LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5564776 3.5564776 3.5564776 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564776 35.564776 35.564776) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.031 seconds Initial system volume: 44984.2233911352 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 = 11 11 11 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) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58677.576 -58677.576 -58960 -58960 273.15 273.15 44984.223 44984.223 6706.0361 6706.0361 1000 -58370.61 -58370.61 -58651.75 -58651.75 271.9078 271.9078 45234.422 45234.422 3918.1428 3918.1428 Loop time of 316.398 on 1 procs for 1000 steps with 8000 atoms Performance: 0.273 ns/day, 87.888 hours/ns, 3.161 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 315.67 | 315.67 | 315.67 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1478 | 0.1478 | 0.1478 | 0.0 | 0.05 Output | 7.07e-05 | 7.07e-05 | 7.07e-05 | 0.0 | 0.00 Modify | 0.52383 | 0.52383 | 0.52383 | 0.0 | 0.17 Other | | 0.05621 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.90400e+06 ave 1.904e+06 max 1.904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1904000 Ave neighs/atom = 238.00000 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) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58370.61 -58370.61 -58651.75 -58651.75 271.9078 271.9078 45234.422 45234.422 3918.1428 3918.1428 2000 -58399.619 -58399.619 -58674.07 -58674.07 265.43859 265.43859 45241.704 45241.704 1539.1614 1539.1614 Loop time of 310.253 on 1 procs for 1000 steps with 8000 atoms Performance: 0.278 ns/day, 86.181 hours/ns, 3.223 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 309.63 | 309.63 | 309.63 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09555 | 0.09555 | 0.09555 | 0.0 | 0.03 Output | 5.94e-05 | 5.94e-05 | 5.94e-05 | 0.0 | 0.00 Modify | 0.49135 | 0.49135 | 0.49135 | 0.0 | 0.16 Other | | 0.03553 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94919e+06 ave 1.94919e+06 max 1.94919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1949186 Ave neighs/atom = 243.64825 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) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58399.619 -58399.619 -58674.07 -58674.07 265.43859 265.43859 45241.704 45241.704 1539.1614 1539.1614 3000 -58387.729 -58387.729 -58670.219 -58670.219 273.21444 273.21444 45257.739 45257.739 501.11744 501.11744 Loop time of 296.774 on 1 procs for 1000 steps with 8000 atoms Performance: 0.291 ns/day, 82.437 hours/ns, 3.370 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.24 | 296.24 | 296.24 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10262 | 0.10262 | 0.10262 | 0.0 | 0.03 Output | 5.85e-05 | 5.85e-05 | 5.85e-05 | 0.0 | 0.00 Modify | 0.39327 | 0.39327 | 0.39327 | 0.0 | 0.13 Other | | 0.03706 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94596e+06 ave 1.94596e+06 max 1.94596e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1945962 Ave neighs/atom = 243.24525 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) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58387.729 -58387.729 -58670.219 -58670.219 273.21444 273.21444 45257.739 45257.739 501.11744 501.11744 4000 -58390.042 -58390.042 -58675.104 -58675.104 275.70193 275.70193 45260.751 45260.751 -179.36772 -179.36772 Loop time of 280.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.308 ns/day, 77.886 hours/ns, 3.566 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.83 | 279.83 | 279.83 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081939 | 0.081939 | 0.081939 | 0.0 | 0.03 Output | 4.94e-05 | 4.94e-05 | 4.94e-05 | 0.0 | 0.00 Modify | 0.44027 | 0.44027 | 0.44027 | 0.0 | 0.16 Other | | 0.036 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94481e+06 ave 1.94481e+06 max 1.94481e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944808 Ave neighs/atom = 243.10100 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) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58390.042 -58390.042 -58675.104 -58675.104 275.70193 275.70193 45260.751 45260.751 -179.36772 -179.36772 5000 -58394.72 -58394.72 -58678.165 -58678.165 274.13733 274.13733 45262.87 45262.87 -569.62702 -569.62702 Loop time of 276.064 on 1 procs for 1000 steps with 8000 atoms Performance: 0.313 ns/day, 76.684 hours/ns, 3.622 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.48 | 275.48 | 275.48 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12028 | 0.12028 | 0.12028 | 0.0 | 0.04 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.42817 | 0.42817 | 0.42817 | 0.0 | 0.16 Other | | 0.0359 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94435e+06 ave 1.94435e+06 max 1.94435e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944352 Ave neighs/atom = 243.04400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.991602355002, Press = 685.163956856936 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58394.72 -58394.72 -58678.165 -58678.165 274.13733 274.13733 45262.87 45262.87 -569.62702 -569.62702 6000 -58385.656 -58385.656 -58673.399 -58673.399 278.29442 278.29442 45288.299 45288.299 -2617.5707 -2617.5707 Loop time of 273.277 on 1 procs for 1000 steps with 8000 atoms Performance: 0.316 ns/day, 75.910 hours/ns, 3.659 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.76 | 272.76 | 272.76 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082308 | 0.082308 | 0.082308 | 0.0 | 0.03 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.3805 | 0.3805 | 0.3805 | 0.0 | 0.14 Other | | 0.0554 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94448e+06 ave 1.94448e+06 max 1.94448e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944480 Ave neighs/atom = 243.06000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.844045039704, Press = 76.7216188221539 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58385.656 -58385.656 -58673.399 -58673.399 278.29442 278.29442 45288.299 45288.299 -2617.5707 -2617.5707 7000 -58395.997 -58395.997 -58677.24 -58677.24 272.00756 272.00756 45293.407 45293.407 -3488.7278 -3488.7278 Loop time of 270.891 on 1 procs for 1000 steps with 8000 atoms Performance: 0.319 ns/day, 75.247 hours/ns, 3.692 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.3 | 270.3 | 270.3 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18232 | 0.18232 | 0.18232 | 0.0 | 0.07 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.37025 | 0.37025 | 0.37025 | 0.0 | 0.14 Other | | 0.03538 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94246e+06 ave 1.94246e+06 max 1.94246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942458 Ave neighs/atom = 242.80725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.005754881758, Press = 26.2066657552547 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58395.997 -58395.997 -58677.24 -58677.24 272.00756 272.00756 45293.407 45293.407 -3488.7278 -3488.7278 8000 -58387.263 -58387.263 -58670.517 -58670.517 273.95356 273.95356 45281.574 45281.574 -1954.4301 -1954.4301 Loop time of 265.336 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.704 hours/ns, 3.769 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.73 | 264.73 | 264.73 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11019 | 0.11019 | 0.11019 | 0.0 | 0.04 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.46491 | 0.46491 | 0.46491 | 0.0 | 0.18 Other | | 0.0358 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94232e+06 ave 1.94232e+06 max 1.94232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942322 Ave neighs/atom = 242.79025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.117361944123, Press = 7.52662331396161 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58387.263 -58387.263 -58670.517 -58670.517 273.95356 273.95356 45281.574 45281.574 -1954.4301 -1954.4301 9000 -58392.054 -58392.054 -58673.665 -58673.665 272.36453 272.36453 45269.479 45269.479 -1015.7848 -1015.7848 Loop time of 257.712 on 1 procs for 1000 steps with 8000 atoms Performance: 0.335 ns/day, 71.587 hours/ns, 3.880 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.22 | 257.22 | 257.22 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095686 | 0.095686 | 0.095686 | 0.0 | 0.04 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.36385 | 0.36385 | 0.36385 | 0.0 | 0.14 Other | | 0.03556 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94322e+06 ave 1.94322e+06 max 1.94322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943218 Ave neighs/atom = 242.90225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.036382156908, Press = 3.33401608384154 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58392.054 -58392.054 -58673.665 -58673.665 272.36453 272.36453 45269.479 45269.479 -1015.7848 -1015.7848 10000 -58393.887 -58393.887 -58676.444 -58676.444 