LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.31626 3.31626 3.31626 Created orthogonal box = (0 0 0) to (33.1626 33.1626 33.1626) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000243902 secs Initial system volume: 36470.9611404458 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -23637.729 -23637.729 -23703.141 -23703.141 253.15 253.15 36470.961 36470.961 1915.6853 1915.6853 1000 -23570.012 -23570.012 -23640.367 -23640.367 272.27965 272.27965 36549.477 36549.477 -855.07864 -855.07864 Loop time of 213.899 on 1 procs for 1000 steps with 2000 atoms Performance: 0.404 ns/day, 59.416 hours/ns, 4.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.8 | 213.8 | 213.8 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021834 | 0.021834 | 0.021834 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.069154 | 0.069154 | 0.069154 | 0.0 | 0.03 Other | | 0.009488 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -23570.012 -23570.012 -23640.367 -23640.367 272.27965 272.27965 36549.477 36549.477 -855.07864 -855.07864 2000 -23573.273 -23573.273 -23634.522 -23634.522 237.04035 237.04035 36597.897 36597.897 -3282.8505 -3282.8505 Loop time of 215.358 on 1 procs for 1000 steps with 2000 atoms Performance: 0.401 ns/day, 59.822 hours/ns, 4.643 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.26 | 215.26 | 215.26 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021903 | 0.021903 | 0.021903 | 0.0 | 0.01 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.068686 | 0.068686 | 0.068686 | 0.0 | 0.03 Other | | 0.009437 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127716 ave 127716 max 127716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127716 Ave neighs/atom = 63.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -23573.273 -23573.273 -23634.522 -23634.522 237.04035 237.04035 36597.897 36597.897 -3282.8505 -3282.8505 3000 -23570.363 -23570.363 -23639.23 -23639.23 266.51931 266.51931 36533.214 36533.214 192.41942 192.41942 Loop time of 211.036 on 1 procs for 1000 steps with 2000 atoms Performance: 0.409 ns/day, 58.621 hours/ns, 4.739 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.94 | 210.94 | 210.94 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021792 | 0.021792 | 0.021792 | 0.0 | 0.01 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.068152 | 0.068152 | 0.068152 | 0.0 | 0.03 Other | | 0.009332 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127732 ave 127732 max 127732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127732 Ave neighs/atom = 63.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -23570.363 -23570.363 -23639.23 -23639.23 266.51931 266.51931 36533.214 36533.214 192.41942 192.41942 4000 -23571.025 -23571.025 -23634.521 -23634.521 245.73538 245.73538 36549.908 36549.908 -671.22281 -671.22281 Loop time of 208.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.415 ns/day, 57.853 hours/ns, 4.801 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.17 | 208.17 | 208.17 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021728 | 0.021728 | 0.021728 | 0.0 | 0.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.067953 | 0.067953 | 0.067953 | 0.0 | 0.03 Other | | 0.009267 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110 ave 4110 max 4110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127710 ave 127710 max 127710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127710 Ave neighs/atom = 63.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -23571.025 -23571.025 -23634.521 -23634.521 245.73538 245.73538 36549.908 36549.908 -671.22281 -671.22281 5000 -23572.002 -23572.002 -23638.12 -23638.12 255.88432 255.88432 36582.605 36582.605 -2471.9238 -2471.9238 Loop time of 209.009 on 1 procs for 1000 steps with 2000 atoms Performance: 0.413 ns/day, 58.058 hours/ns, 4.784 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.91 | 208.91 | 208.91 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021814 | 0.021814 | 0.021814 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068274 | 0.068274 | 0.068274 | 0.0 | 0.03 Other | | 0.009374 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127718 ave 127718 max 127718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127718 Ave neighs/atom = 63.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.375640720949, Press = 310.542093809397 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -23572.002 -23572.002 -23638.12 -23638.12 255.88432 255.88432 36582.605 36582.605 -2471.9238 -2471.9238 6000 -23571.2 -23571.2 -23637.679 -23637.679 257.28198 257.28198 36555.467 36555.467 -1170.4054 -1170.4054 Loop time of 209.87 on 1 procs for 1000 steps with 2000 atoms Performance: 0.412 ns/day, 58.297 hours/ns, 4.765 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.77 | 209.77 | 209.77 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021812 | 0.021812 | 0.021812 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.071603 | 0.071603 | 0.071603 | 0.0 | 0.03 Other | | 0.009393 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127646 ave 127646 max 127646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127646 Ave neighs/atom = 63.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.796979808747, Press = 19.5270936265338 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -23571.2 -23571.2 -23637.679 -23637.679 257.28198 257.28198 36555.467 36555.467 -1170.4054 -1170.4054 7000 -23572.343 -23572.343 -23636.795 -23636.795 249.43642 249.43642 36524.948 36524.948 479.61068 479.61068 Loop time of 210.5 on 1 procs for 1000 steps with 2000 atoms Performance: 0.410 ns/day, 58.472 hours/ns, 4.751 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.4 | 210.4 | 210.4 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021967 | 0.021967 | 0.021967 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.071598 | 0.071598 | 0.071598 | 0.0 | 0.03 Other | | 0.009328 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127744 ave 127744 max 127744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127744 Ave neighs/atom = 63.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.178915163131, Press = 23.095095273699 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -23572.343 -23572.343 -23636.795 -23636.795 249.43642 249.43642 36524.948 36524.948 479.61068 479.61068 8000 -23571.097 -23571.097 -23636.047 -23636.047 251.36201 251.36201 36567.517 36567.517 -1660.1863 -1660.1863 Loop time of 210.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.411 ns/day, 58.433 hours/ns, 4.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.26 | 210.26 | 210.26 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021814 | 0.021814 | 0.021814 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.071438 | 0.071438 | 0.071438 | 0.0 | 0.03 Other | | 0.009308 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110 ave 4110 max 4110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127694 ave 127694 max 127694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127694 Ave neighs/atom = 63.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.12312320818, Press = 17.5044790439196 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -23571.097 -23571.097 -23636.047 -23636.047 251.36201 251.36201 36567.517 36567.517 -1660.1863 -1660.1863 9000 -23570.126 -23570.126 -23635.563 -23635.563 253.24557 253.24557 36548.923 36548.923 -859.82109 -859.82109 Loop time of 209.749 on 1 procs for 1000 steps with 2000 atoms Performance: 0.412 ns/day, 58.264 hours/ns, 4.768 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.65 | 209.65 | 209.65 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021792 | 0.021792 | 0.021792 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.071241 | 0.071241 | 0.071241 | 0.0 | 0.03 Other | | 0.009338 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127752 ave 127752 max 127752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127752 Ave neighs/atom = 63.