performance: 3.702 ns/day, 6.482 hours/ns, 42.852 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.93 | 22.93 | 22.93 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14932 | 0.14932 | 0.14932 | 0.0 | 0.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2032 | 0.2032 | 0.2032 | 0.0 | 0.87 Other | | 0.0541 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 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: 276442 ave 276442 max 276442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276442 Ave neighs/atom = 138.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.241049900635, Press = 1.96404686001292 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7884.2025 -7884.2025 -7952.8492 -7952.8492 265.6698 265.6698 23410.196 23410.196 -2099.4688 -2099.4688 26000 -7880.2779 -7880.2779 -7949.7958 -7949.7958 269.04155 269.04155 23379.297 23379.297 278.68816 278.68816 Loop time of 23.8794 on 1 procs for 1000 steps with 2000 atoms Performance: 3.618 ns/day, 6.633 hours/ns, 41.877 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.32 | 23.32 | 23.32 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11824 | 0.11824 | 0.11824 | 0.0 | 0.50 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.36661 | 0.36661 | 0.36661 | 0.0 | 1.54 Other | | 0.0746 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 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: 276318 ave 276318 max 276318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276318 Ave neighs/atom = 138.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220783433507, Press = 0.707835136640853 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7880.2779 -7880.2779 -7949.7958 -7949.7958 269.04155 269.04155 23379.297 23379.297 278.68816 278.68816 27219 27000 -7868.1595 -7868.1595 -7944.2577 -7944.2577 294.50807 294.50807 23428.288 23428.288 -2285.1576 -2285.1576 Loop time of 23.6145 on 1 procs for 1000 steps with 2000 atoms Performance: 3.659 ns/day, 6.560 hours/ns, 42.347 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.066 | 23.066 | 23.066 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15852 | 0.15852 | 0.15852 | 0.0 | 0.67 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35468 | 0.35468 | 0.35468 | 0.0 | 1.50 Other | | 0.03501 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 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: 276800 ave 276800 max 276800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276800 Ave neighs/atom = 138.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.351004711721, Press = 0.0974355200149073 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7868.1595 -7868.1595 -7944.2577 -7944.2577 294.50807 294.50807 23428.288 23428.288 -2285.1576 -2285.1576 28000 -7870.0192 -7870.0192 -7946.9676 -7946.9676 297.79837 297.79837 23406.722 23406.722 -1027.2104 -1027.2104 Loop time of 22.5536 on 1 procs for 1000 steps with 2000 atoms Performance: 3.831 ns/day, 6.265 hours/ns, 44.339 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.068 | 22.068 | 22.068 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038504 | 0.038504 | 0.038504 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.43247 | 0.43247 | 0.43247 | 0.0 | 1.92 Other | | 0.01466 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 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: 276504 ave 276504 max 276504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276504 Ave neighs/atom = 138.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.417887902018, Press = 0.470714088859308 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7870.0192 -7870.0192 -7946.9676 -7946.9676 297.79837 297.79837 23406.722 23406.722 -1027.2104 -1027.2104 29000 -7868.4941 -7868.4941 -7944.0837 -7944.0837 292.53957 292.53957 23409.845 23409.845 -912.99309 -912.99309 Loop time of 24.0449 on 1 procs for 1000 steps with 2000 atoms Performance: 3.593 ns/day, 6.679 hours/ns, 41.589 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.51 | 23.51 | 23.51 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21764 | 0.21764 | 0.21764 | 0.0 | 0.91 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30336 | 0.30336 | 0.30336 | 0.0 | 1.26 Other | | 0.01416 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 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: 276762 ave 276762 max 276762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276762 Ave neighs/atom = 138.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.435977401124, Press = 0.524042366514788 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7868.4941 -7868.4941 -7944.0837 -7944.0837 292.53957 292.53957 23409.845 23409.845 -912.99309 -912.99309 30000 -7873.1289 -7873.1289 -7947.3609 -7947.3609 287.28561 287.28561 23414.825 23414.825 -1716.4685 -1716.4685 Loop time of 22.1332 on 1 procs for 1000 steps with 2000 atoms Performance: 3.904 ns/day, 6.148 hours/ns, 45.181 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.604 | 21.604 | 21.604 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10968 | 0.10968 | 0.10968 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32589 | 0.32589 | 0.32589 | 0.0 | 1.47 Other | | 0.09315 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 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: 276846 ave 276846 max 276846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276846 Ave neighs/atom = 138.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.354921447566, Press = 0.945968704055811 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7873.1289 -7873.1289 -7947.3609 -7947.3609 287.28561 287.28561 23414.825 23414.825 -1716.4685 -1716.4685 31000 -7869.5395 -7869.5395 -7943.7193 -7943.7193 287.08349 287.08349 23417.211 23417.211 -1565.2763 -1565.2763 Loop time of 21.5597 on 1 procs for 1000 steps with 2000 atoms Performance: 4.007 ns/day, 5.989 hours/ns, 46.383 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.026 | 21.026 | 21.026 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12788 | 0.12788 | 0.12788 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35134 | 0.35134 | 0.35134 | 0.0 | 1.63 Other | | 0.05415 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 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: 276546 ave 276546 max 276546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276546 Ave neighs/atom = 138.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.335618449128, Press = 0.339578206074969 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7869.5395 -7869.5395 -7943.7193 -7943.7193 287.08349 287.08349 23417.211 23417.211 -1565.2763 -1565.2763 32000 -7871.829 -7871.829 -7947.885 -7947.885 294.34483 294.34483 23402.484 23402.484 -798.31032 -798.31032 Loop time of 21.851 on 1 procs for 1000 steps with 2000 atoms Performance: 3.954 ns/day, 6.070 hours/ns, 45.765 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.266 | 21.266 | 21.266 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25717 | 0.25717 | 0.25717 | 0.0 | 1.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31396 | 0.31396 | 0.31396 | 0.0 | 1.44 Other | | 0.014 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 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: 277120 ave 277120 max 277120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277120 Ave neighs/atom = 138.