273.27855 273.27855 45267.024 45267.024 -961.18325 -961.18325 Loop time of 248.777 on 1 procs for 1000 steps with 8000 atoms Performance: 0.347 ns/day, 69.105 hours/ns, 4.020 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.23 | 248.23 | 248.23 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10388 | 0.10388 | 0.10388 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.38272 | 0.38272 | 0.38272 | 0.0 | 0.15 Other | | 0.05814 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94397e+06 ave 1.94397e+06 max 1.94397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943972 Ave neighs/atom = 242.99650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.126670186, Press = -0.272886633949138 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58393.887 -58393.887 -58676.444 -58676.444 273.27855 273.27855 45267.024 45267.024 -961.18325 -961.18325 11000 -58385.734 -58385.734 -58669.637 -58669.637 274.58054 274.58054 45266.257 45266.257 -320.36046 -320.36046 Loop time of 243.358 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.599 hours/ns, 4.109 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.82 | 242.82 | 242.82 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10226 | 0.10226 | 0.10226 | 0.0 | 0.04 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.38202 | 0.38202 | 0.38202 | 0.0 | 0.16 Other | | 0.05569 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94401e+06 ave 1.94401e+06 max 1.94401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944008 Ave neighs/atom = 243.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.109466917744, Press = -2.53247706671328 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58385.734 -58385.734 -58669.637 -58669.637 274.58054 274.58054 45266.257 45266.257 -320.36046 -320.36046 12000 -58392.596 -58392.596 -58674.27 -58674.27 272.425 272.425 45254.762 45254.762 456.24763 456.24763 Loop time of 242.151 on 1 procs for 1000 steps with 8000 atoms Performance: 0.357 ns/day, 67.264 hours/ns, 4.130 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.67 | 241.67 | 241.67 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10242 | 0.10242 | 0.10242 | 0.0 | 0.04 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.33937 | 0.33937 | 0.33937 | 0.0 | 0.14 Other | | 0.03616 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94445e+06 ave 1.94445e+06 max 1.94445e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944446 Ave neighs/atom = 243.05575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.239327283043, Press = -3.89508267622062 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58392.596 -58392.596 -58674.27 -58674.27 272.425 272.425 45254.762 45254.762 456.24763 456.24763 13000 -58390.22 -58390.22 -58676.379 -58676.379 276.76295 276.76295 45245.427 45245.427 1307.8595 1307.8595 Loop time of 245.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.352 ns/day, 68.156 hours/ns, 4.076 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.87 | 244.87 | 244.87 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082788 | 0.082788 | 0.082788 | 0.0 | 0.03 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.35464 | 0.35464 | 0.35464 | 0.0 | 0.14 Other | | 0.05602 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94513e+06 ave 1.94513e+06 max 1.94513e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1945134 Ave neighs/atom = 243.14175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.330290173556, Press = -4.23162057320709 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58390.22 -58390.22 -58676.379 -58676.379 276.76295 276.76295 45245.427 45245.427 1307.8595 1307.8595 14000 -58392.618 -58392.618 -58674.302 -58674.302 272.43489 272.43489 45235.457 45235.457 2300.484 2300.484 Loop time of 248.