LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.30042 4.30042 4.30042 Created orthogonal box = (0 0 0) to (43.0042 43.0042 43.0042) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 24.1235 ghost atom cutoff = 24.1235 binsize = 12.0617, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -2262.4305 0 -2181.5153 1086.7191 79530.302 1000 317.10426 -2171.9361 0 -2089.9992 200.80625 82921.319 Loop time of 2536.28 on 1 procs for 1000 steps with 2000 atoms Performance: 0.034 ns/day, 704.522 hours/ns, 0.394 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2505.5 | 2505.5 | 2505.5 | 0.0 | 98.79 Neigh | 24.66 | 24.66 | 24.66 | 0.0 | 0.97 Comm | 2.2482 | 2.2482 | 2.2482 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.7564 | 2.7564 | 2.7564 | 0.0 | 0.11 Other | | 1.11 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16900 ave 16900 max 16900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13886e+06 ave 2.13886e+06 max 2.13886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2138862 Ave neighs/atom = 1069.43 Neighbor list builds = 12 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) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 317.10426 -2171.9361 0 -2089.9992 200.80625 82921.319 2000 318.52738 -2177.9106 0 -2095.606 89.524741 82911.436 Loop time of 2609.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.033 ns/day, 724.827 hours/ns, 0.383 timesteps/s 22.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2575.3 | 2575.3 | 2575.3 | 0.0 | 98.69 Neigh | 27.555 | 27.555 | 27.555 | 0.0 | 1.06 Comm | 2.2967 | 2.2967 | 2.2967 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.9742 | 2.9742 | 2.9742 | 0.0 | 0.11 Other | | 1.24 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17027 ave 17027 max 17027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.1453e+06 ave 2.1453e+06 max 2.1453e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2145302 Ave neighs/atom = 1072.65 Neighbor list builds = 13 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) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 318.52738 -2177.9106 0 -2095.606 89.524741 82911.436 3000 316.32039 -2178.2064 0 -2096.472 61.007665 82941.085 Loop time of 2599.71 on 1 procs for 1000 steps with 2000 atoms Performance: 0.033 ns/day, 722.140 hours/ns, 0.385 timesteps/s 22.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2565.7 | 2565.7 | 2565.7 | 0.0 | 98.69 Neigh | 28.362 | 28.362 | 28.362 | 0.0 | 1.09 Comm | 1.7513 | 1.7513 | 1.7513 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.8946 | 2.8946 | 2.8946 | 0.0 | 0.11 Other | | 1.043 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17045 ave 17045 max 17045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.14289e+06 ave 2.14289e+06 max 2.14289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2142893 Ave neighs/atom = 1071.45 Neighbor list builds = 13 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) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 316.32039 -2178.2064 0 -2096.472 61.007665 82941.085 4000 311.48115 -2174.9322 0 -2094.4483 -83.542077 83242.048 Loop time of 2560.89 on 1 procs for 1000 steps with 2000 atoms Performance: 0.034 ns/day, 711.357 hours/ns, 0.390 timesteps/s 22.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2530.2 | 2530.2 | 2530.2 | 0.0 | 98.80 Neigh | 24.681 | 24.681 | 24.681 | 0.0 | 0.96 Comm | 2.2532 | 2.2532 | 2.2532 | 0.0 | 0.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.6124 | 2.6124 | 2.6124 | 0.0 | 0.10 Other | | 1.168 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16917 ave 16917 max 16917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13531e+06 ave 2.13531e+06 max 2.13531e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2135312 Ave neighs/atom = 1067.66 Neighbor list builds = 12 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) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 311.48115 -2174.9322 0 -2094.4483 -83.542077 83242.048 5000 307.96594 -2175.5412 0 -2095.9656 -96.541064 83187.62 Loop time of 2499.16 on 1 procs for 1000 steps with 2000 atoms Performance: 0.035 ns/day, 694.211 hours/ns, 0.400 timesteps/s 23.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2465.2 | 2465.2 | 2465.2 | 0.0 | 98.64 Neigh | 27.308 | 27.308 | 27.308 | 0.0 | 1.09 Comm | 3.1573 | 3.1573 | 3.1573 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.6444 | 2.6444 | 2.6444 | 0.0 | 0.11 Other | | 0.8485 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16930 ave 16930 max 16930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13431e+06 ave 2.13431e+06 max 2.13431e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2134313 Ave neighs/atom = 1067.16 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 311.616957388084, Press = -51.8337496991523 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 307.96594 -2175.5412 0 -2095.9656 -96.541064 83187.62 6000 302.25941 -2178.8421 0 -2100.7409 -353.79253 83470.735 Loop time of 2433.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.036 ns/day, 675.933 hours/ns, 0.411 timesteps/s 23.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2397.8 | 2397.8 | 2397.8 | 0.0 | 98.54 Neigh | 26.208 | 26.208 | 26.208 | 0.0 | 1.08 Comm | 1.9814 | 1.9814 | 1.9814 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 6.1937 | 6.1937 | 6.1937 | 0.0 | 0.25 Other | | 1.209 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16806 ave 16806 max 16806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.131e+06 ave 2.131e+06 max 2.131e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2130999 Ave neighs/atom = 1065.5 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 311.641393412849, Press = -7.44224855094251 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 302.25941 -2178.8421 0 -2100.7409 -353.79253 83470.735 7000 312.77254 -2179.1146 0 -2098.297 -324.43468 83457.296 Loop time of 2368.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.036 ns/day, 657.885 hours/ns, 0.422 timesteps/s 24.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2337.7 | 2337.7 | 2337.7 | 0.0 | 98.70 Neigh | 25.983 | 25.983 | 25.983 | 0.0 | 1.10 Comm | 2.4829 | 2.4829 | 2.4829 | 0.0 | 0.10 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 1.7334 | 1.7334 | 1.7334 | 0.0 | 0.07 Other | | 0.4856 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16768 ave 16768 max 16768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.12789e+06 ave 2.12789e+06 max 2.12789e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2127887 Ave neighs/atom = 1063.94 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 311.942409747911, Press = -10.2316259238474 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 312.77254 -2179.1146 0 -2098.297 -324.43468 83457.296 8000 305.69608 -2174.5928 0 -2095.6037 -49.073365 83138.658 Loop time of 2190.1 on 1 procs for 1000 steps with 2000 atoms Performance: 0.039 ns/day, 608.361 hours/ns, 0.457 timesteps/s 26.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2158.5 | 2158.5 | 2158.5 | 0.0 | 98.56 Neigh | 24.62 | 24.62 | 24.62 | 0.0 | 1.12 Comm | 2.2402 | 2.2402 | 2.2402 | 0.0 | 0.10 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 3.8498 | 3.8498 | 3.8498 | 0.0 | 0.18 Other | | 0.9068 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16905 ave 16905 max 16905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.1354e+06 ave 2.1354e+06 max 2.1354e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2135398 Ave neighs/atom = 1067.7 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.671981552745, Press = -4.36428392897068 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 305.69608 -2174.5928 0 -2095.6037 -49.073365 83138.658 9000 312.44418 -2173.3858 0 -2092.653 27.580881 83086.804 Loop time of 2158.15 on 1 procs for 1000 steps with 2000 atoms Performance: 0.040 ns/day, 599.486 hours/ns, 0.463 timesteps/s 26.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2128.9 | 2128.9 | 2128.9 | 0.0 | 98.65 Neigh | 23.687 | 23.687 | 23.687 | 0.0 | 1.10 Comm | 2.8835 | 2.8835 | 2.8835 | 0.0 | 0.13 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.2951 | 2.2951 | 2.2951 | 0.0 | 0.11 Other | | 0.3483 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16982 ave 16982 max 16982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13651e+06 ave 2.13651e+06 max 2.13651e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2136508 Ave neighs/atom = 1068.25 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.708346342957, Press = -4.11502099696295 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 312.44418 -2173.3858 0 -2092.653 27.580881 83086.804 10000 314.90651 -2177.728 0 -2096.359 77.532091 82910.296 Loop time of 2000.58 on 1 procs for 1000 steps with 2000 atoms Performance: 0.043 ns/day, 555.717 hours/ns, 0.500 timesteps/s 28.