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.320027280289, Press = 2.61361925784427 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7871.829 -7871.829 -7947.885 -7947.885 294.34483 294.34483 23402.484 23402.484 -798.31032 -798.31032 33000 -7869.6172 -7869.6172 -7945.3543 -7945.3543 293.11038 293.11038 23404.693 23404.693 -711.34291 -711.34291 Loop time of 21.151 on 1 procs for 1000 steps with 2000 atoms Performance: 4.085 ns/day, 5.875 hours/ns, 47.279 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.676 | 20.676 | 20.676 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077663 | 0.077663 | 0.077663 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36351 | 0.36351 | 0.36351 | 0.0 | 1.72 Other | | 0.03425 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 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: 276808 ave 276808 max 276808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276808 Ave neighs/atom = 138.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.37606175911, Press = 1.50127537683864 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7869.6172 -7869.6172 -7945.3543 -7945.3543 293.11038 293.11038 23404.693 23404.693 -711.34291 -711.34291 34000 -7871.6436 -7871.6436 -7946.3148 -7946.3148 288.98506 288.98506 23395.011 23395.011 -243.28703 -243.28703 Loop time of 19.7635 on 1 procs for 1000 steps with 2000 atoms Performance: 4.372 ns/day, 5.490 hours/ns, 50.598 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 | 19.399 | 19.399 | 19.399 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087049 | 0.087049 | 0.087049 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26291 | 0.26291 | 0.26291 | 0.0 | 1.33 Other | | 0.01406 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 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: 276924 ave 276924 max 276924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276924 Ave neighs/atom = 138.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.338916980303, Press = 1.57077074092046 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7871.6436 -7871.6436 -7946.3148 -7946.3148 288.98506 288.98506 23395.011 23395.011 -243.28703 -243.28703 35000 -7873.3529 -7873.3529 -7947.8537 -7947.8537 288.32586 288.32586 23383.406 23383.406 475.57639 475.57639 Loop time of 20.2816 on 1 procs for 1000 steps with 2000 atoms Performance: 4.260 ns/day, 5.634 hours/ns, 49.306 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.905 | 19.905 | 19.905 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077583 | 0.077583 | 0.077583 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2644 | 0.2644 | 0.2644 | 0.0 | 1.30 Other | | 0.03469 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 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: 276846 ave 276846 max 276846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276846 Ave neighs/atom = 138.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.225961618969, Press = 1.13619836133004 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7873.3529 -7873.3529 -7947.8537 -7947.8537 288.32586 288.32586 23383.406 23383.406 475.57639 475.57639 36000 -7869.6919 -7869.6919 -7946.8885 -7946.8885 298.75889 298.75889 23388.491 23388.491 367.92555 367.92555 Loop time of 19.3636 on 1 procs for 1000 steps with 2000 atoms Performance: 4.462 ns/day, 5.379 hours/ns, 51.643 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 | 18.997 | 18.997 | 18.997 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098107 | 0.098107 | 0.098107 | 0.0 | 0.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23446 | 0.23446 | 0.23446 | 0.0 | 1.21 Other | | 0.03442 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 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: 276828 ave 276828 max 276828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276828 Ave neighs/atom = 138.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.158836558017, Press = 1.19402554808509 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7869.6919 -7869.6919 -7946.8885 -7946.8885 298.75889 298.75889 23388.491 23388.491 367.92555 367.92555 37000 -7875.331 -7875.331 -7950.068 -7950.068 289.23994 289.23994 23369.519 23369.519 1271.9533 1271.9533 Loop time of 19.412 on 1 procs for 1000 steps with 2000 atoms Performance: 4.451 ns/day, 5.392 hours/ns, 51.514 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 | 18.928 | 18.928 | 18.928 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11695 | 0.11695 | 0.11695 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31323 | 0.31323 | 0.31323 | 0.0 | 1.61 Other | | 0.05423 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 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: 277060 ave 277060 max 277060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277060 Ave neighs/atom = 138.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.115300622791, Press = 1.80608928186006 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7875.331 -7875.331 -7950.068 -7950.068 289.23994 289.23994 23369.519 23369.519 1271.9533 1271.9533 38000 -7870.9855 -7870.9855 -7946.6877 -7946.6877 292.97537 292.97537 23350.005 23350.005 2970.1068 2970.1068 Loop time of 20.4074 on 1 procs for 1000 steps with 2000 atoms Performance: 4.234 ns/day, 5.669 hours/ns, 49.002 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 | 19.878 | 19.878 | 19.878 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13888 | 0.13888 | 0.13888 | 0.0 | 0.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35549 | 0.35549 | 0.35549 | 0.0 | 1.74 Other | | 0.03506 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 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: 276862 ave 276862 max 276862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276862 Ave neighs/atom = 138.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.091000623815, Press = 1.60427993809301 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7870.9855 -7870.9855 -7946.6877 -7946.6877 292.97537 292.97537 23350.005 23350.005 2970.1068 2970.1068 39000 -7868.3682 -7868.3682 -7945.5828 -7945.5828 298.82843 298.82843 23364.433 23364.433 2119.1292 2119.1292 Loop time of 20.2837 on 1 procs for 1000 ste2000 atoms Performance: 4.364 ns/day, 5.499 hours/ns, 50.511 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 | 19.328 | 19.328 | 19.328 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19243 | 0.19243 | 0.19243 | 0.0 | 0.97 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24153 | 0.24153 | 0.24153 | 0.0 | 1.22 Other | | 0.03542 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 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: 276746 ave 276746 max 276746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276746 Ave neighs/atom = 138.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.169453362555, Press = 1.50361553600162 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7881.4669 -7881.4669 -7950.9325 -7950.9325 268.83888 268.83888 23440.423 23440.423 -3934.0333 -3934.0333 40000 -7883.8549 -7883.8549 -7952.1791 -7952.1791 264.42184 264.42184 23396.416 23396.416 -1185.6615 -1185.6615 Loop time of 20.1623 on 1 procs for 1000 steps with 2000 atoms Performance: 4.285 ns/day, 5.601 hours/ns, 49.598 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 | 19.715 | 19.715 | 19.715 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099691 | 0.099691 | 0.099691 | 0.0 | 0.49 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29256 | 0.29256 | 0.29256 | 0.0 | 1.45 Other | | 0.05534 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 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: 276072 ave 276072 max 276072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276072 Ave neighs/atom = 138.