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.348 ns/day, 68.964 hours/ns, 4.028 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.74 | 247.74 | 247.74 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10212 | 0.10212 | 0.10212 | 0.0 | 0.04 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.37229 | 0.37229 | 0.37229 | 0.0 | 0.15 Other | | 0.0557 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94553e+06 ave 1.94553e+06 max 1.94553e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1945526 Ave neighs/atom = 243.19075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.298540829629, Press = -1.89822181862875 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58392.618 -58392.618 -58674.302 -58674.302 272.43489 272.43489 45235.457 45235.457 2300.484 2300.484 15000 -58389.033 -58389.033 -58669.607 -58669.607 271.36097 271.36097 45230.422 45230.422 3002.8321 3002.8321 Loop time of 249.169 on 1 procs for 1000 steps with 8000 atoms Performance: 0.347 ns/day, 69.214 hours/ns, 4.013 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.64 | 248.64 | 248.64 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10246 | 0.10246 | 0.10246 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.37107 | 0.37107 | 0.37107 | 0.0 | 0.15 Other | | 0.05573 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94653e+06 ave 1.94653e+06 max 1.94653e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1946526 Ave neighs/atom = 243.31575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.305746049365, Press = 1.26820011279104 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58389.033 -58389.033 -58669.607 -58669.607 271.36097 271.36097 45230.422 45230.422 3002.8321 3002.8321 16000 -58397.972 -58397.972 -58677.19 -58677.19 270.04933 270.04933 45227.366 45227.366 2818.1835 2818.1835 Loop time of 248.468 on 1 procs for 1000 steps with 8000 atoms Performance: 0.348 ns/day, 69.019 hours/ns, 4.025 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.84 | 247.84 | 247.84 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093207 | 0.093207 | 0.093207 | 0.0 | 0.04 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.47859 | 0.47859 | 0.47859 | 0.0 | 0.19 Other | | 0.05557 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94745e+06 ave 1.94745e+06 max 1.94745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1947454 Ave neighs/atom = 243.43175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197559636801, Press = 3.27919758865466 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58397.972 -58397.972 -58677.19 -58677.19 270.04933 270.04933 45227.366 45227.366 2818.1835 2818.1835 17000 -58392.843 -58392.843 -58672.095 -58672.095 270.08187 270.08187 45236.804 45236.804 2213.4305 2213.4305 Loop time of 255.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.339 ns/day, 70.839 hours/ns, 3.921 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.55 | 254.55 | 254.55 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082342 | 0.082342 | 0.082342 | 0.0 | 0.03 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.35086 | 0.35086 | 0.35086 | 0.0 | 0.14 Other | | 0.03558 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94683e+06 ave 1.94683e+06 max 1.94683e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1946830 Ave neighs/atom = 243.35375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19349851051, Press = 4.62631150703665 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58392.843 -58392.843 -58672.095 -58672.095 270.08187 270.08187 45236.804 45236.804 2213.4305 2213.4305 18000 -58386.96 -58386.96 -58672.548 -58672.548 276.2107 276.2107 45247.762 45247.762 1310.8694 1310.8694 Loop time of 255.161 on 1 procs for 1000 steps with 8000 atoms Performance: 0.339 ns/day, 70.878 hours/ns, 3.919 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.62 | 254.62 | 254.62 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082349 | 0.082349 | 0.082349 | 0.0 | 0.03 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.41918 | 0.41918 | 0.41918 | 0.0 | 0.16 Other | | 0.0358 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94702e+06 ave 1.94702e+06 max 1.94702e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1947022 Ave neighs/atom = 243.37775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.211308130794, Press = 5.61820178541036 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58386.96 -58386.96 -58672.548 -58672.548 276.2107 276.2107 45247.762 45247.762 1310.8694 1310.8694 19000 -58391.469 -58391.469 -58677.283 -58677.283 276.4285 276.4285 45254.071 45254.071 379.24794 379.24794 Loop time of 253.862 on 1 procs for 1000 steps with 8000 atoms Performance: 0.340 ns/day, 70.517 hours/ns, 3.939 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.39 | 253.39 | 253.39 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082274 | 0.082274 | 0.082274 | 0.0 | 0.03 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.3507 | 0.3507 | 0.3507 | 0.0 | 0.14 Other | | 0.0355 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94559e+06 