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1975.6 | 1975.6 | 1975.6 | 0.0 | 98.75 Neigh | 19.751 | 19.751 | 19.751 | 0.0 | 0.99 Comm | 1.848 | 1.848 | 1.848 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.5885 | 2.5885 | 2.5885 | 0.0 | 0.13 Other | | 0.8103 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16968 ave 16968 max 16968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.1387e+06 ave 2.1387e+06 max 2.1387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2138699 Ave neighs/atom = 1069.35 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 312.672132222641, Press = -3.34990961559319 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 314.90651 -2177.728 0 -2096.359 77.532091 82910.296 11000 317.06678 -2175.2719 0 -2093.3447 -79.362791 83218.804 Loop time of 1765.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.049 ns/day, 490.351 hours/ns, 0.566 timesteps/s 32.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1741.6 | 1741.6 | 1741.6 | 0.0 | 98.66 Neigh | 19.128 | 19.128 | 19.128 | 0.0 | 1.08 Comm | 1.6529 | 1.6529 | 1.6529 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.183 | 2.183 | 2.183 | 0.0 | 0.12 Other | | 0.6635 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16935 ave 16935 max 16935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13544e+06 ave 2.13544e+06 max 2.13544e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2135439 Ave neighs/atom = 1067.72 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.625896920469, Press = -0.977581291335133 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 317.06678 -2175.2719 0 -2093.3447 -79.362791 83218.804 12000 311.22291 -2176.9032 0 -2096.486 -34.873289 83081.797 Loop time of 1718.57 on 1 procs for 1000 steps with 2000 atoms Performance: 0.050 ns/day, 477.380 hours/ns, 0.582 timesteps/s 33.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1696.6 | 1696.6 | 1696.6 | 0.0 | 98.72 Neigh | 17.462 | 17.462 | 17.462 | 0.0 | 1.02 Comm | 1.8134 | 1.8134 | 1.8134 | 0.0 | 0.11 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.9922 | 1.9922 | 1.9922 | 0.0 | 0.12 Other | | 0.7191 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16925 ave 16925 max 16925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13754e+06 ave 2.13754e+06 max 2.13754e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2137542 Ave neighs/atom = 1068.77 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 312.432223248173, Press = -1.47081819243339 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 311.22291 -2176.9032 0 -2096.486 -34.873289 83081.797 13000 315.72267 -2173.5196 0 -2091.9397 -171.37509 83397.434 Loop time of 1642.15 on 1 procs for 1000 steps with 2000 atoms Performance: 0.053 ns/day, 456.153 hours/ns, 0.609 timesteps/s 35.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1620.8 | 1620.8 | 1620.8 | 0.0 | 98.70 Neigh | 17.473 | 17.473 | 17.473 | 0.0 | 1.06 Comm | 2.0407 | 2.0407 | 2.0407 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.0815 | 1.0815 | 1.0815 | 0.0 | 0.07 Other | | 0.7966 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16844 ave 16844 max 16844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13123e+06 ave 2.13123e+06 max 2.13123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2131230 Ave neighs/atom = 1065.62 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.333592449115, Press = -0.979074287149164 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 315.72267 -2173.5196 0 -2091.9397 -171.37509 83397.434 14000 303.76958 -2176.6551 0 -2098.1637 -117.08329 83173.961 Loop time of 1443.07 on 1 procs for 1000 steps with 2000 atoms Performance: 0.060 ns/day, 400.852 hours/ns, 0.693 timesteps/s 40.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1424 | 1424 | 1424 | 0.0 | 98.68 Neigh | 15.791 | 15.791 | 15.791 | 0.0 | 1.09 Comm | 1.3466 | 1.3466 | 1.3466 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.5526 | 1.5526 | 1.5526 | 0.0 | 0.11 Other | | 0.4216 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16975 ave 16975 max 16975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.1338e+06 ave 2.1338e+06 max 2.1338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2133802 Ave neighs/atom = 1066.9 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.420165412352, Press = -1.67150738594493 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 303.76958 -2176.6551 0 -2098.1637 -117.08329 83173.961 15000 312.36258 -2174.8177 0 -2094.1061 -166.84741 83352.035 Loop time of 1398.11 on 1 procs for 1000 steps with 2000 atoms Performance: 0.062 ns/day, 388.364 hours/ns, 0.715 timesteps/s 41.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1380.4 | 1380.4 | 1380.4 | 0.0 | 98.73 Neigh | 14.71 | 14.71 | 14.71 | 0.0 | 1.05 Comm | 1.62 | 1.62 | 1.62 | 0.0 | 0.12 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.85804 | 0.85804 | 0.85804 | 0.0 | 0.06 Other | | 0.5627 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16868 ave 16868 max 16868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.12817e+06 ave 2.12817e+06 max 2.12817e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2128172 Ave neighs/atom = 1064.09 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.445822344246, Press = -2.97674207511107 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 312.36258 -2174.8177 0 -2094.1061 -166.84741 83352.035 16000 326.59876 -2175.0189 0 -2090.6287 -6.2630669 83177.571 Loop time of 1758.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.049 ns/day, 488.439 hours/ns, 0.569 timesteps/s 32.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1734.8 | 1734.8 | 1734.8 | 0.0 | 98.66 Neigh | 19.003 | 19.003 | 19.003 | 0.0 | 1.08 Comm | 2.1427 | 2.1427 | 2.1427 | 0.0 | 0.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.9694 | 1.9694 | 1.9694 | 0.0 | 0.11 Other | | 0.4777 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16741 ave 16741 max 16741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.12681e+06 ave 2.12681e+06 max 2.12681e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2126806 Ave neighs/atom = 1063.4 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.519232480498, Press = -2.8081603800002 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 326.59876 -2175.0189 0 -2090.6287 -6.2630669 83177.571 17000 312.36833 -2175.2607 0 -2094.5475 -54.597684 83152.694 Loop time of 2189.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.039 ns/day, 608.161 hours/ns, 0.457 timesteps/s 26.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2160.6 | 2160.6 | 2160.6 | 0.0 | 98.69 Neigh | 23.829 | 23.829 | 23.829 | 0.0 | 1.09 Comm | 2.503 | 2.503 | 2.503 | 0.0 | 0.11 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.7814 | 1.7814 | 1.7814 | 0.0 | 0.08 Other | | 0.6189 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16930 ave 16930 max 16930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13548e+06 ave 2.13548e+06 max 2.13548e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2135483 Ave neighs/atom = 1067.74 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.690082027338, Press = -1.09534026638055 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 312.36833 -2175.2607 0 -2094.5475 -54.597684 83152.694 18000 314.55655 -2177.6564 0 -2096.3778 68.513094 82942.407 Loop time of 2219.07 on 1 procs for 1000 steps with 2000 atoms Performance: 0.039 ns/day, 616.408 hours/ns, 0.451 timesteps/s 26.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2190.8 | 2190.8 | 2190.8 | 0.0 | 98.73 Neigh | 24.065 | 24.065 | 24.065 | 0.0 | 1.08 Comm | 1.8146 | 1.8146 | 1.8146 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.6085 | 1.6085 | 1.6085 | 0.0 | 0.07 Other | | 0.7496 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16978 ave 16978 max 16978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.14078e+06 ave 2.14078e+06 max 2.14078e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2140775 Ave neighs/atom = 1070.39 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.561306199292, Press = -0.306751112538502 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 314.55655 -2177.6564 0 -2096.3778 68.513094 82942.407 19000 311.10554 -2173.4957 0 -2093.1088 379.45558 82577.735 Loop time of 2162.83 on 1 procs for 1000 steps with 2000 atoms Performance: 0.040 ns/day, 600.786 hours/ns, 0.462 timesteps/s 26.