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18922267473, Press = -0.29594959212197 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7883.8549 -7883.8549 -7952.1791 -7952.1791 264.42184 264.42184 23396.416 23396.416 -1185.6615 -1185.6615 41000 -7879.5613 -7879.5613 -7951.1612 -7951.1612 277.09875 277.09875 23362.576 23362.576 1825.5055 1825.5055 Loop time of 17.8732 on 1 procs for 1000 steps with 2000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.950 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 | 17.443 | 17.443 | 17.443 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1311 | 0.1311 | 0.1311 | 0.0 | 0.73 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24392 | 0.24392 | 0.24392 | 0.0 | 1.36 Other | | 0.05477 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 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: 276458 ave 276458 max 276458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276458 Ave neighs/atom = 138.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188249288523, Press = 0.952727233587487 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7879.5613 -7879.5613 -7951.1612 -7951.1612 277.09875 277.09875 23362.576 23362.576 1825.5055 1825.5055 42000 -7883.29 -7883.29 -7953.7415 -7953.7415 272.65461 272.65461 23368.242 23368.242 1002.8707 1002.8707 Loop time of 17.41 on 1 procs for 1000 steps with 2000 atoms Performance: 4.963 ns/day, 4.836 hours/ns, 57.438 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.977 | 16.977 | 16.977 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1422 | 0.1422 | 0.1422 | 0.0 | 0.82 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25586 | 0.25586 | 0.25586 | 0.0 | 1.47 Other | | 0.0349 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 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: 276808 ave 276808 max 276808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276808 Ave neighs/atom = 138.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.238349722991, Press = 1.65850359553161 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7883.29 -7883.29 -7953.7415 -7953.7415 272.65461 272.65461 23368.242 23368.242 1002.8707 1002.8707 43000 -7881.8743 -7881.8743 -7952.5244 -7952.5244 273.42317 273.42317 23370.592 23370.592 891.51422 891.51422 Loop time of 18.5886 on 1 procs for 1000 steps with 2000 atoms Performance: 4.648 ns/day, 5.164 hours/ns, 53.796 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.133 | 18.133 | 18.133 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079638 | 0.079638 | 0.079638 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3209 | 0.3209 | 0.3209 | 0.0 | 1.73 Other | | 0.05531 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 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: 276404 ave 276404 max 276404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276404 Ave neighs/atom = 138.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.237483299388, Press = 2.75899790193532 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7881.8743 -7881.8743 -7952.5244 -7952.5244 273.42317 273.42317 23370.592 23370.592 891.51422 891.51422 44000 -7880.5637 -7880.5637 -7951.9666 -7951.9666 276.33678 276.33678 23421.814 23421.814 -2653.5975 -2653.5975 Loop time of 17.4859 on 1 procs for 1000 steps with 2000 atoms Performance: 4.941 ns/day, 4.857 hours/ns, 57.189 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.115 | 17.115 | 17.115 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099814 | 0.099814 | 0.099814 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23588 | 0.23588 | 0.23588 | 0.0 | 1.35 Other | | 0.03482 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 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: 276816 ave 276816 max 276816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276816 Ave neighs/atom = 138.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.232110557213, Press = 3.11634965373756 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7880.5637 -7880.5637 -7951.9666 -7951.9666 276.33678 276.33678 23421.814 23421.814 -2653.5975 -2653.5975 45000 -7882.7197 -7882.7197 -7953.2773 -7953.2773 273.06555 273.06555 23410.513 23410.513 -2087.955 -2087.955 Loop time of 18.5409 on 1 procs for 1000 steps with 2000 atoms Performance: 4.660 ns/day, 5.150 hours/ns, 53.935 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.937 | 17.937 | 17.937 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17481 | 0.17481 | 0.17481 | 0.0 | 0.94 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.41525 | 0.41525 | 0.41525 | 0.0 | 2.24 Other | | 0.0136 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 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: 276086 ave 276086 max 276086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276086 Ave neighs/atom = 138.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.250292694043, Press = 0.900057082434273 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7882.7197 -7882.7197 -7953.2773 -7953.2773 273.06555 273.06555 23410.513 23410.513 -2087.955 -2087.955 46000 -7882.498 -7882.498 -7953.9493 -7953.9493 276.52404 276.52404 23377.018 23377.018 41.684791 41.684791 Loop time of 18.1293 on 1 procs for 1000 steps with 2000 atoms Performance: 4.766 ns/day, 5.036 hours/ns, 55.159 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 | 17.694 | 17.694 | 17.694 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11708 | 0.11708 | 0.11708 4 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40018 | 0.40018 | 0.40018 | 0.0 | 2.26 Other | | 0.03404 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 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: 277564 ave 277564 max 277564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277564 Ave neighs/atom = 138.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.694451553146, Press = 1.06249317769667 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7855.7572 -7855.7572 -7939.0261 -7939.0261 322.25908 322.25908 23431.548 23431.548 -1629.9056 -1629.9056 47000 -7858.6406 -7858.6406 -7941.2934 -7941.2934 319.87514 319.87514 23410.296 23410.296 -708.78061 -708.78061 Loop time of 20.7526 on 1 procs for 1000 steps with 2000 atoms Performance: 4.163 ns/day, 5.765 hours/ns, 48.187 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.423 | 20.423 | 20.423 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086296 | 0.086296 | 0.086296 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20964 | 0.20964 | 0.20964 | 0.0 | 1.01 Other | | 0.03381 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 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: 277266 ave 277266 max 277266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277266 Ave neighs/atom = 138.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.725131951697, Press = 2.38246375272265 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7858.6406 -7858.6406 -7941.2934 -7941.2934 319.87514 319.87514 23410.296 23410.296 -708.78061 -708.78061 48000 -7862.1742 -7862.1742 -7942.8644 -7942.8644 312.2795 312.2795 23372.447 23372.447 1920.6787 1920.6787 Loop time of 20.3785 on 1 procs for 1000 steps with 2000 atoms Performance: 4.240 ns/day, 5.661 hours/ns, 49.071 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.895 | 19.895 | 19.895 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057451 | 0.057451 | 0.057451 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36225 | 0.36225 | 0.36225 | 0.0 | 1.78 Other | | 0.06402 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 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: 277100 ave 277100 max 277100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277100 Ave neighs/atom = 138.