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.201802489563, Press = 12.6217239121202 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -23570.126 -23570.126 -23635.563 -23635.563 253.24557 253.24557 36548.923 36548.923 -859.82109 -859.82109 10000 -23570.947 -23570.947 -23636.342 -23636.342 253.08612 253.08612 36551.706 36551.706 -749.64489 -749.64489 Loop time of 208.645 on 1 procs for 1000 steps with 2000 atoms Performance: 0.414 ns/day, 57.957 hours/ns, 4.793 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.54 | 208.54 | 208.54 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021765 | 0.021765 | 0.021765 | 0.0 | 0.01 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.071459 | 0.071459 | 0.071459 | 0.0 | 0.03 Other | | 0.009295 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106 ave 4106 max 4106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127690 ave 127690 max 127690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127690 Ave neighs/atom = 63.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.254668234218, Press = 11.8836231100709 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -23570.947 -23570.947 -23636.342 -23636.342 253.08612 253.08612 36551.706 36551.706 -749.64489 -749.64489 11000 -23571.042 -23571.042 -23638.687 -23638.687 261.79106 261.79106 36553.223 36553.223 -1222.5807 -1222.5807 Loop time of 210.285 on 1 procs for 1000 steps with 2000 atoms Performance: 0.411 ns/day, 58.412 hours/ns, 4.755 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.18 | 210.18 | 210.18 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021729 | 0.021729 | 0.021729 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.071884 | 0.071884 | 0.071884 | 0.0 | 0.03 Other | | 0.009356 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127712 ave 127712 max 127712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127712 Ave neighs/atom = 63.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.551777254051, Press = 9.92354304959706 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -23571.042 -23571.042 -23638.687 -23638.687 261.79106 261.79106 36553.223 36553.223 -1222.5807 -1222.5807 12000 -23572.683 -23572.683 -23641.34 -23641.34 265.71053 265.71053 36524.63 36524.63 443.33576 443.33576 Loop time of 209.293 on 1 procs for 1000 steps with 2000 atoms Performance: 0.413 ns/day, 58.137 hours/ns, 4.778 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.19 | 209.19 | 209.19 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021805 | 0.021805 | 0.021805 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.071676 | 0.071676 | 0.071676 | 0.0 | 0.03 Other | | 0.009309 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127742 ave 127742 max 127742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127742 Ave neighs/atom = 63.871 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.432717602025, Press = 8.85501756753753 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -23572.683 -23572.683 -23641.34 -23641.34 265.71053 265.71053 36524.63 36524.63 443.33576 443.33576 13000 -23571.523 -23571.523 -23634.388 -23634.388 243.29231 243.29231 36510.931 36510.931 1405.3491 1405.3491 Loop time of 211.725 on 1 procs for 1000 steps with 2000 atoms Performance: 0.408 ns/day, 58.812 hours/ns, 4.723 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.62 | 211.62 | 211.62 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021876 | 0.021876 | 0.021876 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.071584 | 0.071584 | 0.071584 | 0.0 | 0.03 Other | | 0.009315 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127788 ave 127788 max 127788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127788 Ave neighs/atom = 63.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.176228813701, Press = 6.2874771294255 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -23571.523 -23571.523 -23634.388 -23634.388 243.29231 243.29231 36510.931 36510.931 1405.3491 1405.3491 14000 -23570.515 -23570.515 -23634.841 -23634.841 248.94688 248.94688 36522.79 36522.79 732.41055 732.41055 Loop time of 208.198 on 1 procs for 1000 steps with 2000 atoms Performance: 0.415 ns/day, 57.833 hours/ns, 4.803 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.1 | 208.1 | 208.1 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021712 | 0.021712 | 0.021712 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.071263 | 0.071263 | 0.071263 | 0.0 | 0.03 Other | | 0.009329 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127700 ave 127700 max 127700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127700 Ave neighs/atom = 63.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.177112928575, Press = 2.62417391873105 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -23570.515 -23570.515 -23634.841 -23634.841 248.94688 248.94688 36522.79 36522.79 732.41055 732.41055 15000 -23573.095 -23573.095 -23636.718 -23636.718 246.22861 246.22861 36517.108 36517.108 762.05432 762.05432 Loop time of 210.329 on 1 procs for 1000 steps with 2000 atoms Performance: 0.411 ns/day, 58.425 hours/ns, 4.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.23 | 210.23 | 210.23 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021659 | 0.021659 | 0.021659 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.071418 | 0.071418 | 0.071418 | 0.0 | 0.03 Other | | 0.009368 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127682 ave 127682 max 127682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127682 Ave neighs/atom = 63.841 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.112693724903, Press = 2.71952907065001 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -23573.095 -23573.095 -23636.718 -23636.718 246.22861 246.22861 36517.108 36517.108 762.05432 762.05432 16000 -23567.092 -23567.092 -23635.446 -23635.446 264.53537 264.53537 36517.844 36517.844 1252.7683 1252.7683 Loop time of 209.188 on 1 procs for 1000 steps with 2000 atoms Performance: 0.413 ns/day, 58.108 hours/ns, 4.780 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.09 | 209.09 | 209.09 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021864 | 0.021864 | 0.021864 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.071332 | 0.071332 | 0.071332 | 0.0 | 0.03 Other | | 0.009322 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127702 ave 127702 max 127702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127702 Ave neighs/atom = 63.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.196118710343, Press = 1.43852853138291 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -23567.092 -23567.092 -23635.446 -23635.446 264.53537 264.53537 36517.844 36517.844 1252.7683 1252.7683 17000 -23571.601 -23571.601 -23637.426 -23637.426 254.75175 254.75175 36515.53 36515.53 1284.6593 1284.6593 Loop time of 209.639 on 1 procs for 1000 steps with 2000 atoms Performance: 0.412 ns/day, 58.233 hours/ns, 4.770 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.54 | 209.54 | 209.54 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021749 | 0.021749 | 0.021749 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.071135 | 0.071135 | 0.071135 | 0.0 | 0.03 Other | | 0.009266 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127716 ave 127716 max 127716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127716 Ave neighs/atom = 63.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.240202381024, Press = -0.698395797123199 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -23571.601 -23571.601 -23637.426 -23637.426 254.75175 254.75175 36515.53 36515.53 1284.6593 1284.6593 18000 -23571.413 -23571.413 -23636.294 -23636.294 251.09587 251.09587 36529.401 36529.401 306.24917 306.24917 Loop time of 208.815 on 1 procs for 1000 steps with 2000 atoms Performance: 0.414 ns/day, 58.004 hours/ns, 4.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.71 | 208.71 | 208.71 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021703 | 0.021703 | 0.021703 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.071378 | 0.071378 | 0.071378 | 0.0 | 0.03 Other | | 0.009292 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127720 ave 127720 max 127720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127720 Ave neighs/atom = 63.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.336405277727, Press = -0.26287722861045 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -23571.413 -23571.413 -23636.294 -23636.294 251.09587 251.09587 36529.401 36529.401 306.24917 306.24917 19000 -23568.324 -23568.324 -23635.687 -23635.687 260.69881 260.69881 36572.695 36572.695 -1852.9001 -1852.9001 Loop time of 203.551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.542 hours/ns, 4.913 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.45 | 203.45 | 203.45 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021175 | 0.021175 | 0.021175 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.07003 | 0.07003 | 0.07003 | 0.0 | 0.03 Other | | 0.008999 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127744 ave 127744 max 127744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127744 Ave neighs/atom = 63.