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2134.6 | 2134.6 | 2134.6 | 0.0 | 98.69 Neigh | 23.806 | 23.806 | 23.806 | 0.0 | 1.10 Comm | 1.7324 | 1.7324 | 1.7324 | 0.0 | 0.08 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.1522 | 2.1522 | 2.1522 | 0.0 | 0.10 Other | | 0.5872 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17144 ave 17144 max 17144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.15003e+06 ave 2.15003e+06 max 2.15003e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2150034 Ave neighs/atom = 1075.02 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.594530573896, Press = 0.954446746929318 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 311.10554 -2173.4957 0 -2093.1088 379.45558 82577.735 20000 308.6539 -2175.6005 0 -2095.8471 299.45434 82617.93 Loop time of 2178.25 on 1 procs for 1000 steps with 2000 atoms Performance: 0.040 ns/day, 605.068 hours/ns, 0.459 timesteps/s 26.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2146.2 | 2146.2 | 2146.2 | 0.0 | 98.53 Neigh | 25.592 | 25.592 | 25.592 | 0.0 | 1.17 Comm | 2.9258 | 2.9258 | 2.9258 | 0.0 | 0.13 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.3678 | 2.3678 | 2.3678 | 0.0 | 0.11 Other | | 1.16 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17103 ave 17103 max 17103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.14899e+06 ave 2.14899e+06 max 2.14899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2148988 Ave neighs/atom = 1074.49 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.624318246685, Press = 0.215532494703877 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 308.6539 -2175.6005 0 -2095.8471 299.45434 82617.93 21000 318.7427 -2174.804 0 -2092.4438 165.90526 82874.385 Loop time of 2088.05 on 1 procs for 1000 steps with 2000 atoms Performance: 0.041 ns/day, 580.013 hours/ns, 0.479 timesteps/s 27.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2061.1 | 2061.1 | 2061.1 | 0.0 | 98.71 Neigh | 22.039 | 22.039 | 22.039 | 0.0 | 1.06 Comm | 2.0202 | 2.0202 | 2.0202 | 0.0 | 0.10 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.1859 | 2.1859 | 2.1859 | 0.0 | 0.10 Other | | 0.6556 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17032 ave 17032 max 17032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.14278e+06 ave 2.14278e+06 max 2.14278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2142776 Ave neighs/atom = 1071.39 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.550225456804, Press = 0.59578157747863 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 318.7427 -2174.804 0 -2092.4438 165.90526 82874.385 22000 323.77582 -2176.705 0 -2093.0443 6.6922171 83103.648 Loop time of 2026.08 on 1 procs for 1000 steps with 2000 atoms Performance: 0.043 ns/day, 562.799 hours/ns, 0.494 timesteps/s 28.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1999.6 | 1999.6 | 1999.6 | 0.0 | 98.70 Neigh | 22.37 | 22.37 | 22.37 | 0.0 | 1.10 Comm | 1.4562 | 1.4562 | 1.4562 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.986 | 1.986 | 1.986 | 0.0 | 0.10 Other | | 0.6184 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16988 ave 16988 max 16988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13932e+06 ave 2.13932e+06 max 2.13932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2139320 Ave neighs/atom = 1069.66 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.676815940703, Press = 0.433474143783195 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 323.77582 -2176.705 0 -2093.0443 6.6922171 83103.648 23000 310.61548 -2174.9979 0 -2094.7377 -160.04971 83306.622 Loop time of 2016.93 on 1 procs for 1000 steps with 2000 atoms Performance: 0.043 ns/day, 560.258 hours/ns, 0.496 timesteps/s 28.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1991.3 | 1991.3 | 1991.3 | 0.0 | 98.73 Neigh | 21.205 | 21.205 | 21.205 | 0.0 | 1.05 Comm | 2.149 | 2.149 | 2.149 | 0.0 | 0.11 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.7897 | 1.7897 | 1.7897 | 0.0 | 0.09 Other | | 0.4774 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16943 ave 16943 max 16943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13727e+06 ave 2.13727e+06 max 2.13727e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2137272 Ave neighs/atom = 1068.64 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.628261203016, Press = 0.31670339969689 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 310.61548 -2174.9979 0 -2094.7377 -160.04971 83306.622 24000 310.8178 -2176.6979 0 -2096.3853 -43.741939 83088.686 Loop time of 1839.79 on 1 procs for 1000 steps with 2000 atoms Performance: 0.047 ns/day, 511.053 hours/ns, 0.544 timesteps/s 31.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1814.3 | 1814.3 | 1814.3 | 0.0 | 98.61 Neigh | 19.871 | 19.871 | 19.871 | 0.0 | 1.08 Comm | 1.5951 | 1.5951 | 1.5951 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.9577 | 2.9577 | 2.9577 | 0.0 | 0.16 Other | | 1.08 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17028 ave 17028 max 17028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.1392e+06 ave 2.1392e+06 max 2.1392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2139201 Ave neighs/atom = 1069.6 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.644642937442, Press = -0.220015337426918 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 310.8178 -2176.6979 0 -2096.3853 -43.741939 83088.686 25000 314.71723 -2173.6044 0 -2092.2842 24.279552 83091.038 Loop time of 1557.11 on 1 procs for 1000 steps with 2000 atoms Performance: 0.055 ns/day, 432.529 hours/ns, 0.642 timesteps/s 37.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1537.6 | 1537.6 | 1537.6 | 0.0 | 98.75 Neigh | 15.309 | 15.309 | 15.309 | 0.0 | 0.98 Comm | 1.841 | 1.841 | 1.841 | 0.0 | 0.12 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.6528 | 1.6528 | 1.6528 | 0.0 | 0.11 Other | | 0.716 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16984 ave 16984 max 16984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.14024e+06 ave 2.14024e+06 max 2.14024e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2140242 Ave neighs/atom = 1070.12 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 312.670512412655, Press = 0.171225587416893 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 314.71723 -2173.6044 0 -2092.2842 24.279552 83091.038 26000 321.92767 -2177.3845 0 -2094.2013 147.07586 82857.97 Loop time of 1415.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.061 ns/day, 393.132 hours/ns, 0.707 timesteps/s 40.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1394.5 | 1394.5 | 1394.5 | 0.0 | 98.53 Neigh | 14.694 | 14.694 | 14.694 | 0.0 | 1.04 Comm | 1.4451 | 1.4451 | 1.4451 | 0.0 | 0.10 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 4.5778 | 4.5778 | 4.5778 | 0.0 | 0.32 Other | | 0.07896 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17072 ave 17072 max 17072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.14457e+06 ave 2.14457e+06 max 2.14457e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2144570 Ave neighs/atom = 1072.29 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.723726529153, Press = 0.31432082847693 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 321.92767 -2177.3845 0 -2094.2013 147.07586 82857.97 27000 319.98371 -2177.0387 0 -2094.3577 37.52357 83002.654 Loop time of 1366.76 on 1 procs for 1000 steps with 2000 atoms Performance: 0.063 ns/day, 379.654 hours/ns, 0.732 timesteps/s 42.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1348 | 1348 | 1348 | 0.0 | 98.63 Neigh | 14.482 | 14.482 | 14.482 | 0.0 | 1.06 Comm | 1.6799 | 1.6799 | 1.6799 | 0.0 | 0.12 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.866 | 1.866 | 1.866 | 0.0 | 0.14 Other | | 0.699 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17050 ave 17050 max 17050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.14413e+06 ave 2.14413e+06 max 2.14413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2144127 Ave neighs/atom = 1072.06 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 312.865749601196, Press = 0.18317365196707 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 319.98371 -2177.0387 0 -2094.3577 37.52357 83002.654 28000 302.25353 -2177.727 0 -2099.6274 -103.0773 83124.228 Loop time of 1328.