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.723218420493, Press = 0.595118019970438 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7862.1742 -7862.1742 -7942.8644 -7942.8644 312.2795 312.2795 23372.447 23372.447 1920.6787 1920.6787 49000 -7859.5407 -7859.5407 -7940.6978 -7940.6978 314.08639 314.08639 23426.968 23426.968 -1645.3663 -1645.3663 Loop time of 19.949 on 1 procs for 1000 steps with 2000 atoms Performance: 4.331 ns/day, 5.541 hours/ns, 50.128 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.475 | 19.475 | 19.475 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095926 | 0.095926 | 0.095926 | 0.0 | 0.48 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30389 | 0.30389 | 0.30389 | 0.0 | 1.52 Other | | 0.0739 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 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: 277586 ave 277586 max 277586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277586 Ave neighs/atom = 138.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.663071892434, Press = -0.215232671804579 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7859.5407 -7859.5407 -7940.6978 -7940.6978 314.08639 314.08639 23426.968 23426.968 -1645.3663 -1645.3663 50000 -7862.7825 -7862.7825 -7942.1109 -7942.1109 307.00916 307.00916 23429.147 23429.147 -1751.2736 -1751.2736 Loop time of 19.4032 on 1 procs for 1000 steps with 2000 atoms Performance: 4.453 ns/day, 5.390 hours/ns, 51.538 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 | 18.86 | 18.86 | 18.86 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11725 | 0.11725 | 0.11725 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.35199 | 0.35199 | 0.35199 | 0.0 | 1.81 Other | | 0.07415 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 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: 277196 ave 277196 max 277196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277196 Ave neighs/atom = 138.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.654564364236, Press = 2.20610065418216 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7862.7825 -7862.7825 -7942.1109 -7942.1109 307.00916 307.00916 23429.147 23429.147 -1751.2736 -1751.2736 51000 -7857.4715 -7857.4715 -7939.8895 -7939.8895 318.96604 318.96604 23386.259 23386.259 1347.6777 1347.6777 Loop time of 18.8446 on 1 procs for 1000 steps with 2000 atoms Performance: 4.585 ns/day, 5.235 hours/ns, 53.066 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 | 18.401 | 18.401 | 18.401 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13472 | 0.13472 | 0.13472 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27418 | 0.27418 | 0.27418 | 0.0 | 1.45 Other | | 0.03443 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 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: 276756 ave 276756 max 276756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276756 Ave neighs/atom = 138.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.655745110673, Press = 2.3294849759639 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7857.4715 -7857.4715 -7939.8895 -7939.8895 318.96604 318.96604 23386.259 23386.259 1347.6777 1347.6777 52000 -7862.3599 -7862.3599 -7940.0659 -7940.0659 300.72995 300.72995 23389.445 23389.445 975.63718 975.63718 Loop time of 18.7577 on 1 procs for 1000 steps with 2000 atoms Performance: 4.606 ns/day, 5.210 hours/ns, 53.311 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 | 18.395 | 18.395 | 18.395 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096503 | 0.096503 | 0.096503 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21239 | 0.21239 | 0.21239 | 0.0 | 1.13 Other | | 0.05376 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 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: 277438 ave 277438 max 277438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277438 Ave neighs/atom = 138.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.671707745495, Press = 1.17611563267813 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7862.3599 -7862.3599 -7940.0659 -7940.0659 300.72995 300.72995 23389.445 23389.445 975.63718 975.63718 53000 -7854.4437 -7854.4437 -7938.0958 -7938.0958 323.74231 323.74231 23412.747 23412.747 -64.887035 -64.887035 Loop time of 17.1876 on 1 procs for 1000 steps with 2000 atoms Performance: 5.027 ns/day, 4.774 hours/ns, 58.182 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.936 | 16.936 | 16.936 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05679 | 0.05679 | 0.05679 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18155 | 0.18155 | 0.18155 | 0.0 | 1.06 Other | | 0.01334 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 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: 277358 ave 277358 max 277358 mistogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276630 Ave neighs/atom = 138.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219231685264, Press = 1.02785667380539 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7881.0653 -7881.0653 -7952.2661 -7952.2661 275.55419 275.55419 23365.82 23365.82 1494.2318 1494.2318 54000 -7882.0777 -7882.0777 -7951.2178 -7951.2178 267.57958 267.57958 23391.874 23391.874 -291.45419 -291.45419 Loop time of 18.0325 on 1 procs for 1000 steps with 2000 atoms Performance: 4.791 ns/day, 5.009 hours/ns, 55.456 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 | 17.45 | 17.45 | 17.45 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15447 | 0.15447 | 0.15447 | 0.0 | 0.86 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3535 | 0.3535 | 0.3535 | 0.0 | 1.96 Other | | 0.07407 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 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: 276728 ave 276728 max 276728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276728 Ave neighs/atom = 138.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.237719314371, Press = 1.88897813570732 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7882.0777 -7882.0777 -7951.2178 -7951.2178 267.57958 267.57958 23391.874 23391.874 -291.45419 -291.45419 55000 -7878.8687 -7878.8687 -7950.603 -7950.603 277.61902 277.61902 23428.332 23428.332 -2909.5468 -2909.5468 Loop time of 18.2856 on 1 procs for 1000 steps with 2000 atoms Performance: 4.725 ns/day, 5.079 hours/ns, 54.688 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.96 | 17.96 | 17.96 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096631 | 0.096631 | 0.096631 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21484 | 0.21484 | 0.21484 | 0.0 | 1.17 Other | | 0.01414 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 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: 276484 ave 276484 max 276484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276484 Ave neighs/atom = 138.