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.347089143233, Press = 0.73652532157415 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -23568.324 -23568.324 -23635.687 -23635.687 260.69881 260.69881 36572.695 36572.695 -1852.9001 -1852.9001 20000 -23572.009 -23572.009 -23636.994 -23636.994 251.49737 251.49737 36573.425 36573.425 -2137.121 -2137.121 Loop time of 205.988 on 1 procs for 1000 steps with 2000 atoms Performance: 0.419 ns/day, 57.219 hours/ns, 4.855 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.89 | 205.89 | 205.89 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021172 | 0.021172 | 0.021172 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.070361 | 0.070361 | 0.070361 | 0.0 | 0.03 Other | | 0.009061 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110 ave 4110 max 4110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127764 ave 127764 max 127764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127764 Ave neighs/atom = 63.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.394192889862, Press = 2.25135664222348 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -23572.009 -23572.009 -23636.994 -23636.994 251.49737 251.49737 36573.425 36573.425 -2137.121 -2137.121 21000 -23568.999 -23568.999 -23636.732 -23636.732 262.13429 262.13429 36536.786 36536.786 12.547147 12.547147 Loop time of 205.447 on 1 procs for 1000 steps with 2000 atoms Performance: 0.421 ns/day, 57.069 hours/ns, 4.867 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.35 | 205.35 | 205.35 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020934 | 0.020934 | 0.020934 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069886 | 0.069886 | 0.069886 | 0.0 | 0.03 Other | | 0.009085 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4105 ave 4105 max 4105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127690 ave 127690 max 127690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127690 Ave neighs/atom = 63.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.411308416152, Press = 4.21267240011809 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -23568.999 -23568.999 -23636.732 -23636.732 262.13429 262.13429 36536.786 36536.786 12.547147 12.547147 22000 -23569.02 -23569.02 -23636.106 -23636.106 259.63174 259.63174 36525.508 36525.508 674.54042 674.54042 Loop time of 204.534 on 1 procs for 1000 steps with 2000 atoms Performance: 0.422 ns/day, 56.815 hours/ns, 4.889 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.43 | 204.43 | 204.43 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021142 | 0.021142 | 0.021142 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069816 | 0.069816 | 0.069816 | 0.0 | 0.03 Other | | 0.009014 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127700 ave 127700 max 127700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127700 Ave neighs/atom = 63.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.40397910047, Press = 3.56960668717157 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -23569.02 -23569.02 -23636.106 -23636.106 259.63174 259.63174 36525.508 36525.508 674.54042 674.54042 23000 -23570.953 -23570.953 -23636.179 -23636.179 252.43178 252.43178 36504.362 36504.362 1740.1819 1740.1819 Loop time of 204.271 on 1 procs for 1000 steps with 2000 atoms Performance: 0.423 ns/day, 56.742 hours/ns, 4.895 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.17 | 204.17 | 204.17 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021077 | 0.021077 | 0.021077 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.069873 | 0.069873 | 0.069873 | 0.0 | 0.03 Other | | 0.009056 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127690 ave 127690 max 127690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127690 Ave neighs/atom = 63.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.562011457227, Press = 2.61351348274447 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -23570.953 -23570.953 -23636.179 -23636.179 252.43178 252.43178 36504.362 36504.362 1740.1819 1740.1819 24000 -23570.257 -23570.257 -23636.309 -23636.309 255.62715 255.62715 36516.908 36516.908 992.92758 992.92758 Loop time of 206.714 on 1 procs for 1000 steps with 2000 atoms Performance: 0.418 ns/day, 57.421 hours/ns, 4.838 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.61 | 206.61 | 206.61 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021225 | 0.021225 | 0.021225 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.070137 | 0.070137 | 0.070137 | 0.0 | 0.03 Other | | 0.009142 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127712 ave 127712 max 127712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127712 Ave neighs/atom = 63.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.53021703562, Press = 1.08719297960541 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -23570.257 -23570.257 -23636.309 -23636.309 255.62715 255.62715 36516.908 36516.908 992.92758 992.92758 25000 -23572.271 -23572.271 -23636.53 -23636.53 248.68704 248.68704 36530.958 36530.958 152.09395 152.09395 Loop time of 201.208 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.891 hours/ns, 4.970 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.11 | 201.11 | 201.11 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020942 | 0.020942 | 0.020942 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.069368 | 0.069368 | 0.069368 | 0.0 | 0.03 Other | | 0.008941 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127736 ave 127736 max 127736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127736 Ave neighs/atom = 63.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.435730485921, Press = 0.268132323782733 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -23572.271 -23572.271 -23636.53 -23636.53 248.68704 248.68704 36530.958 36530.958 152.09395 152.09395 26000 -23571.05 -23571.05 -23637.648 -23637.648 257.73943 257.73943 36523.072 36523.072 613.30064 613.30064 Loop time of 210.371 on 1 procs for 1000 steps with 2000 atoms Performance: 0.411 ns/day, 58.436 hours/ns, 4.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.27 | 210.27 | 210.27 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021423 | 0.021423 | 0.021423 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.07052 | 0.07052 | 0.07052 | 0.0 | 0.03 Other | | 0.009242 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127708 ave 127708 max 127708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127708 Ave neighs/atom = 63.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.505827368606, Press = -0.189688011516007 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -23571.05 -23571.05 -23637.648 -23637.648 257.73943 257.73943 36523.072 36523.072 613.30064 613.30064 27000 -23572.274 -23572.274 -23636.793 -23636.793 249.69666 249.69666 36514.034 36514.034 955.7791 955.7791 Loop time of 202.563 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.268 hours/ns, 4.937 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.46 | 202.46 | 202.46 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021073 | 0.021073 | 0.021073 | 0.0 | 0.01 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.069361 | 0.069361 | 0.069361 | 0.0 | 0.03 Other | | 0.009048 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127716 ave 127716 max 127716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127716 Ave neighs/atom = 63.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.517467418572, Press = -2.15100028399251 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -23572.274 -23572.274 -23636.793 -23636.793 249.69666 249.69666 36514.034 36514.034 955.7791 955.7791 28000 -23570.547 -23570.547 -23635.696 -23635.696 252.13433 252.13433 36535.528 36535.528 139.74468 139.74468 Loop time of 204.829 on 1 procs for 1000 steps with 2000 atoms Performance: 0.422 ns/day, 56.897 hours/ns, 4.882 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.73 | 204.73 | 204.73 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02115 | 0.02115 | 0.02115 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069718 | 0.069718 | 0.069718 | 0.0 | 0.03 Other | | 0.009045 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127722 ave 127722 max 127722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127722 Ave neighs/atom = 63.