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.065 ns/day, 369.118 hours/ns, 0.753 timesteps/s 43.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1299.7 | 1299.7 | 1299.7 | 0.0 | 97.81 Neigh | 13.12 | 13.12 | 13.12 | 0.0 | 0.99 Comm | 3.7472 | 3.7472 | 3.7472 | 0.0 | 0.28 Output | 0.025987 | 0.025987 | 0.025987 | 0.0 | 0.00 Modify | 7.2352 | 7.2352 | 7.2352 | 0.0 | 0.54 Other | | 4.953 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17104 ave 17104 max 17104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.14321e+06 ave 2.14321e+06 max 2.14321e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2143206 Ave neighs/atom = 1071.6 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 312.90932416214, Press = 0.371867445195249 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 302.25353 -2177.727 0 -2099.6274 -103.0773 83124.228 29000 308.83216 -2175.5165 0 -2095.717 -188.13611 83338.67 Loop time of 1162.73 on 1 procs for 1000 steps with 2000 atoms Performance: 0.074 ns/day, 322.979 hours/ns, 0.860 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1147.6 | 1147.6 | 1147.6 | 0.0 | 98.70 Neigh | 12.177 | 12.177 | 12.177 | 0.0 | 1.05 Comm | 1.2897 | 1.2897 | 1.2897 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.3776 | 1.3776 | 1.3776 | 0.0 | 0.12 Other | | 0.2913 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17063 ave 17063 max 17063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.14069e+06 ave 2.14069e+06 max 2.14069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2140690 Ave neighs/atom = 1070.35 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.813775820712, Press = 0.626828634585885 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 308.83216 -2175.5165 0 -2095.717 -188.13611 83338.67 30000 306.13605 -2172.3285 0 -2093.2257 -277.34869 83542.936 Loop time of 1164.17 on 1 procs for 1000 steps with 2000 atoms Performance: 0.074 ns/day, 323.381 hours/ns, 0.859 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1146 | 1146 | 1146 | 0.0 | 98.44 Neigh | 14.121 | 14.121 | 14.121 | 0.0 | 1.21 Comm | 2.2443 | 2.2443 | 2.2443 | 0.0 | 0.19 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.3391 | 1.3391 | 1.3391 | 0.0 | 0.12 Other | | 0.4922 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16756 ave 16756 max 16756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.12984e+06 ave 2.12984e+06 max 2.12984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2129840 Ave neighs/atom = 1064.92 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.891163595351, Press = 0.214347819129904 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 306.13605 -2172.3285 0 -2093.2257 -277.34869 83542.936 31000 306.6668 -2175.0702 0 -2095.8302 -170.4272 83325.944 Loop time of 1153.86 on 1 procs for 1000 steps with 2000 atoms Performance: 0.075 ns/day, 320.517 hours/ns, 0.867 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1138.6 | 1138.6 | 1138.6 | 0.0 | 98.68 Neigh | 12.308 | 12.308 | 12.308 | 0.0 | 1.07 Comm | 1.0832 | 1.0832 | 1.0832 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.4608 | 1.4608 | 1.4608 | 0.0 | 0.13 Other | | 0.3809 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16945 ave 16945 max 16945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13218e+06 ave 2.13218e+06 max 2.13218e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2132178 Ave neighs/atom = 1066.09 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.895328963564, Press = -0.0916561859261623 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 306.6668 -2175.0702 0 -2095.8302 -170.4272 83325.944 32000 314.38496 -2175.7471 0 -2094.5128 -151.39077 83310.547 Loop time of 1162.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.074 ns/day, 322.884 hours/ns, 0.860 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1146.6 | 1146.6 | 1146.6 | 0.0 | 98.64 Neigh | 12.733 | 12.733 | 12.733 | 0.0 | 1.10 Comm | 1.4343 | 1.4343 | 1.4343 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.1182 | 1.1182 | 1.1182 | 0.0 | 0.10 Other | | 0.5347 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16874 ave 16874 max 16874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13118e+06 ave 2.13118e+06 max 2.13118e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2131179 Ave neighs/atom = 1065.59 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.932618747219, Press = -0.296243070756478 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 314.38496 -2175.7471 0 -2094.5128 -151.39077 83310.547 33000 313.4627 -2175.6473 0 -2094.6514 -176.32559 83337.462 Loop time of 1104.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.078 ns/day, 306.789 hours/ns, 0.905 timesteps/s 52.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1090.9 | 1090.9 | 1090.9 | 0.0 | 98.77 Neigh | 11.091 | 11.091 | 11.091 | 0.0 | 1.00 Comm | 1.4225 | 1.4225 | 1.4225 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.71847 | 0.71847 | 0.71847 | 0.0 | 0.07 Other | | 0.3478 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16834 ave 16834 max 16834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13388e+06 ave 2.13388e+06 max 2.13388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2133876 Ave neighs/atom = 1066.94 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.934221058364, Press = -0.392444232533292 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 313.4627 -2175.6473 0 -2094.6514 -176.32559 83337.462 34000 305.08119 -2175.1953 0 -2096.3651 -59.145432 83138.818 Loop time of 1150.13 on 1 procs for 1000 steps with 2000 atoms Performance: 0.075 ns/day, 319.480 hours/ns, 0.869 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1135.6 | 1135.6 | 1135.6 | 0.0 | 98.74 Neigh | 12.352 | 12.352 | 12.352 | 0.0 | 1.07 Comm | 1.1661 | 1.1661 | 1.1661 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.71926 | 0.71926 | 0.71926 | 0.0 | 0.06 Other | | 0.2455 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16925 ave 16925 max 16925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13696e+06 ave 2.13696e+06 max 2.13696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2136956 Ave neighs/atom = 1068.48 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.858801313879, Press = 0.0234637149551412 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 305.08119 -2175.1953 0 -2096.3651 -59.145432 83138.818 35000 309.18669 -2174.6888 0 -2094.7978 -86.769753 83210.302 Loop time of 1065.8 on 1 procs for 1000 steps with 2000 atoms Performance: 0.081 ns/day, 296.056 hours/ns, 0.938 timesteps/s 54.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1051.3 | 1051.3 | 1051.3 | 0.0 | 98.64 Neigh | 11.744 | 11.744 | 11.744 | 0.0 | 1.10 Comm | 1.2833 | 1.2833 | 1.2833 | 0.0 | 0.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.0928 | 1.0928 | 1.0928 | 0.0 | 0.10 Other | | 0.3601 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16931 ave 16931 max 16931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13471e+06 ave 2.13471e+06 max 2.13471e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2134714 Ave neighs/atom = 1067.36 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.891780794245, Press = -0.223836478142017 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 309.18669 -2174.6888 0 -2094.7978 -86.769753 83210.302 36000 308.53757 -2176.841 0 -2097.1177 -202.15777 83314.64 Loop time of 1077.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.080 ns/day, 299.242 hours/ns, 0.928 timesteps/s 53.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1062.8 | 1062.8 | 1062.8 | 0.0 | 98.66 Neigh | 11.634 | 11.634 | 11.634 | 0.0 | 1.08 Comm | 1.5836 | 1.5836 | 1.5836 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.0973 | 1.0973 | 1.0973 | 0.0 | 0.10 Other | | 0.1649 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16925 ave 16925 max 16925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13402e+06 ave 2.13402e+06 max 2.13402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2134018 Ave neighs/atom = 1067.01 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.899936204936, Press = -0.0767621082128325 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 308.53757 -2176.841 0 -2097.1177 -202.15777 83314.64 37000 311.53674 -2175.7739 0 -2095.2756 -319.60415 83536.361 Loop time of 1225.61 on 1 procs for 1000 steps with 2000 atoms Performance: 0.070 ns/day, 340.447 hours/ns, 0.816 timesteps/s 47.