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.292136239816, Press = 0.31301950516794 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7878.8687 -7878.8687 -7950.603 -7950.603 277.61902 277.61902 23428.332 23428.332 -2909.5468 -2909.5468 56000 -7881.3907 -7881.3907 -7952.7797 -7952.7797 276.28278 276.28278 23398.731 23398.731 -1167.5486 -1167.5486 Loop time of 17.6082 on 1 procs for 1000 steps with 2000 atoms Performance: 4.907 ns/day, 4.891 hours/ns, 56.792 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.238 | 17.238 | 17.238 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096461 | 0.096461 | 0.096461 | 0.0 | 0.55 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.21168 | 0.21168 | 0.21168 | 0.0 | 1.20 Other | | 0.06253 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 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: 276432 ave 276432 max 276432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276432 Ave neighs/atom = 138.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.308032550094, Press = -0.370783306214761 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7881.3907 -7881.3907 -7952.7797 -7952.7797 276.28278 276.28278 23398.731 23398.731 -1167.5486 -1167.5486 57000 -7880.4723 -7880.4723 -7952.455 -7952.455 278.58051 278.58051 23355.413 23355.413 2020.7926 2020.7926 Loop time of 18.3288 on 1 procs for 1000 steps with 2000 atoms Performance: 4.714 ns/day, 5.091 hours/ns, 54.559 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 | 17.998 | 17.998 | 17.998 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057455 | 0.057455 | 0.057455 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22994 | 0.22994 | 0.22994 | 0.0 | 1.25 Other | | 0.04377 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 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: 276240 ave 276240 max 276240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276240 Ave neighs/atom = 138.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.34934866956, Press = -0.846850159861512 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7880.4723 -7880.4723 -7952.455 -7952.455 278.58051 278.58051 23355.413 23355.413 2020.7926 2020.7926 58000 -7881.2688 -7881.2688 -7953.3461 -7953.3461 278.94662 278.94662 23342.797 23342.797 2541.5806 2541.5806 Loop time of 18.5441 on 1 procs for 1000 steps with 2000 atoms Performance: 4.659 ns/day, 5.151 hours/ns, 53.925 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 | 18.109 | 18.109 | 18.109 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12747 | 0.12747 | 0.12747 | 0.0 | 0.69 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27366 | 0.27366 | 0.27366 | 0.0 | 1.48 Other | | 0.03397 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 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: 276960 ave 276960 max 276960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276960 Ave neighs/atom = 138.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.34816852427, Press = 0.847359126589642 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7881.2688 -7881.2688 -7953.3461 -7953.3461 278.94662 278.94662 23342.797 23342.797 2541.5806 2541.5806 59000 -7882.9603 -7882.9603 -7953.3158 -7953.3158 272.28305 272.28305 23374.214 23374.214 532.16935 532.16935 Loop time of 19.0895 on 1 procs for 1000 steps with 2000 atoms Performance: 4.526 ns/day, 5.303 hours/ns, 52.385 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.583 | 18.583 | 18.583 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15762 | 0.15762 | 0.15762 | 0.0 | 0.83 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.27489 | 0.27489 | 0.27489 | 0.0 | 1.44 Other | | 0.07419 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 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: 276946 ave 276946 max 276946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276946 Ave neighs/atom = 138.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.344528603157, Press = 1.20300269042167 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7882.9603 -7882.9603 -7953.3158 -7953.3158 272.28305 272.28305 23374.214 23374.214 532.16935 532.16935 60000 -7880.9094 -7880.9094 -7951.7743 -7951.7743 274.25421 274.25421 23389.524 23389.524 -379.13713 -379.13713 Loop time of 18.2931 on 1 procs for 1000 steps with 2000 atoms Performance: 4.723 ns/day, 5.081 hours/ns, 54.665 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.888 | 17.888 | 17.888 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097953 | 0.097953 | 0.097953 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27336 | 0.27336 | 0.27336 | 0.0 | 1.49 Other | | 0.03384 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 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: 276424 ave 276424 max 276424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276424 Ave neighs/atom = 138.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.306118081542, Press = 0.938839913061452 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7880.9094 -7880.9094 -7951.7743 -7951.7743 274.25421 274.25421 23389.524 23389.524 -379.13713 -379.13713 61000 -7886.421 -7886.421 -7955.7777 -7955.7777 268.41778 268.41778 23401.922 23401.922 -1331.4709 -1331.4709 Loop time of 17.1647 on 1 procs for 1000 steps with 2000 atoms Performance: 5.034 ns/day, 4.768 hours/ns, 58.259 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.783 | 16.783 | 16.783 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056391 | 0.056391 | 0.056391 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25121 | 0.25121 | 0.25121 | 0.0 | 1.46 Other | | 0.07394 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 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: 276748 ave 276748 max 276748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276748 Ave neighs/atom = 138.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.276849415697, Press = 1.08264046882614 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7886.421 -7886.421 -7955.7777 -7955.7777 268.41778 268.41778 23401.922 23401.922 -1331.4709 -1331.4709 62000 -7879.5204 -7879.5204 -7951.0357 -7951.0357 276.77147 276.77147 23433.34 23433.34 -3394.6886 -3394.6886 Loop time of 16.9971 on 1 procs for 1000 steps with 2000 atoms Performance: 5.083 ns/day, 4.721 hours/ns, 58.834 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.622 | 16.622 | 16.622 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077241 | 0.077241 | 0.077241 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24361 | 0.24361 | 0.24361 | 0.0 | 1.43 Other | | 0.05382 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 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: 275848 ave 275848 max 275848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275848 Ave neighs/atom = 137.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.255318619575, Press = 0.213615697090481 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7879.5204 -7879.5204 -7951.0357 -7951.0357 276.77147 276.77147 23433.34 23433.34 -3394.6886 -3394.6886 63000 -7881.1937 -7881.1937 -7950.6792 -7950.6792 268.91624 268.91624 23395.199 23395.199 -623.49666 -623.49666 Loop time of 18.7844 on 1 procs for 1000 steps with 2000 atoms Performance: 4.600 ns/day, 5.218 hours/ns, 53.236 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 | 18.275 | 18.275 | 18.275 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15049 | 0.15049 | 0.15049 | 0.0 | 0.85 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30511 | 0.30511 | 0.30511 | 0.0 | 1.72 Other | | 0.04426 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 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: 277196 ave 277196 max 277196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277196 Ave neighs/atom = 138.