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.514862051242, Press = 0.190992747400638 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -23570.547 -23570.547 -23635.696 -23635.696 252.13433 252.13433 36535.528 36535.528 139.74468 139.74468 29000 -23572.63 -23572.63 -23638.568 -23638.568 255.18781 255.18781 36539.27 36539.27 -298.27055 -298.27055 Loop time of 208.094 on 1 procs for 1000 steps with 2000 atoms Performance: 0.415 ns/day, 57.804 hours/ns, 4.806 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.99 | 207.99 | 207.99 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021314 | 0.021314 | 0.021314 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.070266 | 0.070266 | 0.070266 | 0.0 | 0.03 Other | | 0.009169 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127706 ave 127706 max 127706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127706 Ave neighs/atom = 63.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.476591237005, Press = 1.9998734740279 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -23572.63 -23572.63 -23638.568 -23638.568 255.18781 255.18781 36539.27 36539.27 -298.27055 -298.27055 30000 -23569.991 -23569.991 -23635.631 -23635.631 254.03679 254.03679 36540.244 36540.244 -163.13202 -163.13202 Loop time of 200.75 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.764 hours/ns, 4.981 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.65 | 200.65 | 200.65 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02082 | 0.02082 | 0.02082 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.069259 | 0.069259 | 0.069259 | 0.0 | 0.03 Other | | 0.008889 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127736 ave 127736 max 127736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127736 Ave neighs/atom = 63.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.428155574264, Press = 2.39609489449026 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -23569.991 -23569.991 -23635.631 -23635.631 254.03679 254.03679 36540.244 36540.244 -163.13202 -163.13202 31000 -23570.883 -23570.883 -23637.302 -23637.302 257.04973 257.04973 36515.213 36515.213 876.14645 876.14645 Loop time of 206.58 on 1 procs for 1000 steps with 2000 atoms Performance: 0.418 ns/day, 57.383 hours/ns, 4.841 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.48 | 206.48 | 206.48 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021057 | 0.021057 | 0.021057 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069977 | 0.069977 | 0.069977 | 0.0 | 0.03 Other | | 0.008999 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127694 ave 127694 max 127694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127694 Ave neighs/atom = 63.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.440357952502, Press = 2.25187241173068 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -23570.883 -23570.883 -23637.302 -23637.302 257.04973 257.04973 36515.213 36515.213 876.14645 876.14645 32000 -23573.076 -23573.076 -23637.311 -23637.311 248.59533 248.59533 36491.486 36491.486 2257.0339 2257.0339 Loop time of 201.791 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.053 hours/ns, 4.956 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.69 | 201.69 | 201.69 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02095 | 0.02095 | 0.02095 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069213 | 0.069213 | 0.069213 | 0.0 | 0.03 Other | | 0.008888 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127738 ave 127738 max 127738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127738 Ave neighs/atom = 63.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.481100157307, Press = 2.27695340422408 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -23573.076 -23573.076 -23637.311 -23637.311 248.59533 248.59533 36491.486 36491.486 2257.0339 2257.0339 33000 -23569.459 -23569.459 -23635.91 -23635.91 257.17085 257.17085 36489.283 36489.283 2680.5403 2680.5403 Loop time of 204.631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.422 ns/day, 56.842 hours/ns, 4.887 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.53 | 204.53 | 204.53 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020993 | 0.020993 | 0.020993 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069513 | 0.069513 | 0.069513 | 0.0 | 0.03 Other | | 0.008961 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4111 ave 4111 max 4111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127754 ave 127754 max 127754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127754 Ave neighs/atom = 63.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.478607435228, Press = 2.40523136012405 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -23569.459 -23569.459 -23635.91 -23635.91 257.17085 257.17085 36489.283 36489.283 2680.5403 2680.5403 34000 -23570.033 -23570.033 -23634.329 -23634.329 248.83367 248.83367 36502.406 36502.406 1715.5419 1715.5419 Loop time of 205.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.421 ns/day, 57.008 hours/ns, 4.873 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.13 | 205.13 | 205.13 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020947 | 0.020947 | 0.020947 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069674 | 0.069674 | 0.069674 | 0.0 | 0.03 Other | | 0.009026 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127764 ave 127764 max 127764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127764 Ave neighs/atom = 63.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.484841223863, Press = 2.06100527001805 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -23570.033 -23570.033 -23634.329 -23634.329 248.83367 248.83367 36502.406 36502.406 1715.5419 1715.5419 35000 -23569.128 -23569.128 -23637.863 -23637.863 266.01137 266.01137 36509.993 36509.993 1408.327 1408.327 Loop time of 200.514 on 1 procs for 1000 steps with 2000 atoms Performance: 0.431 ns/day, 55.698 hours/ns, 4.987 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.41 | 200.41 | 200.41 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020955 | 0.020955 | 0.020955 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.069291 | 0.069291 | 0.069291 | 0.0 | 0.03 Other | | 0.00897 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127694 ave 127694 max 127694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127694 Ave neighs/atom = 63.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.471841892528, Press = 1.6057213853769 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -23569.128 -23569.128 -23637.863 -23637.863 266.01137 266.01137 36509.993 36509.993 1408.327 1408.327 36000 -23571.033 -23571.033 -23635.843 -23635.843 250.81982 250.81982 36510.006 36510.006 1408.9511 1408.9511 Loop time of 204.731 on 1 procs for 1000 steps with 2000 atoms Performance: 0.422 ns/day, 56.870 hours/ns, 4.884 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.63 | 204.63 | 204.63 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020928 | 0.020928 | 0.020928 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.06977 | 0.06977 | 0.06977 | 0.0 | 0.03 Other | | 0.009041 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127766 ave 127766 max 127766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127766 Ave neighs/atom = 63.883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.473775769733, Press = 1.79415797124965 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -23571.033 -23571.033 -23635.843 -23635.843 250.81982 250.81982 36510.006 36510.006 1408.9511 1408.9511 37000 -23573.579 -23573.579 -23638.524 -23638.524 251.34288 251.34288 36495.516 36495.516 2263.9113 2263.9113 Loop time of 197.504 on 1 procs for 1000 steps with 2000 atoms Performance: 0.437 ns/day, 54.862 hours/ns, 5.063 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.4 | 197.4 | 197.4 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021118 | 0.021118 | 0.021118 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.068848 | 0.068848 | 0.068848 | 0.0 | 0.03 Other | | 0.008844 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127666 ave 127666 max 127666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127666 Ave neighs/atom = 63.