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1210.6 | 1210.6 | 1210.6 | 0.0 | 98.77 Neigh | 12.171 | 12.171 | 12.171 | 0.0 | 0.99 Comm | 1.2742 | 1.2742 | 1.2742 | 0.0 | 0.10 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.0509 | 1.0509 | 1.0509 | 0.0 | 0.09 Other | | 0.5275 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16955 ave 16955 max 16955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13582e+06 ave 2.13582e+06 max 2.13582e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2135820 Ave neighs/atom = 1067.91 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.820350371726, Press = 0.156997275708738 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 311.53674 -2175.7739 0 -2095.2756 -319.60415 83536.361 38000 307.63037 -2173.7191 0 -2094.2301 -201.69359 83412.881 Loop time of 1232.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.070 ns/day, 342.286 hours/ns, 0.812 timesteps/s 46.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1215.8 | 1215.8 | 1215.8 | 0.0 | 98.67 Neigh | 13.415 | 13.415 | 13.415 | 0.0 | 1.09 Comm | 1.4225 | 1.4225 | 1.4225 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.97627 | 0.97627 | 0.97627 | 0.0 | 0.08 Other | | 0.5799 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16850 ave 16850 max 16850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13118e+06 ave 2.13118e+06 max 2.13118e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2131178 Ave neighs/atom = 1065.59 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.798550077623, Press = -0.192480020392234 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 307.63037 -2173.7191 0 -2094.2301 -201.69359 83412.881 39000 315.05515 -2174.6231 0 -2093.2156 -71.00118 83207.305 Loop time of 1248.29 on 1 procs for 1000 steps with 2000 atoms Performance: 0.069 ns/day, 346.746 hours/ns, 0.801 timesteps/s 46.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1233.6 | 1233.6 | 1233.6 | 0.0 | 98.83 Neigh | 11.739 | 11.739 | 11.739 | 0.0 | 0.94 Comm | 1.1776 | 1.1776 | 1.1776 | 0.0 | 0.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.2495 | 1.2495 | 1.2495 | 0.0 | 0.10 Other | | 0.4835 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16883 ave 16883 max 16883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.1327e+06 ave 2.1327e+06 max 2.1327e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2132703 Ave neighs/atom = 1066.35 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.788249538367, Press = -0.412657871953809 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 315.05515 -2174.6231 0 -2093.2156 -71.00118 83207.305 40000 297.58357 -2175.6939 0 -2098.801 8.8062365 82992.433 Loop time of 1535.7 on 1 procs for 1000 steps with 2000 atoms Performance: 0.056 ns/day, 426.582 hours/ns, 0.651 timesteps/s 37.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1515 | 1515 | 1515 | 0.0 | 98.65 Neigh | 16.724 | 16.724 | 16.724 | 0.0 | 1.09 Comm | 1.7328 | 1.7328 | 1.7328 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.6395 | 1.6395 | 1.6395 | 0.0 | 0.11 Other | | 0.577 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16898 ave 16898 max 16898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.14135e+06 ave 2.14135e+06 max 2.14135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2141346 Ave neighs/atom = 1070.67 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.770766179384, Press = -0.368496597438553 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 297.58357 -2175.6939 0 -2098.801 8.8062365 82992.433 41000 317.08574 -2178.1242 0 -2096.1921 64.177072 82942.612 Loop time of 1447.81 on 1 procs for 1000 steps with 2000 atoms Performance: 0.060 ns/day, 402.170 hours/ns, 0.691 timesteps/s 39.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1429.9 | 1429.9 | 1429.9 | 0.0 | 98.76 Neigh | 14.511 | 14.511 | 14.511 | 0.0 | 1.00 Comm | 1.3497 | 1.3497 | 1.3497 | 0.0 | 0.09 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.654 | 1.654 | 1.654 | 0.0 | 0.11 Other | | 0.4428 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17007 ave 17007 max 17007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.14142e+06 ave 2.14142e+06 max 2.14142e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2141418 Ave neighs/atom = 1070.71 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.780672115579, Press = -0.765910730028436 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 317.08574 -2178.1242 0 -2096.1921 64.177072 82942.612 42000 306.90279 -2174.9352 0 -2095.6342 103.38704 82910.614 Loop time of 1446.92 on 1 procs for 1000 steps with 2000 atoms Performance: 0.060 ns/day, 401.922 hours/ns, 0.691 timesteps/s 39.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1428 | 1428 | 1428 | 0.0 | 98.69 Neigh | 16.482 | 16.482 | 16.482 | 0.0 | 1.14 Comm | 0.76245 | 0.76245 | 0.76245 | 0.0 | 0.05 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.2581 | 1.2581 | 1.2581 | 0.0 | 0.09 Other | | 0.4016 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16937 ave 16937 max 16937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13621e+06 ave 2.13621e+06 max 2.13621e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2136210 Ave neighs/atom = 1068.11 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.822450366722, Press = -0.991910222623583 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 306.90279 -2174.9352 0 -2095.6342 103.38704 82910.614 43000 316.54488 -2175.3552 0 -2093.5629 98.030385 82953.086 Loop time of 1417.95 on 1 procs for 1000 steps with 2000 atoms Performance: 0.061 ns/day, 393.875 hours/ns, 0.705 timesteps/s 40.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1396.7 | 1396.7 | 1396.7 | 0.0 | 98.50 Neigh | 17.052 | 17.052 | 17.052 | 0.0 | 1.20 Comm | 1.8734 | 1.8734 | 1.8734 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.8091 | 1.8091 | 1.8091 | 0.0 | 0.13 Other | | 0.4952 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17006 ave 17006 max 17006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.14034e+06 ave 2.14034e+06 max 2.14034e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2140337 Ave neighs/atom = 1070.17 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.852086275018, Press = -0.694803905228478 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 316.54488 -2175.3552 0 -2093.5629 98.030385 82953.086 44000 320.61442 -2174.9368 0 -2092.0929 202.11109 82818.99 Loop time of 1371.64 on 1 procs for 1000 steps with 2000 atoms Performance: 0.063 ns/day, 381.011 hours/ns, 0.729 timesteps/s 42.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1354.1 | 1354.1 | 1354.1 | 0.0 | 98.72 Neigh | 13.894 | 13.894 | 13.894 | 0.0 | 1.01 Comm | 1.3627 | 1.3627 | 1.3627 | 0.0 | 0.10 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.7507 | 1.7507 | 1.7507 | 0.0 | 0.13 Other | | 0.5005 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16930 ave 16930 max 16930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.14362e+06 ave 2.14362e+06 max 2.14362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2143625 Ave neighs/atom = 1071.81 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.847694620474, Press = -0.34018707547663 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 320.61442 -2174.9368 0 -2092.0929 202.11109 82818.99 45000 307.97199 -2177.8049 0 -2098.2277 250.24761 82620.416 Loop time of 1340.65 on 1 procs for 1000 steps with 2000 atoms Performance: 0.064 ns/day, 372.402 hours/ns, 0.746 timesteps/s 43.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1318.4 | 1318.4 | 1318.4 | 0.0 | 98.34 Neigh | 14.17 | 14.17 | 14.17 | 0.0 | 1.06 Comm | 1.6054 | 1.6054 | 1.6054 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 4.3552 | 4.3552 | 4.3552 | 0.0 | 0.32 Other | | 2.113 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17118 ave 17118 max 17118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.14679e+06 ave 2.14679e+06 max 2.14679e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2146794 Ave neighs/atom = 1073.4 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.8470732758, Press = -0.155866202123885 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 307.97199 -2177.8049 0 -2098.2277 250.24761 82620.416 46000 312.16153 -2175.3505 0 -2094.6908 67.899971 82986.276 Loop time of 1233.98 on 1 procs for 1000 steps with 2000 atoms Performance: 0.070 ns/day, 342.773 hours/ns, 0.810 timesteps/s 46.