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.830161120108, Press = 0.951916152272669 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7859.1047 -7859.1047 -7940.9194 -7940.9194 316.63117 316.63117 23425.281 23425.281 -1618.6307 -1618.6307 64000 -7860.2722 -7860.2722 -7941.0647 -7941.0647 312.67539 312.67539 23397.761 23397.761 401.23191 401.23191 Loop time of 17.7574 on 1 procs for 1000 steps with 2000 atoms Performance: 4.866 ns/day, 4.933 hours/ns, 56.315 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 | 17.279 | 17.279 | 17.279 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13828 | 0.13828 | 0.13828 | 0.0 | 0.78 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.27167 | 0.27167 | 0.27167 | 0.0 | 1.53 Other | | 0.06797 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 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: 277138 ave 277138 max 277138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277138 Ave neighs/atom = 138.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.882971406063, Press = 1.61609317498279 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7860.2722 -7860.2722 -7941.0647 -7941.0647 312.67539 312.67539 23397.761 23397.761 401.23191 401.23191 65000 -7856.7858 -7856.7858 -7939.3421 -7939.3421 319.5013 319.5013 23377.675 23377.675 2272.5766 2272.5766 Loop time of 16.877 on 1 procs for 1000 steps with 2000 atoms Performance: 5.119 ns/day, 4.688 hours/ns, 59.252 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.514 | 16.514 | 16.514 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11649 | 0.11649 | 0.11649 | 0.0 | 0.69 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21246 | 0.21246 | 0.21246 | 0.0 | 1.26 Other | | 0.03374 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 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: 277478 ave 277478 max 277478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277478 Ave neighs/atom = 138.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899555731232, Press = -0.0263886553699908 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7856.7858 -7856.7858 -7939.3421 -7939.3421 319.5013 319.5013 23377.675 23377.675 2272.5766 2272.5766 66000 -7860.4502 -7860.4502 -7943.6738 -7943.6738 322.08386 322.08386 23441.035 23441.035 -2676.6377 -2676.6377 Loop time of 17.2457 on 1 procs for 1000 steps with 2000 atoms Performance: 5.010 ns/day, 4.790 hours/ns, 57.985 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.898 | 16.898 | 16.898 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12545 | 0.12545 | 0.12545 | 0.0 | 0.73 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16851 | 0.16851 | 0.16851 | 0.0 | 0.98 Other | | 0.05368 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 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: 277692 ave 277692 max 277692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277692 Ave neighs/atom = 138.846 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.877994804954, Press = -0.523072034770062 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7860.4502 -7860.4502 -7943.6738 -7943.6738 322.08386 322.08386 23441.035 23441.035 -2676.6377 -2676.6377 67000 -7861.8274 -7861.8274 -7940.5957 -7940.5957 304.84115 304.84115 23432.198 23432.198 -2006.3475 -2006.3475 Loop time of 15.001 on 1 procs for 1000 steps with 2000 atoms Performance: 5.760 ns/day, 4.167 hours/ns, 66.662 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.701 | 14.701 | 14.701 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089128 | 0.089128 | 0.089128 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19721 | 0.19721 | 0.19721 | 0.0 | 1.31 Other | | 0.01361 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 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: 276616 ave 276616 max 276616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276616 Ave neighs/atom = 138.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.860890674724, Press = 1.3949334212398 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7861.8274 -7861.8274 -7940.5957 -7940.5957 304.84115 304.84115 23432.198 23432.198 -2006.3475 -2006.3475 68000 -7858.4396 -7858.4396 -7939.6866 -7939.6866 314.43454 314.43454 23395.814 23395.814 737.79997 737.79997 Loop time of 14.8554 on 1 procs for 1000 steps with 2000 atoms Performance: 5.816 ns/day, 4.127 hours/ns, 67.315 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 | 14.545 | 14.545 | 14.545 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095798 | 0.095798 | 0.095798 | 0.0 | 0.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20085 | 0.20085 | 0.20085 | 0.0 | 1.35 Other | | 0.01336 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 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: 276934 ave 276934 max 276934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276934 Ave neighs/atom = 138.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.82357860094, Press = 1.63562588653131 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7858.4396 -7858.4396 -7939.6866 -7939.6866 314.43454 314.43454 23395.814 23395.814 737.79997 737.79997 69000 -7862.6477 -7862.6477 -7941.0876 -7941.0876 303.57053 303.57053 23391.774 23391.774 963.4575 963.4575 Loop time of 14.4818 on 1 procs for 1000 steps with 2000 atoms Performance: 5.966 ns/day, 4.023 hours/ns, 69.052 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.157 | 14.157 | 14.157 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096938 | 0.096938 | 0.096938 | 0.0 | 0.67 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21364 | 0.21364 | 0.21364 | 0.0 | 1.48 Other | | 0.0139 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 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: 277620 ave 277620 max 277620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277620 Ave neighs/atom = 138.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.805897245953, Press = 0.656017569566665 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7862.6477 -7862.6477 -7941.0876 -7941.0876 303.57053 303.57053 23391.774 23391.774 963.4575 963.4575 70000 -7860.7958 -7860.7958 -7940.5366 -7940.5366 308.60515 308.60515 23421.663 23421.663 -985.04379 -985.04379 Loop time of 13.6051 on 1 procs for 1000 steps with 2000 atoms Performance: 6.351 ns/day, 3.779 hours/ns, 73.502 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.212 | 13.212 | 13.212 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097026 | 0.097026 | 0.097026 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24245 | 0.24245 | 0.24245 | 0.0 | 1.78 Other | | 0.05386 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 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: 277356 ave 277356 max 277356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277356 Ave neighs/atom = 138.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.832710132024, Press = 0.789059611271674 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7860.7958 -7860.7958 -7940.5366 -7940.5366 308.60515 308.60515 23421.663 23421.663 -985.04379 -985.04379 71000 -7860.4692 -7860.4692 -7942.9451 -7942.9451 319.19045 319.19045 23398.829 23398.829 276.63035 276.63035 Loop time of 13.9606 on 1 procs for 1000 steps with 2000 atoms Performance: 6.189 ns/day, 3.878 hours/ns, 71.630 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.618 | 13.618 | 13.618 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0761 | 0.0761 | 0.0761 | 0.0 | 0.