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.397776084437, Press = 1.42984449633273 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -23573.579 -23573.579 -23638.524 -23638.524 251.34288 251.34288 36495.516 36495.516 2263.9113 2263.9113 38000 -23569.385 -23569.385 -23636.166 -23636.166 258.44972 258.44972 36497.447 36497.447 2199.9376 2199.9376 Loop time of 203.116 on 1 procs for 1000 steps with 2000 atoms Performance: 0.425 ns/day, 56.421 hours/ns, 4.923 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.02 | 203.02 | 203.02 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020931 | 0.020931 | 0.020931 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.069525 | 0.069525 | 0.069525 | 0.0 | 0.03 Other | | 0.008973 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127748 ave 127748 max 127748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127748 Ave neighs/atom = 63.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.390478705291, Press = 1.27521493483925 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -23569.385 -23569.385 -23636.166 -23636.166 258.44972 258.44972 36497.447 36497.447 2199.9376 2199.9376 39000 -23574.549 -23574.549 -23636.055 -23636.055 238.032 238.032 36514.538 36514.538 1090.3047 1090.3047 Loop time of 200.272 on 1 procs for 1000 steps with 2000 atoms Performance: 0.431 ns/day, 55.631 hours/ns, 4.993 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.17 | 200.17 | 200.17 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020958 | 0.020958 | 0.020958 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.06982 | 0.06982 | 0.06982 | 0.0 | 0.03 Other | | 0.009165 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127684 ave 127684 max 127684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127684 Ave neighs/atom = 63.842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.374435334895, Press = 0.879245079715125 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -23574.549 -23574.549 -23636.055 -23636.055 238.032 238.032 36514.538 36514.538 1090.3047 1090.3047 40000 -23570.47 -23570.47 -23634.873 -23634.873 249.24862 249.24862 36502.571 36502.571 1818.9305 1818.9305 Loop time of 200.676 on 1 procs for 1000 steps with 2000 atoms Performance: 0.431 ns/day, 55.743 hours/ns, 4.983 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.58 | 200.58 | 200.58 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020894 | 0.020894 | 0.020894 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.069209 | 0.069209 | 0.069209 | 0.0 | 0.03 Other | | 0.008957 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127700 ave 127700 max 127700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127700 Ave neighs/atom = 63.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.328596209856, Press = 0.682634793974035 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -23570.47 -23570.47 -23634.873 -23634.873 249.24862 249.24862 36502.571 36502.571 1818.9305 1818.9305 41000 -23573.135 -23573.135 -23640.947 -23640.947 262.44099 262.44099 36483.545 36483.545 2754.3249 2754.3249 Loop time of 206.559 on 1 procs for 1000 steps with 2000 atoms Performance: 0.418 ns/day, 57.377 hours/ns, 4.841 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.46 | 206.46 | 206.46 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02126 | 0.02126 | 0.02126 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.070378 | 0.070378 | 0.070378 | 0.0 | 0.03 Other | | 0.009087 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127704 ave 127704 max 127704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127704 Ave neighs/atom = 63.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.260162299841, Press = -1.08318370563235 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -23573.135 -23573.135 -23640.947 -23640.947 262.44099 262.44099 36483.545 36483.545 2754.3249 2754.3249 42000 -23570.379 -23570.379 -23635.413 -23635.413 251.69007 251.69007 36526.952 36526.952 507.78675 507.78675 Loop time of 200.545 on 1 procs for 1000 steps with 2000 atoms Performance: 0.431 ns/day, 55.707 hours/ns, 4.986 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.45 | 200.45 | 200.45 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020854 | 0.020854 | 0.020854 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.069185 | 0.069185 | 0.069185 | 0.0 | 0.03 Other | | 0.009019 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127808 ave 127808 max 127808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127808 Ave neighs/atom = 63.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.239672132081, Press = -0.2331523944364 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -23570.379 -23570.379 -23635.413 -23635.413 251.69007 251.69007 36526.952 36526.952 507.78675 507.78675 43000 -23571.917 -23571.917 -23636.785 -23636.785 251.04289 251.04289 36508.032 36508.032 1480.5431 1480.5431 Loop time of 201.328 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.924 hours/ns, 4.967 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.23 | 201.23 | 201.23 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021071 | 0.021071 | 0.021071 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069423 | 0.069423 | 0.069423 | 0.0 | 0.03 Other | | 0.008909 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4107 ave 4107 max 4107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127740 ave 127740 max 127740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127740 Ave neighs/atom = 63.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.187362428024, Press = 0.498888040986829 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -23571.917 -23571.917 -23636.785 -23636.785 251.04289 251.04289 36508.032 36508.032 1480.5431 1480.5431 44000 -23569.348 -23569.348 -23635.226 -23635.226 254.95457 254.95457 36510.739 36510.739 1520.5357 1520.5357 Loop time of 200.809 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.780 hours/ns, 4.980 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.71 | 200.71 | 200.71 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020896 | 0.020896 | 0.020896 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.069286 | 0.069286 | 0.069286 | 0.0 | 0.03 Other | | 0.008899 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127756 ave 127756 max 127756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127756 Ave neighs/atom = 63.878 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.185568331559, Press = 1.14321391971943 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -23569.348 -23569.348 -23635.226 -23635.226 254.95457 254.95457 36510.739 36510.739 1520.5357 1520.5357 45000 -23570.802 -23570.802 -23638.013 -23638.013 260.11348 260.11348 36523.714 36523.714 501.45985 501.45985 Loop time of 202.643 on 1 procs for 1000 steps with 2000 atoms Performance: 0.426 ns/day, 56.290 hours/ns, 4.935 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.54 | 202.54 | 202.54 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020852 | 0.020852 | 0.020852 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.069257 | 0.069257 | 0.069257 | 0.0 | 0.03 Other | | 0.008898 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4111 ave 4111 max 4111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127768 ave 127768 max 127768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127768 Ave neighs/atom = 63.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.168999834091, Press = 0.460715779510218 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -23570.802 -23570.802 -23638.013 -23638.013 260.11348 260.11348 36523.714 36523.714 501.45985 501.45985 46000 -23570.823 -23570.823 -23637.436 -23637.436 257.80165 257.80165 36541.822 36541.822 -438.62611 -438.62611 Loop time of 204.91 on 1 procs for 1000 steps with 2000 atoms Performance: 0.422 ns/day, 56.919 hours/ns, 4.880 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.81 | 204.81 | 204.81 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021189 | 0.021189 | 0.021189 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069928 | 0.069928 | 0.069928 | 0.0 | 0.03 Other | | 0.008988 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127760 ave 127760 max 127760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127760 Ave neighs/atom = 63.