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1215.7 | 1215.7 | 1215.7 | 0.0 | 98.52 Neigh | 13.05 | 13.05 | 13.05 | 0.0 | 1.06 Comm | 1.853 | 1.853 | 1.853 | 0.0 | 0.15 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 3.0362 | 3.0362 | 3.0362 | 0.0 | 0.25 Other | | 0.3674 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17000 ave 17000 max 17000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13873e+06 ave 2.13873e+06 max 2.13873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2138729 Ave neighs/atom = 1069.36 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.812389447684, Press = -0.251224260682593 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 312.16153 -2175.3505 0 -2094.6908 67.899971 82986.276 47000 316.16394 -2175.5216 0 -2093.8277 88.640604 82969.995 Loop time of 1157.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.075 ns/day, 321.489 hours/ns, 0.864 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1143.3 | 1143.3 | 1143.3 | 0.0 | 98.79 Neigh | 11.382 | 11.382 | 11.382 | 0.0 | 0.98 Comm | 1.2993 | 1.2993 | 1.2993 | 0.0 | 0.11 Output | 0.016925 | 0.016925 | 0.016925 | 0.0 | 0.00 Modify | 1.0928 | 1.0928 | 1.0928 | 0.0 | 0.09 Other | | 0.2464 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16947 ave 16947 max 16947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.1412e+06 ave 2.1412e+06 max 2.1412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2141195 Ave neighs/atom = 1070.6 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 312.832441150158, Press = -0.198266581111821 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 316.16394 -2175.5216 0 -2093.8277 88.640604 82969.995 48000 298.69547 -2175.868 0 -2098.6877 71.44111 82885.661 Loop time of 1052.95 on 1 procs for 1000 steps with 2000 atoms Performance: 0.082 ns/day, 292.487 hours/ns, 0.950 timesteps/s 54.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1037.5 | 1037.5 | 1037.5 | 0.0 | 98.53 Neigh | 9.9044 | 9.9044 | 9.9044 | 0.0 | 0.94 Comm | 1.3888 | 1.3888 | 1.3888 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.7956 | 3.7956 | 3.7956 | 0.0 | 0.36 Other | | 0.361 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17006 ave 17006 max 17006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.142e+06 ave 2.142e+06 max 2.142e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2141995 Ave neighs/atom = 1071 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 312.82006339658, Press = -0.0907325303838096 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 298.69547 -2175.868 0 -2098.6877 71.44111 82885.661 49000 312.69429 -2175.5257 0 -2094.7283 -83.093357 83183.291 Loop time of 986.883 on 1 procs for 1000 steps with 2000 atoms Performance: 0.088 ns/day, 274.134 hours/ns, 1.013 timesteps/s 58.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 973.84 | 973.84 | 973.84 | 0.0 | 98.68 Neigh | 10.514 | 10.514 | 10.514 | 0.0 | 1.07 Comm | 0.90174 | 0.90174 | 0.90174 | 0.0 | 0.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 1.1972 | 1.1972 | 1.1972 | 0.0 | 0.12 Other | | 0.4265 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16976 ave 16976 max 16976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13576e+06 ave 2.13576e+06 max 2.13576e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2135758 Ave neighs/atom = 1067.88 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.75281466277, Press = 0.0482579243045631 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 312.69429 -2175.5257 0 -2094.7283 -83.093357 83183.291 50000 317.58477 -2172.9909 0 -2090.9299 -61.244838 83255.669 Loop time of 861.168 on 1 procs for 1000 steps with 2000 atoms Performance: 0.100 ns/day, 239.213 hours/ns, 1.161 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 849.66 | 849.66 | 849.66 | 0.0 | 98.66 Neigh | 9.6993 | 9.6993 | 9.6993 | 0.0 | 1.13 Comm | 0.74343 | 0.74343 | 0.74343 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.79001 | 0.79001 | 0.79001 | 0.0 | 0.09 Other | | 0.2745 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16995 ave 16995 max 16995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13728e+06 ave 2.13728e+06 max 2.13728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2137283 Ave neighs/atom = 1068.64 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.752062968762, Press = 0.0681442212768868 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 317.58477 -2172.9909 0 -2090.9299 -61.244838 83255.669 51000 319.06016 -2176.1787 0 -2093.7365 -48.632762 83160.38 Loop time of 1047.22 on 1 procs for 1000 steps with 2000 atoms Performance: 0.083 ns/day, 290.893 hours/ns, 0.955 timesteps/s 55.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1033 | 1033 | 1033 | 0.0 | 98.64 Neigh | 11.444 | 11.444 | 11.444 | 0.0 | 1.09 Comm | 1.4266 | 1.4266 | 1.4266 | 0.0 | 0.14 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.1954 | 1.1954 | 1.1954 | 0.0 | 0.11 Other | | 0.1855 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16912 ave 16912 max 16912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.14063e+06 ave 2.14063e+06 max 2.14063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2140629 Ave neighs/atom = 1070.31 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.827371561848, Press = 0.0409909389690685 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 319.06016 -2176.1787 0 -2093.7365 -48.632762 83160.38 52000 311.68457 -2174.4311 0 -2093.8946 -251.94258 83480.456 Loop time of 942.994 on 1 procs for 1000 steps with 2000 atoms Performance: 0.092 ns/day, 261.943 hours/ns, 1.060 timesteps/s 61.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 930.41 | 930.41 | 930.41 | 0.0 | 98.67 Neigh | 10.366 | 10.366 | 10.366 | 0.0 | 1.10 Comm | 1.3079 | 1.3079 | 1.3079 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.56464 | 0.56464 | 0.56464 | 0.0 | 0.06 Other | | 0.3436 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16843 ave 16843 max 16843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13153e+06 ave 2.13153e+06 max 2.13153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2131527 Ave neighs/atom = 1065.76 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.827738084106, Press = 0.0516891371951412 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 311.68457 -2174.4311 0 -2093.8946 -251.94258 83480.456 53000 321.02935 -2176.2225 0 -2093.2714 -211.88737 83425.288 Loop time of 956.158 on 1 procs for 1000 steps with 2000 atoms Performance: 0.090 ns/day, 265.599 hours/ns, 1.046 timesteps/s 60.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 944.09 | 944.09 | 944.09 | 0.0 | 98.74 Neigh | 10.144 | 10.144 | 10.144 | 0.0 | 1.06 Comm | 0.71017 | 0.71017 | 0.71017 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.89544 | 0.89544 | 0.89544 | 0.0 | 0.09 Other | | 0.3154 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16948 ave 16948 max 16948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13267e+06 ave 2.13267e+06 max 2.13267e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2132673 Ave neighs/atom = 1066.34 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.840955166934, Press = 0.0440884171651824 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 321.02935 -2176.2225 0 -2093.2714 -211.88737 83425.288 54000 315.95176 -2173.4807 0 -2091.8416 -273.05198 83567.004 Loop time of 887.667 on 1 procs for 1000 steps with 2000 atoms Performance: 0.097 ns/day, 246.574 hours/ns, 1.127 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 874.95 | 874.95 | 874.95 | 0.0 | 98.57 Neigh | 9.62 | 9.62 | 9.62 | 0.0 | 1.08 Comm | 0.90149 | 0.90149 | 0.90149 | 0.0 | 0.10 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.8135 | 1.8135 | 1.8135 | 0.0 | 0.20 Other | | 0.3806 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16873 ave 16873 max 16873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13428e+06 ave 2.13428e+06 max 2.13428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2134275 Ave neighs/atom = 1067.14 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.89124691798, Press = 0.0658098011017151 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 315.95176 -2173.4807 0 -2091.8416 -273.05198 83567.004 55000 310.50519 -2178.0212 0 -2097.7894 -385.30509 83589.194 Loop time of 806.01 on 1 procs for 1000 steps with 2000 atoms Performance: 0.107 ns/day, 223.892 hours/ns, 1.241 timesteps/s 71.