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25228 | 0.25228 | 0.25228 | 0.0 | 1.81 Other | | 0.01377 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 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: 276948 ave 276948 max 276948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276948 Ave neighs/atom = 138.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864994672702, Press = 1.44217908963701 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7860.4692 -7860.4692 -7942.9451 -7942.9451 319.19045 319.19045 23398.829 23398.829 276.63035 276.63035 72000 -7859.4087 -7859.4087 -7940.3221 -7940.3221 313.14331 313.14331 23378.04 23378.04 1977.4756 1977.4756 Loop time of 14.9334 on 1 procs for 1000 steps with 2000 atoms Performance: 5.786 ns/day, 4.148 hours/ns, 66.964 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 | 14.652 | 14.652 | 14.652 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076357 | 0.076357 | 0.076357 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14144 | 0.14144 | 0.14144 | 0.0 | 0.95 Other | | 0.06364 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 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: 277216 ave 277216 max 277216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277216 Ave neighs/atom = 138.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.905859726392, Press = 0.663435133930459 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7859.4087 -7859.4087 -7940.3221 -7940.3221 313.14331 313.14331 23378.04 23378.04 1977.4756 1977.4756 73000 -7860.7258 -7860.7258 -7943.0464 -7943.0464 318.58912 318.58912 23419.945 23419.945 -1137.8235 -1137.8235 Loop time of 14.1741 on 1 procs for 1000 steps with 2000 atoms Performance: 6.096 ns/day, 3.937 hours/ns, 70.551 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 | 13.831 | 13.831 | 13.831 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096555 | 0.096555 | 0.096555 | 0.0 | 0.68 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.21275 | 0.21275 | 0.21275 | 0.0 | 1.50 Other | | 0.03396 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 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: 277676 ave 277676 max 277676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277676 Ave neighs/atom = 138.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912306662955, Press = -0.442997974650562 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7860.7258 -7860.7258 -7943.0464 -7943.0464 318.58912 318.58912 23419.945 23419.945 -1137.8235 -1137.8235 74000 -7857.9918 -7857.9918 -7937.5985 -7937.5985 308.08617 308.08617 23449.229 23449.229 -2513.0631 -2513.0631 Loop time of 13.7307 on 1 procs for 1000 steps with 2000 atoms Performance: 6.292 ns/day, 3.814 hours/ns, 72.830 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.468 | 13.468 | 13.468 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036151 | 0.036151 | 0.036151 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21247 | 0.21247 | 0.21247 | 0.0 | 1.55 Other | | 0.01396 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 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: 276960 ave 276960 max 276960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276960 Ave neighs/atom = 138.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.960779411449, Press = 1.00829809298007 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7857.9918 -7857.9918 -7937.5985 -7937.5985 308.08617 308.08617 23449.229 23449.229 -2513.0631 -2513.0631 75000 -7859.6087 -7859.6087 -7941.7239 -7941.7239 317.79427 317.79427 23401.673 23401.673 133.05517 133.05517 Loop time of 12.7641 on 1 procs for 1000 steps with 2000 atoms Performance: 6.769 ns/day, 3.546 hours/ns, 78.345 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 | 12.501 | 12.501 | 12.501 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076692 | 0.076692 | 0.076692 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15271 | 0.15271 | 0.15271 | 0.0 | 1.20 Other | | 0.03346 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 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: 276930 ave 276930 max 276930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276930 Ave neighs/atom = 138.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.966062944009, Press = 1.62557125641205 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7859.6087 -7859.6087 -7941.7239 -7941.7239 317.79427 317.79427 23401.673 23401.673 133.05517 133.05517 76000 -7858.1001 -7858.1001 -7939.824 -7939.824 316.27993 316.27993 23389.079 23389.079 1049.2181 1049.2181 Loop time of 12.7679 on 1 procs for 1000 steps with 2000 atoms Performance: 6.767 ns/day, 3.547 hours/ns, 78.321 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 | 12.463 | 12.463 | 12.463 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097152 | 0.097152 | 0.097152 | 0.0 | 0.76 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17348 | 0.17348 | 0.17348 | 0.0 | 1.36 Other | | 0.03381 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 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: 277266 ave 277266 max 277266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277266 Ave neighs/atom = 138.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.002952444106, Press = 0.702544316003371 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7858.1001 -7858.1001 -7939.824 -7939.824 316.27993 316.27993 23389.079 23389.079 1049.2181 1049.2181 77000 -7861.4931 -7861.4931 -7941.518 -7941.518 309.7045 309.7045 23401.005 23401.005 359.68495 359.68495 Loop time of 12.741 on 1 procs for 1000 steps with 2000 atoms Performance: 6.781 ns/day, 3.539 hours/ns, 78.487 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.48 | 12.48 | 12.48 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056269 | 0.056269 | 0.056269 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19078 | 0.19078 | 0.19078 | 0.0 | 1.50 Other | | 0.01346 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 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: 277532 ave 277532 max 277532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277532 Ave neighs/atom = 138.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.993825791439, Press = 0.820564728159601 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -7861.4931 -7861.4931 -7941.518 -7941.518 309.7045 309.7045 23401.005 23401.005 359.68495 359.68495 78000 -7860.6822 -7860.6822 -7942.0403 -7942.0403 314.86423 314.86423 23408.648 23408.648 -295.20645 -295.20645 Loop time of 12.8474 on 1 procs for 1000 steps with 2000 atoms Performance: 6.725 ns/day, 3.569 hours/ns, 77.837 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 | 12.603 | 12.603 | 12.603 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077505 | 0.077505 | 0.077505 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15297 | 0.15297 | 0.15297 | 0.0 | 1.19 Other | | 0.01365 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 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: 277310 ave 277310 max 277310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277310 Ave neighs/atom = 138.