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.192106603638, Press = 0.256737529281504 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -23570.823 -23570.823 -23637.436 -23637.436 257.80165 257.80165 36541.822 36541.822 -438.62611 -438.62611 47000 -23573.106 -23573.106 -23637.342 -23637.342 248.59674 248.59674 36552.35 36552.35 -1060.3707 -1060.3707 Loop time of 199.573 on 1 procs for 1000 steps with 2000 atoms Performance: 0.433 ns/day, 55.437 hours/ns, 5.011 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.47 | 199.47 | 199.47 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020924 | 0.020924 | 0.020924 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069317 | 0.069317 | 0.069317 | 0.0 | 0.03 Other | | 0.008997 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127742 ave 127742 max 127742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127742 Ave neighs/atom = 63.871 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.210306592051, Press = -0.540096036162012 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -23573.106 -23573.106 -23637.342 -23637.342 248.59674 248.59674 36552.35 36552.35 -1060.3707 -1060.3707 48000 -23571.599 -23571.599 -23636.132 -23636.132 249.75188 249.75188 36552.53 36552.53 -1015.6188 -1015.6188 Loop time of 204.021 on 1 procs for 1000 steps with 2000 atoms Performance: 0.423 ns/day, 56.673 hours/ns, 4.901 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.92 | 203.92 | 203.92 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021006 | 0.021006 | 0.021006 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.069524 | 0.069524 | 0.069524 | 0.0 | 0.03 Other | | 0.009005 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127742 ave 127742 max 127742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127742 Ave neighs/atom = 63.871 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.184372169443, Press = -0.360409358721763 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -23571.599 -23571.599 -23636.132 -23636.132 249.75188 249.75188 36552.53 36552.53 -1015.6188 -1015.6188 49000 -23574.623 -23574.623 -23638.39 -23638.39 246.78384 246.78384 36540.36 36540.36 -419.9946 -419.9946 Loop time of 197.241 on 1 procs for 1000 steps with 2000 atoms Performance: 0.438 ns/day, 54.789 hours/ns, 5.070 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.14 | 197.14 | 197.14 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020679 | 0.020679 | 0.020679 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068977 | 0.068977 | 0.068977 | 0.0 | 0.03 Other | | 0.008893 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127698 ave 127698 max 127698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127698 Ave neighs/atom = 63.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.182936109794, Press = 0.805155264078524 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -23574.623 -23574.623 -23638.39 -23638.39 246.78384 246.78384 36540.36 36540.36 -419.9946 -419.9946 50000 -23571.394 -23571.394 -23635.756 -23635.756 249.09049 249.09049 36538.829 36538.829 -262.70775 -262.70775 Loop time of 203.613 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.559 hours/ns, 4.911 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.51 | 203.51 | 203.51 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021001 | 0.021001 | 0.021001 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.069545 | 0.069545 | 0.069545 | 0.0 | 0.03 Other | | 0.008951 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127730 ave 127730 max 127730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127730 Ave neighs/atom = 63.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.127075360208, Press = 1.31802989270676 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -23571.394 -23571.394 -23635.756 -23635.756 249.09049 249.09049 36538.829 36538.829 -262.70775 -262.70775 51000 -23569.225 -23569.225 -23637.101 -23637.101 262.68581 262.68581 36526.994 36526.994 412.21765 412.21765 Loop time of 200.341 on 1 procs for 1000 steps with 2000 atoms Performance: 0.431 ns/day, 55.650 hours/ns, 4.991 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.24 | 200.24 | 200.24 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020821 | 0.020821 | 0.020821 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069304 | 0.069304 | 0.069304 | 0.0 | 0.03 Other | | 0.008767 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110 ave 4110 max 4110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127658 ave 127658 max 127658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127658 Ave neighs/atom = 63.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.095045502299, Press = 1.48953869908079 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -23569.225 -23569.225 -23637.101 -23637.101 262.68581 262.68581 36526.994 36526.994 412.21765 412.21765 52000 -23570.823 -23570.823 -23638.464 -23638.464 261.77696 261.77696 36512.037 36512.037 1026.5541 1026.5541 Loop time of 203.937 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.649 hours/ns, 4.903 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.84 | 203.84 | 203.84 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02101 | 0.02101 | 0.02101 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069574 | 0.069574 | 0.069574 | 0.0 | 0.03 Other | | 0.00894 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127748 ave 127748 max 127748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127748 Ave neighs/atom = 63.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.08218321153, Press = 1.33098691476004 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -23570.823 -23570.823 -23638.464 -23638.464 261.77696 261.77696 36512.037 36512.037 1026.5541 1026.5541 53000 -23573.169 -23573.169 -23638.151 -23638.151 251.48737 251.48737 36481.494 36481.494 2897.6412 2897.6412 Loop time of 203.279 on 1 procs for 1000 steps with 2000 atoms Performance: 0.425 ns/day, 56.467 hours/ns, 4.919 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.18 | 203.18 | 203.18 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020989 | 0.020989 | 0.020989 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069728 | 0.069728 | 0.069728 | 0.0 | 0.03 Other | | 0.009017 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127754 ave 127754 max 127754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127754 Ave neighs/atom = 63.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.102193465196, Press = 1.21371090294655 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -23573.169 -23573.169 -23638.151 -23638.151 251.48737 251.48737 36481.494 36481.494 2897.6412 2897.6412 54000 -23570.061 -23570.061 -23636.463 -23636.463 256.98245 256.98245 36492.495 36492.495 2362.8235 2362.8235 Loop time of 201.024 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.840 hours/ns, 4.975 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.92 | 200.92 | 200.92 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020978 | 0.020978 | 0.020978 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.069322 | 0.069322 | 0.069322 | 0.0 | 0.03 Other | | 0.008936 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127788 ave 127788 max 127788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127788 Ave neighs/atom = 63.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.097185664671, Press = 1.1467847811814 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -23570.061 -23570.061 -23636.463 -23636.463 256.98245 256.98245 36492.495 36492.495 2362.8235 2362.8235 55000 -23574.434 -23574.434 -23639.54 -23639.54 251.96796 251.96796 36512.72 36512.72 1188.6538 1188.6538 Loop time of 201.912 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.087 hours/ns, 4.953 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.81 | 201.81 | 201.81 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020901 | 0.020901 | 0.020901 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069519 | 0.069519 | 0.069519 | 0.0 | 0.03 Other | | 0.008894 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127730 ave 127730 max 127730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127730 Ave neighs/atom = 63.