ave 1.94559e+06 max 1.94559e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1945592 Ave neighs/atom = 243.19900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.257216109516, Press = 5.77412137108497 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58391.469 -58391.469 -58677.283 -58677.283 276.4285 276.4285 45254.071 45254.071 379.24794 379.24794 20000 -58388.772 -58388.772 -58677.467 -58677.467 279.21452 279.21452 45266.893 45266.893 -855.80794 -855.80794 Loop time of 253.451 on 1 procs for 1000 steps with 8000 atoms Performance: 0.341 ns/day, 70.403 hours/ns, 3.946 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.98 | 252.98 | 252.98 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08385 | 0.08385 | 0.08385 | 0.0 | 0.03 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.35621 | 0.35621 | 0.35621 | 0.0 | 0.14 Other | | 0.03563 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94489e+06 ave 1.94489e+06 max 1.94489e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944894 Ave neighs/atom = 243.11175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187285979233, Press = 6.28508747612449 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58388.772 -58388.772 -58677.467 -58677.467 279.21452 279.21452 45266.893 45266.893 -855.80794 -855.80794 21000 -58395.139 -58395.139 -58674.698 -58674.698 270.37922 270.37922 45276.229 45276.229 -1741.063 -1741.063 Loop time of 260.125 on 1 procs for 1000 steps with 8000 atoms Performance: 0.332 ns/day, 72.257 hours/ns, 3.844 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.52 | 259.52 | 259.52 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12372 | 0.12372 | 0.12372 | 0.0 | 0.05 Output | 6.16e-05 | 6.16e-05 | 6.16e-05 | 0.0 | 0.00 Modify | 0.41068 | 0.41068 | 0.41068 | 0.0 | 0.16 Other | | 0.07583 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94350e+06 ave 1.9435e+06 max 1.9435e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943498 Ave neighs/atom = 242.93725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.139942043879, Press = 5.05290626785492 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58395.139 -58395.139 -58674.698 -58674.698 270.37922 270.37922 45276.229 45276.229 -1741.063 -1741.063 22000 -58386.695 -58386.695 -58669.348 -58669.348 273.37128 273.37128 45280.549 45280.549 -1801.1075 -1801.1075 Loop time of 234.251 on 1 procs for 1000 steps with 8000 atoms Performance: 0.369 ns/day, 65.070 hours/ns, 4.269 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.77 | 233.77 | 233.77 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10199 | 0.10199 | 0.10199 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.3365 | 0.3365 | 0.3365 | 0.0 | 0.14 Other | | 0.04566 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94326e+06 ave 1.94326e+06 max 1.94326e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943260 Ave neighs/atom = 242.90750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.141566425462, Press = 2.84688816252779 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58386.695 -58386.695 -58669.348 -58669.348 273.37128 273.37128 45280.549 45280.549 -1801.1075 -1801.1075 23000 -58392.762 -58392.762 -58674.852 -58674.852 272.82686 272.82686 45270.211 45270.211 -1149.4628 -1149.4628 Loop time of 237.558 on 1 procs for 1000 steps with 8000 atoms Performance: 0.364 ns/day, 65.988 hours/ns, 4.210 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.07 | 237.07 | 237.07 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081753 | 0.081753 | 0.081753 | 0.0 | 0.03 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.37172 | 0.37172 | 0.37172 | 0.0 | 0.16 Other | | 0.03545 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94356e+06 ave 1.94356e+06 max 1.94356e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943558 Ave neighs/atom = 242.94475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.183225527931, Press = 1.49638604863053 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58392.762 -58392.762 -58674.852 -58674.852 272.82686 272.82686 45270.211 45270.211 -1149.4628 -1149.4628 24000 -58391.217 -58391.217 -58677.154 -58677.154 276.54794 276.54794 45267.708 45267.708 -879.75019 -879.75019 Loop time of 236.161 on 1 procs for 1000 steps with 8000 atoms Performance: 0.366 ns/day, 65.600 hours/ns, 4.234 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.68 | 235.68 | 