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.987618462434, Press = 0.509060426073601 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -7860.6822 -7860.6822 -7942.0403 -7942.0403 314.86423 314.86423 23408.648 23408.648 -295.20645 -295.20645 79000 -7863.3857 -7863.3857 -7942.9855 -7942.9855 308.05948 308.05948 23459.688 23459.688 -4004.2933 -4004.2933 Loop time of 12.7684 on 1 procs for 1000 steps with 2000 atoms Performance: 6.767 ns/day, 3.547 hours/ns, 78.318 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 | 12.506 | 12.506 | 12.506 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036341 | 0.036341 | 0.036341 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17267 | 0.17267 | 0.17267 | 0.0 | 1.35 Other | | 0.05381 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 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: 277166 ave 277166 max 277166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277166 Ave neighs/atom = 138.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.991551709061, Press = 0.943901716736204 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -7863.3857 -7863.3857 -7942.9855 -7942.9855 308.05948 308.05948 23459.688 23459.688 -4004.2933 -4004.2933 80000 -7860.5878 -7860.5878 -7940.9056 -7940.9056 310.83802 310.83802 23407.131 23407.131 -274.36504 -274.36504 Loop time of 12.8177 on 1 procs for 1000 steps with 2000 atoms Performance: 6.741 ns/day, 3.560 hours/ns, 78.017 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.436 | 12.436 | 12.436 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11676 | 0.11676 | 0.11676 | 0.0 | 0.91 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25146 | 0.25146 | 0.25146 | 0.0 | 1.96 Other | | 0.0137 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 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: 276510 ave 276510 max 276510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276510 Ave neighs/atom = 138.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.95409408155, Press = 2.28213704743517 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -7860.5878 -7860.5878 -7940.9056 -7940.9056 310.83802 310.83802 23407.131 23407.131 -274.36504 -274.36504 81000 -7859.6187 -7859.6187 -7941.9059 -7941.9059 318.46009 318.46009 23371.526 23371.526 2234.2907 2234.2907 Loop time of 12.5032 on 1 procs for 1000 steps with 2000 atoms Performance: 6.910 ns/day, 3.473 hours/ns, 79.979 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.201 | 12.201 | 12.201 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13643 | 0.13643 | 0.13643 | 0.0 | 1.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15178 | 0.15178 | 0.15178 | 0.0 | 1.21 Other | | 0.01358 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 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: 277290 ave 277290 max 277290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277290 Ave neighs/atom = 138.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.954896303412, Press = 0.717089117591914 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -7859.6187 -7859.6187 -7941.9059 -7941.9059 318.46009 318.46009 23371.526 23371.526 2234.2907 2234.2907 82000 -7858.949 -7858.949 -7939.2445 -7939.2445 310.75155 310.75155 23416.82 23416.82 -680.03542 -680.03542 Loop time of 12.9517 on 1 procs for 1000 steps with 2000 atoms Performance: 6.671 ns/day, 3.598 hours/ns, 77.210 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 | 12.709 | 12.709 | 12.709 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036391 | 0.036391 | 0.036391 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15177 | 0.15177 | 0.15177 | 0.0 | 1.17 Other | | 0.05413 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 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: 277880 ave 277880 max 277880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277880 Ave neighs/atom = 138.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949914802122, Press = 0.404289428120065 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -7858.949 -7858.949 -7939.2445 -7939.2445 310.75155 310.75155 23416.82 23416.82 -680.03542 -680.03542 83000 -7857.8772 -7857.8772 -7940.5602 -7940.5602 319.99197 319.99197 23427.209 23427.209 -1557.9356 -1557.9356 Loop time of 10.2316 on 1 procs for 1000 steps with 2000 atoms Performance: 8.444 ns/day, 2.842 hours/ns, 97.736 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9762 | 9.9762 | 9.9762 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088576 | 0.088576 | 0.088576 | 0.0 | 0.87 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1529 | 0.1529 | 0.1529 | 0.0 | 1.49 Other | | 0.0139 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 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: 277268 ave 277268 max 277268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277268 Ave neighs/atom = 138.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.966571100852, Press = 1.09982824784206 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -7857.8772 -7857.8772 -7940.5602 -7940.5602 319.99197 319.99197 23427.209 23427.209 -1557.9356 -1557.9356 84000 -7859.9049 -7859.9049 -7941.9753 -7941.9753 317.62077 317.62077 23354.36 23354.36 3100.8454 3100.8454 Loop time of 10.6759 on 1 procs for 1000 steps with 2000 atoms Performance: 8.093 ns/day, 2.966 hours/ns, 93.669 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.456 | 10.456 | 10.456 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036604 | 0.036604 | 0.036604 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16898 | 0.16898 | 0.16898 | 0.0 | 1.58 Other | | 0.01394 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 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: 277232 ave 277232 max 277232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277232 Ave neighs/atom = 138.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.971033642952, Press = 1.99971627558352 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -7859.9049 -7859.9049 -7941.9753 -7941.9753 317.62077 317.62077 23354.36 23354.36 3100.8454 3100.8454 85000 -7858.0086 -7858.0086 -7940.7248 -7940.7248 320.12017 320.12017 23372.1 23372.1 2346.878 2346.878 Loop time of 11.1377 on 1 procs for 1000 steps with 2000 atoms Performance: 7.757 ns/day, 3.094 hours/ns, 89.785 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.854 | 10.854 | 10.854 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037614 | 0.037614 | 0.037614 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21221 | 0.21221 | 0.21221 | 0.0 | 1.91 Other | | 0.03416 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 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: 277926 ave 277926 max 277926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277926 Ave neighs/atom = 138.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.975922009392, Press = -0.319088269238615 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -7858.0086 -7858.0086 -7940.7248 -7940.7248 320.12017 320.12017 23372.1 23372.1 2346.878 2346.878 86000 -7861.6709 -7861.6709 -7940.3549 -7940.3549 304.51521 304.51521 23432.662 23432.662 -2160.3809 -2160.3809 Loop time of 12.4469 on 1 procs for 1000 steps with 2000 atoms Performance: 6.941 ns/day, 3.457 hours/ns, 80.341 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.132 | 12.132 | 12.132 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087966 | 0.087966 | 0.087966 | 0.0 | 0.71 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.19317 | 0.19317 | 0.19317 | 0.0 | 1.55 Other | | 0.03369 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 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: 277626 ave 277626 max 277626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277626 Ave neighs/atom = 138.813 Neighbor list builds = 0 Dangerous builds = 0 23404.41622727 LAMMPS calculation completed