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.074135978949, Press = 1.59958253636653 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -23574.434 -23574.434 -23639.54 -23639.54 251.96796 251.96796 36512.72 36512.72 1188.6538 1188.6538 56000 -23570.799 -23570.799 -23637.021 -23637.021 256.28426 256.28426 36502.873 36502.873 1686.7847 1686.7847 Loop time of 196.847 on 1 procs for 1000 steps with 2000 atoms Performance: 0.439 ns/day, 54.680 hours/ns, 5.080 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.75 | 196.75 | 196.75 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020658 | 0.020658 | 0.020658 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.068625 | 0.068625 | 0.068625 | 0.0 | 0.03 Other | | 0.008826 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127744 ave 127744 max 127744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127744 Ave neighs/atom = 63.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.079721038598, Press = 1.23200799515571 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -23570.799 -23570.799 -23637.021 -23637.021 256.28426 256.28426 36502.873 36502.873 1686.7847 1686.7847 57000 -23572.897 -23572.897 -23638.613 -23638.613 254.32948 254.32948 36496.643 36496.643 1793.7431 1793.7431 Loop time of 198.874 on 1 procs for 1000 steps with 2000 atoms Performance: 0.434 ns/day, 55.243 hours/ns, 5.028 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.77 | 198.77 | 198.77 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021033 | 0.021033 | 0.021033 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069397 | 0.069397 | 0.069397 | 0.0 | 0.03 Other | | 0.008939 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127732 ave 127732 max 127732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127732 Ave neighs/atom = 63.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.064863113686, Press = 1.14416888659585 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -23572.897 -23572.897 -23638.613 -23638.613 254.32948 254.32948 36496.643 36496.643 1793.7431 1793.7431 58000 -23570.127 -23570.127 -23634.179 -23634.179 247.89011 247.89011 36510.254 36510.254 1333.7241 1333.7241 Loop time of 197.671 on 1 procs for 1000 steps with 2000 atoms Performance: 0.437 ns/day, 54.908 hours/ns, 5.059 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.57 | 197.57 | 197.57 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020642 | 0.020642 | 0.020642 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068755 | 0.068755 | 0.068755 | 0.0 | 0.03 Other | | 0.008863 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127764 ave 127764 max 127764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127764 Ave neighs/atom = 63.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.102202035921, Press = 0.663285436829132 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -23570.127 -23570.127 -23634.179 -23634.179 247.89011 247.89011 36510.254 36510.254 1333.7241 1333.7241 59000 -23571.63 -23571.63 -23636.599 -23636.599 251.43754 251.43754 36523.899 36523.899 561.41309 561.41309 Loop time of 199.562 on 1 procs for 1000 steps with 2000 atoms Performance: 0.433 ns/day, 55.434 hours/ns, 5.011 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.46 | 199.46 | 199.46 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020791 | 0.020791 | 0.020791 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068869 | 0.068869 | 0.068869 | 0.0 | 0.03 Other | | 0.008872 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127702 ave 127702 max 127702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127702 Ave neighs/atom = 63.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.124814807043, Press = 0.291825029367648 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -23571.63 -23571.63 -23636.599 -23636.599 251.43754 251.43754 36523.899 36523.899 561.41309 561.41309 60000 -23572.353 -23572.353 -23636.51 -23636.51 248.29232 248.29232 36552.18 36552.18 -1047.4892 -1047.4892 Loop time of 196.222 on 1 procs for 1000 steps with 2000 atoms Performance: 0.440 ns/day, 54.506 hours/ns, 5.096 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.12 | 196.12 | 196.12 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02071 | 0.02071 | 0.02071 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068611 | 0.068611 | 0.068611 | 0.0 | 0.03 Other | | 0.008773 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4111 ave 4111 max 4111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127694 ave 127694 max 127694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127694 Ave neighs/atom = 63.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.159321571875, Press = 0.43189833377101 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -23572.353 -23572.353 -23636.51 -23636.51 248.29232 248.29232 36552.18 36552.18 -1047.4892 -1047.4892 61000 -23568.795 -23568.795 -23633.752 -23633.752 251.39096 251.39096 36573.228 36573.228 -1857.8268 -1857.8268 Loop time of 200.243 on 1 procs for 1000 steps with 2000 atoms Performance: 0.431 ns/day, 55.623 hours/ns, 4.994 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.14 | 200.14 | 200.14 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020821 | 0.020821 | 0.020821 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.068971 | 0.068971 | 0.068971 | 0.0 | 0.03 Other | | 0.008932 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127732 ave 127732 max 127732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127732 Ave neighs/atom = 63.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153631920741, Press = 0.509737093960504 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -23568.795 -23568.795 -23633.752 -23633.752 251.39096 251.39096 36573.228 36573.228 -1857.8268 -1857.8268 62000 -23571.353 -23571.353 -23636.415 -23636.415 251.79646 251.79646 36554.699 36554.699 -1124.9523 -1124.9523 Loop time of 197.995 on 1 procs for 1000 steps with 2000 atoms Performance: 0.436 ns/day, 54.999 hours/ns, 5.051 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.9 | 197.9 | 197.9 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021135 | 0.021135 | 0.021135 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068859 | 0.068859 | 0.068859 | 0.0 | 0.03 Other | | 0.008904 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127688 ave 127688 max 127688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127688 Ave neighs/atom = 63.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.209821718592, Press = 0.785650459432154 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -23571.353 -23571.353 -23636.415 -23636.415 251.79646 251.79646 36554.699 36554.699 -1124.9523 -1124.9523 63000 -23569.622 -23569.622 -23635.958 -23635.958 256.72836 256.72836 36543.823 36543.823 -449.51933 -449.51933 Loop time of 197.49 on 1 procs for 1000 steps with 2000 atoms Performance: 0.437 ns/day, 54.858 hours/ns, 5.064 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.39 | 197.39 | 197.39 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02065 | 0.02065 | 0.02065 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.068839 | 0.068839 | 0.068839 | 0.0 | 0.03 Other | | 0.00888 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127712 ave 127712 max 127712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127712 Ave neighs/atom = 63.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.216484531772, Press = 0.727034553772492 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -23569.622 -23569.622 -23635.958 -23635.958 256.72836 256.72836 36543.823 36543.823 -449.51933 -449.51933 64000 -23572.88 -23572.88 -23636.718 -23636.718 247.05973 247.05973 36535.035 36535.035 -176.74615 -176.74615 Loop time of 194.757 on 1 procs for 1000 steps with 2000 atoms Performance: 0.444 ns/day, 54.099 hours/ns, 5.135 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.66 | 194.66 | 194.66 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02041 | 0.02041 | 0.02041 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.067992 | 0.067992 | 0.067992 | 0.0 | 0.03 Other | | 0.008743 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127674 ave 127674 max 127674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127674 Ave neighs/atom = 63.