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 795.29 | 795.29 | 795.29 | 0.0 | 98.67 Neigh | 8.8531 | 8.8531 | 8.8531 | 0.0 | 1.10 Comm | 0.85273 | 0.85273 | 0.85273 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.82923 | 0.82923 | 0.82923 | 0.0 | 0.10 Other | | 0.1824 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16818 ave 16818 max 16818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.12783e+06 ave 2.12783e+06 max 2.12783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2127826 Ave neighs/atom = 1063.91 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.882336144971, Press = 0.23715143691631 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 310.50519 -2178.0212 0 -2097.7894 -385.30509 83589.194 56000 310.02699 -2175.358 0 -2095.2498 -252.12669 83449.115 Loop time of 1183.1 on 1 procs for 1000 steps with 2000 atoms Performance: 0.073 ns/day, 328.640 hours/ns, 0.845 timesteps/s 48.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1167.8 | 1167.8 | 1167.8 | 0.0 | 98.70 Neigh | 12.91 | 12.91 | 12.91 | 0.0 | 1.09 Comm | 0.81982 | 0.81982 | 0.81982 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.2672 | 1.2672 | 1.2672 | 0.0 | 0.11 Other | | 0.3445 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16820 ave 16820 max 16820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.12868e+06 ave 2.12868e+06 max 2.12868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2128675 Ave neighs/atom = 1064.34 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.888699233692, Press = -0.225216791979419 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 310.02699 -2175.358 0 -2095.2498 -252.12669 83449.115 57000 307.14034 -2175.8672 0 -2096.5049 -157.89249 83280.103 Loop time of 1363.58 on 1 procs for 1000 steps with 2000 atoms Performance: 0.063 ns/day, 378.773 hours/ns, 0.733 timesteps/s 42.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1346.1 | 1346.1 | 1346.1 | 0.0 | 98.72 Neigh | 14.633 | 14.633 | 14.633 | 0.0 | 1.07 Comm | 1.2737 | 1.2737 | 1.2737 | 0.0 | 0.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.2328 | 1.2328 | 1.2328 | 0.0 | 0.09 Other | | 0.2937 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16829 ave 16829 max 16829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13148e+06 ave 2.13148e+06 max 2.13148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2131482 Ave neighs/atom = 1065.74 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.908622203645, Press = -0.420128958796554 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 307.14034 -2175.8672 0 -2096.5049 -157.89249 83280.103 58000 312.31637 -2175.8478 0 -2095.148 -24.450408 83098.618 Loop time of 1600.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.054 ns/day, 444.520 hours/ns, 0.625 timesteps/s 35.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1577.8 | 1577.8 | 1577.8 | 0.0 | 98.59 Neigh | 18.105 | 18.105 | 18.105 | 0.0 | 1.13 Comm | 2.1688 | 2.1688 | 2.1688 | 0.0 | 0.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.8764 | 1.8764 | 1.8764 | 0.0 | 0.12 Other | | 0.3543 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16902 ave 16902 max 16902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.137e+06 ave 2.137e+06 max 2.137e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2137001 Ave neighs/atom = 1068.5 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.90284924079, Press = -0.536766755629326 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 312.31637 -2175.8478 0 -2095.148 -24.450408 83098.618 59000 315.9654 -2176.2732 0 -2094.6305 82.089532 82955.936 Loop time of 1764.68 on 1 procs for 1000 steps with 2000 atoms Performance: 0.049 ns/day, 490.189 hours/ns, 0.567 timesteps/s 32.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1740.8 | 1740.8 | 1740.8 | 0.0 | 98.64 Neigh | 19.534 | 19.534 | 19.534 | 0.0 | 1.11 Comm | 1.6355 | 1.6355 | 1.6355 | 0.0 | 0.09 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.7618 | 1.7618 | 1.7618 | 0.0 | 0.10 Other | | 0.9939 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16930 ave 16930 max 16930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.14032e+06 ave 2.14032e+06 max 2.14032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2140323 Ave neighs/atom = 1070.16 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.887964701786, Press = -0.328907028128976 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 315.9654 -2176.2732 0 -2094.6305 82.089532 82955.936 60000 314.54497 -2178.2111 0 -2096.9355 119.41933 82833.224 Loop time of 1699.64 on 1 procs for 1000 steps with 2000 atoms Performance: 0.051 ns/day, 472.121 hours/ns, 0.588 timesteps/s 33.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1677.1 | 1677.1 | 1677.1 | 0.0 | 98.67 Neigh | 18.088 | 18.088 | 18.088 | 0.0 | 1.06 Comm | 1.7848 | 1.7848 | 1.7848 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.1791 | 2.1791 | 2.1791 | 0.0 | 0.13 Other | | 0.4893 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17000 ave 17000 max 17000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.14265e+06 ave 2.14265e+06 max 2.14265e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2142651 Ave neighs/atom = 1071.33 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.901674198934, Press = -0.208769041169674 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 314.54497 -2178.2111 0 -2096.9355 119.41933 82833.224 61000 326.70116 -2175.9912 0 -2091.5745 78.406212 83016.472 Loop time of 1547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.056 ns/day, 429.723 hours/ns, 0.646 timesteps/s 37.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1526.7 | 1526.7 | 1526.7 | 0.0 | 98.69 Neigh | 16.332 | 16.332 | 16.332 | 0.0 | 1.06 Comm | 1.692 | 1.692 | 1.692 | 0.0 | 0.11 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.8642 | 1.8642 | 1.8642 | 0.0 | 0.12 Other | | 0.4437 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16974 ave 16974 max 16974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13998e+06 ave 2.13998e+06 max 2.13998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2139978 Ave neighs/atom = 1069.99 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.890785056069, Press = -0.107838787821131 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 326.70116 -2175.9912 0 -2091.5745 78.406212 83016.472 62000 306.1574 -2175.5883 0 -2096.48 125.02668 82845.963 Loop time of 1421.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.061 ns/day, 394.797 hours/ns, 0.704 timesteps/s 40.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1403.6 | 1403.6 | 1403.6 | 0.0 | 98.76 Neigh | 14.73 | 14.73 | 14.73 | 0.0 | 1.04 Comm | 1.3785 | 1.3785 | 1.3785 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.1425 | 1.1425 | 1.1425 | 0.0 | 0.08 Other | | 0.4278 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17047 ave 17047 max 17047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.14151e+06 ave 2.14151e+06 max 2.14151e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2141512 Ave neighs/atom = 1070.76 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.878718158346, Press = -0.241024056823868 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 306.1574 -2175.5883 0 -2096.48 125.02668 82845.963 63000 312.09088 -2175.6314 0 -2094.9899 -7.1065714 83082.333 Loop time of 1242.34 on 1 procs for 1000 steps with 2000 atoms Performance: 0.070 ns/day, 345.094 hours/ns, 0.805 timesteps/s 46.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1226.2 | 1226.2 | 1226.2 | 0.0 | 98.70 Neigh | 13.105 | 13.105 | 13.105 | 0.0 | 1.05 Comm | 1.2763 | 1.2763 | 1.2763 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.2899 | 1.2899 | 1.2899 | 0.0 | 0.10 Other | | 0.4615 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16908 ave 16908 max 16908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13694e+06 ave 2.13694e+06 max 2.13694e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2136935 Ave neighs/atom = 1068.47 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.848830207257, Press = -0.362940025596069 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 312.09088 -2175.6314 0 -2094.9899 -7.1065714 83082.333 64000 320.62089 -2173.9444 0 -2091.0988 -65.966856 83243.287 Loop time of 1033.45 on 1 procs for 1000 steps with 2000 atoms Performance: 0.084 ns/day, 287.070 hours/ns, 0.968 timesteps/s 55.