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.232768880695, Press = 0.918309011975502 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -23572.88 -23572.88 -23636.718 -23636.718 247.05973 247.05973 36535.035 36535.035 -176.74615 -176.74615 65000 -23570.805 -23570.805 -23636.117 -23636.117 252.76094 252.76094 36537.93 36537.93 -378.36183 -378.36183 Loop time of 196.606 on 1 procs for 1000 steps with 2000 atoms Performance: 0.439 ns/day, 54.613 hours/ns, 5.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.51 | 196.51 | 196.51 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020553 | 0.020553 | 0.020553 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068358 | 0.068358 | 0.068358 | 0.0 | 0.03 Other | | 0.008739 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127702 ave 127702 max 127702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127702 Ave neighs/atom = 63.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.230136415689, Press = 0.850772547192806 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -23570.805 -23570.805 -23636.117 -23636.117 252.76094 252.76094 36537.93 36537.93 -378.36183 -378.36183 66000 -23570.754 -23570.754 -23636.614 -23636.614 254.88616 254.88616 36567.603 36567.603 -1720.5581 -1720.5581 Loop time of 194.521 on 1 procs for 1000 steps with 2000 atoms Performance: 0.444 ns/day, 54.034 hours/ns, 5.141 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.42 | 194.42 | 194.42 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020452 | 0.020452 | 0.020452 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068094 | 0.068094 | 0.068094 | 0.0 | 0.04 Other | | 0.008804 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127746 ave 127746 max 127746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127746 Ave neighs/atom = 63.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.206143190122, Press = 1.14723748514841 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -23570.754 -23570.754 -23636.614 -23636.614 254.88616 254.88616 36567.603 36567.603 -1720.5581 -1720.5581 67000 -23569.765 -23569.765 -23636.963 -23636.963 260.06492 260.06492 36534.397 36534.397 30.745209 30.745209 Loop time of 194.111 on 1 procs for 1000 steps with 2000 atoms Performance: 0.445 ns/day, 53.920 hours/ns, 5.152 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.01 | 194.01 | 194.01 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020349 | 0.020349 | 0.020349 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.068286 | 0.068286 | 0.068286 | 0.0 | 0.04 Other | | 0.008698 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110 ave 4110 max 4110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127698 ave 127698 max 127698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127698 Ave neighs/atom = 63.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.245439202232, Press = 1.2438399520218 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -23569.765 -23569.765 -23636.963 -23636.963 260.06492 260.06492 36534.397 36534.397 30.745209 30.745209 68000 -23570.637 -23570.637 -23635.821 -23635.821 252.27011 252.27011 36513.257 36513.257 951.89404 951.89404 Loop time of 195.02 on 1 procs for 1000 steps with 2000 atoms Performance: 0.443 ns/day, 54.172 hours/ns, 5.128 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.92 | 194.92 | 194.92 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020404 | 0.020404 | 0.020404 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.068327 | 0.068327 | 0.068327 | 0.0 | 0.04 Other | | 0.008671 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127712 ave 127712 max 127712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127712 Ave neighs/atom = 63.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.248985198071, Press = 0.908732159750263 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -23570.637 -23570.637 -23635.821 -23635.821 252.27011 252.27011 36513.257 36513.257 951.89404 951.89404 69000 -23571.827 -23571.827 -23636.945 -23636.945 252.01423 252.01423 36511.679 36511.679 1116.3425 1116.3425 Loop time of 195.476 on 1 procs for 1000 steps with 2000 atoms Performance: 0.442 ns/day, 54.299 hours/ns, 5.116 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.38 | 195.38 | 195.38 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02053 | 0.02053 | 0.02053 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068327 | 0.068327 | 0.068327 | 0.0 | 0.03 Other | | 0.008762 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127718 ave 127718 max 127718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127718 Ave neighs/atom = 63.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.269855842433, Press = 0.44906128683117 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -23571.827 -23571.827 -23636.945 -23636.945 252.01423 252.01423 36511.679 36511.679 1116.3425 1116.3425 70000 -23571.325 -23571.325 -23636.328 -23636.328 251.56687 251.56687 36533.664 36533.664 58.784351 58.784351 Loop time of 194.121 on 1 procs for 1000 steps with 2000 atoms Performance: 0.445 ns/day, 53.923 hours/ns, 5.151 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.02 | 194.02 | 194.02 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020476 | 0.020476 | 0.020476 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068269 | 0.068269 | 0.068269 | 0.0 | 0.04 Other | | 0.008753 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127716 ave 127716 max 127716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127716 Ave neighs/atom = 63.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.419615856753, Press = -0.571614234224314 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -23563.328 -23563.328 -23633.893 -23633.893 273.0948 273.0948 36545.226 36545.226 -350.77624 -350.77624 71000 -23559.55 -23559.55 -23630.876 -23630.876 276.03813 276.03813 36575.853 36575.853 -1735.988 -1735.988 Loop time of 192.645 on 1 procs for 1000 steps with 2000 atoms Performance: 0.448 ns/day, 53.512 hours/ns, 5.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.55 | 192.55 | 192.55 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020221 | 0.020221 | 0.020221 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.068109 | 0.068109 | 0.068109 | 0.0 | 0.04 Other | | 0.008511 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127682 ave 127682 max 127682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127682 Ave neighs/atom = 63.841 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386600377882, Press = 0.563649077461662 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -23559.55 -23559.55 -23630.876 -23630.876 276.03813 276.03813 36575.853 36575.853 -1735.988 -1735.988 72000 -23565.409 -23565.409 -23634.593 -23634.593 267.75047 267.75047 36527.015 36527.015 662.60439 662.60439 Loop time of 192.575 on 1 procs for 1000 steps with 2000 atoms Performance: 0.449 ns/day, 53.493 hours/ns, 5.193 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.48 | 192.48 | 192.48 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020192 | 0.020192 | 0.020192 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.068342 | 0.068342 | 0.068342 | 0.0 | 0.04 Other | | 0.008514 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127664 ave 127664 max 127664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127664 Ave neighs/atom = 63.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.366192126265, Press = 0.313894423888489 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -23565.409 -23565.409 -23634.593 -23634.593 267.75047 267.75047 36527.015 36527.015 662.60439 662.60439 73000 -23560.281 -23560.281 -23631.067 -23631.067 273.94835 273.94835 36556.522 36556.522 -662.32844 -662.32844 Loop time of 192.707 on 1 procs for 1000 steps with 2000 atoms Performance: 0.448 ns/day, 53.530 hours/ns, 5.189 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.61 | 192.61 | 192.61 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020145 | 0.020145 | 0.020145 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.068073 | 0.068073 | 0.068073 | 0.0 | 0.04 Other | | 0.008448 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127710 ave 127710 max 127710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127710 Ave neighs/atom = 63.855 Neighbor list builds = 0 Dangerous builds = 0 36543.8288824115 LAMMPS calculation completed