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1020.6 | 1020.6 | 1020.6 | 0.0 | 98.76 Neigh | 10.721 | 10.721 | 10.721 | 0.0 | 1.04 Comm | 1.2194 | 1.2194 | 1.2194 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.60644 | 0.60644 | 0.60644 | 0.0 | 0.06 Other | | 0.2643 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16828 ave 16828 max 16828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.12826e+06 ave 2.12826e+06 max 2.12826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2128258 Ave neighs/atom = 1064.13 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.85889618352, Press = -0.582148792105715 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 320.62089 -2173.9444 0 -2091.0988 -65.966856 83243.287 65000 327.41381 -2175.8299 0 -2091.2291 44.08286 83069.403 Loop time of 938.7 on 1 procs for 1000 steps with 2000 atoms Performance: 0.092 ns/day, 260.750 hours/ns, 1.065 timesteps/s 61.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 927.53 | 927.53 | 927.53 | 0.0 | 98.81 Neigh | 9.6154 | 9.6154 | 9.6154 | 0.0 | 1.02 Comm | 0.80668 | 0.80668 | 0.80668 | 0.0 | 0.09 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.48343 | 0.48343 | 0.48343 | 0.0 | 0.05 Other | | 0.2605 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16905 ave 16905 max 16905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.12938e+06 ave 2.12938e+06 max 2.12938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2129381 Ave neighs/atom = 1064.69 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.885835414049, Press = -0.533096389484267 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 327.41381 -2175.8299 0 -2091.2291 44.08286 83069.403 66000 315.90984 -2173.4688 0 -2091.8405 60.645564 83047.751 Loop time of 931.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.093 ns/day, 258.865 hours/ns, 1.073 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 920.42 | 920.42 | 920.42 | 0.0 | 98.77 Neigh | 9.6933 | 9.6933 | 9.6933 | 0.0 | 1.04 Comm | 1.0593 | 1.0593 | 1.0593 | 0.0 | 0.11 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.55598 | 0.55598 | 0.55598 | 0.0 | 0.06 Other | | 0.1813 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16762 ave 16762 max 16762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13247e+06 ave 2.13247e+06 max 2.13247e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2132468 Ave neighs/atom = 1066.23 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.892571893993, Press = -0.84945446004009 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 315.90984 -2173.4688 0 -2091.8405 60.645564 83047.751 67000 313.76491 -2177.5124 0 -2096.4384 216.80512 82727.699 Loop time of 916.624 on 1 procs for 1000 steps with 2000 atoms Performance: 0.094 ns/day, 254.618 hours/ns, 1.091 timesteps/s 62.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 905.07 | 905.07 | 905.07 | 0.0 | 98.74 Neigh | 9.2284 | 9.2284 | 9.2284 | 0.0 | 1.01 Comm | 0.92116 | 0.92116 | 0.92116 | 0.0 | 0.10 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.1113 | 1.1113 | 1.1113 | 0.0 | 0.12 Other | | 0.2897 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17053 ave 17053 max 17053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13671e+06 ave 2.13671e+06 max 2.13671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2136711 Ave neighs/atom = 1068.36 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.915058975164, Press = -0.447603698129898 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 313.76491 -2177.5124 0 -2096.4384 216.80512 82727.699 68000 313.15977 -2173.5011 0 -2092.5835 42.161103 83081.933 Loop time of 852.669 on 1 procs for 1000 steps with 2000 atoms Performance: 0.101 ns/day, 236.853 hours/ns, 1.173 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 841.74 | 841.74 | 841.74 | 0.0 | 98.72 Neigh | 9.2272 | 9.2272 | 9.2272 | 0.0 | 1.08 Comm | 0.74612 | 0.74612 | 0.74612 | 0.0 | 0.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.6356 | 0.6356 | 0.6356 | 0.0 | 0.07 Other | | 0.32 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16904 ave 16904 max 16904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.1329e+06 ave 2.1329e+06 max 2.1329e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2132900 Ave neighs/atom = 1066.45 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.942173293046, Press = -0.354010275482728 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 313.15977 -2173.5011 0 -2092.5835 42.161103 83081.933 69000 315.62075 -2176.6541 0 -2095.1006 191.1788 82786.274 Loop time of 722.107 on 1 procs for 1000 steps with 2000 atoms Performance: 0.120 ns/day, 200.585 hours/ns, 1.385 timesteps/s 79.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 710.34 | 710.34 | 710.34 | 0.0 | 98.37 Neigh | 9.7836 | 9.7836 | 9.7836 | 0.0 | 1.35 Comm | 0.84689 | 0.84689 | 0.84689 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.84302 | 0.84302 | 0.84302 | 0.0 | 0.12 Other | | 0.2928 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17145 ave 17145 max 17145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.14486e+06 ave 2.14486e+06 max 2.14486e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2144859 Ave neighs/atom = 1072.43 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.972900893915, Press = -0.249141570405486 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 315.62075 -2176.6541 0 -2095.1006 191.1788 82786.274 70000 312.29206 -2177.2898 0 -2096.5963 246.81667 82648.752 Loop time of 670.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.129 ns/day, 186.183 hours/ns, 1.492 timesteps/s 85.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 660.25 | 660.25 | 660.25 | 0.0 | 98.51 Neigh | 8.0692 | 8.0692 | 8.0692 | 0.0 | 1.20 Comm | 0.82805 | 0.82805 | 0.82805 | 0.0 | 0.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.9152 | 0.9152 | 0.9152 | 0.0 | 0.14 Other | | 0.1953 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17086 ave 17086 max 17086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.14846e+06 ave 2.14846e+06 max 2.14846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2148456 Ave neighs/atom = 1074.23 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.941318333841, Press = -0.052578292762299 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 312.29206 -2177.2898 0 -2096.5963 246.81667 82648.752 71000 316.93636 -2175.9499 0 -2094.0564 111.03105 82912.498 Loop time of 639.886 on 1 procs for 1000 steps with 2000 atoms Performance: 0.135 ns/day, 177.746 hours/ns, 1.563 timesteps/s 89.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 631.08 | 631.08 | 631.08 | 0.0 | 98.62 Neigh | 7.054 | 7.054 | 7.054 | 0.0 | 1.10 Comm | 0.90639 | 0.90639 | 0.90639 | 0.0 | 0.14 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.67101 | 0.67101 | 0.67101 | 0.0 | 0.10 Other | | 0.1709 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16956 ave 16956 max 16956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13836e+06 ave 2.13836e+06 max 2.13836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2138359 Ave neighs/atom = 1069.18 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.961185939123, Press = -0.22577408994539 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 316.93636 -2175.9499 0 -2094.0564 111.03105 82912.498 72000 316.38293 -2175.5273 0 -2093.7768 40.547608 83036.958 Loop time of 633.435 on 1 procs for 1000 steps with 2000 atoms Performance: 0.136 ns/day, 175.954 hours/ns, 1.579 timesteps/s 90.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 625.05 | 625.05 | 625.05 | 0.0 | 98.68 Neigh | 6.586 | 6.586 | 6.586 | 0.0 | 1.04 Comm | 0.67231 | 0.67231 | 0.67231 | 0.0 | 0.11 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.8687 | 0.8687 | 0.8687 | 0.0 | 0.14 Other | | 0.2611 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16989 ave 16989 max 16989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.13947e+06 ave 2.13947e+06 max 2.13947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2139466 Ave neighs/atom = 1069.73 Neighbor list builds = 12 Dangerous builds = 0 83070.9936057637 ALL DONE Total wall time: 29:37:41