235.68 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081786 | 0.081786 | 0.081786 | 0.0 | 0.03 Output | 5.25e-05 | 5.25e-05 | 5.25e-05 | 0.0 | 0.00 Modify | 0.34536 | 0.34536 | 0.34536 | 0.0 | 0.15 Other | | 0.05506 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94325e+06 ave 1.94325e+06 max 1.94325e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943250 Ave neighs/atom = 242.90625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.184567633783, Press = 1.25415885873892 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58391.217 -58391.217 -58677.154 -58677.154 276.54794 276.54794 45267.708 45267.708 -879.75019 -879.75019 25000 -58391.133 -58391.133 -58674.85 -58674.85 274.40082 274.40082 45267.276 45267.276 -760.36642 -760.36642 Loop time of 230.365 on 1 procs for 1000 steps with 8000 atoms Performance: 0.375 ns/day, 63.990 hours/ns, 4.341 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.85 | 229.85 | 229.85 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082236 | 0.082236 | 0.082236 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.39533 | 0.39533 | 0.39533 | 0.0 | 0.17 Other | | 0.0356 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94376e+06 ave 1.94376e+06 max 1.94376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943764 Ave neighs/atom = 242.97050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.163864969433, Press = 1.01440164127899 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58391.133 -58391.133 -58674.85 -58674.85 274.40082 274.40082 45267.276 45267.276 -760.36642 -760.36642 26000 -58390.058 -58390.058 -58670.948 -58670.948 271.66639 271.66639 45266.266 45266.266 -432.30895 -432.30895 Loop time of 234.504 on 1 procs for 1000 steps with 8000 atoms Performance: 0.368 ns/day, 65.140 hours/ns, 4.264 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.01 | 234.01 | 234.01 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082176 | 0.082176 | 0.082176 | 0.0 | 0.04 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.35741 | 0.35741 | 0.35741 | 0.0 | 0.15 Other | | 0.05629 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94417e+06 ave 1.94417e+06 max 1.94417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944172 Ave neighs/atom = 243.02150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.138719644217, Press = 0.590608429403993 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58390.058 -58390.058 -58670.948 -58670.948 271.66639 271.66639 45266.266 45266.266 -432.30895 -432.30895 27000 -58386.755 -58386.755 -58670.505 -58670.505 274.43272 274.43272 45266.241 45266.241 -407.23883 -407.23883 Loop time of 235.984 on 1 procs for 1000 steps with 8000 atoms Performance: 0.366 ns/day, 65.551 hours/ns, 4.238 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.53 | 235.53 | 235.53 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087476 | 0.087476 | 0.087476 | 0.0 | 0.04 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.33179 | 0.33179 | 0.33179 | 0.0 | 0.14 Other | | 0.03583 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94417e+06 ave 1.94417e+06 max 1.94417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944172 Ave neighs/atom = 243.02150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.097567850095, Press = -0.310992649466903 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58386.755 -58386.755 -58670.505 -58670.505 274.43272 274.43272 45266.241 45266.241 -407.23883 -407.23883 28000 -58390.62 -58390.62 -58677.052 -58677.052 277.02701 277.02701 45255.201 45255.201 262.42914 262.42914 Loop time of 217.375 on 1 procs for 1000 steps with 8000 atoms Performance: 0.397 ns/day, 60.382 hours/ns, 4.600 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.91 | 216.91 | 216.91 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10168 | 0.10168 | 0.10168 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.31046 | 0.31046 | 0.31046 | 0.0 | 0.14 Other | | 0.05531 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94456e+06 ave 1.94456e+06 max 1.94456e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944562 Ave neighs/atom = 243.07025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.126627395353, Press = -1.75651856883425 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58390.62 -58390.62 -58677.052 -58677.052 277.02701 277.02701 45255.201 45255.201 262.42914 262.42914 29000 -58389.912 -58389.912 -58675.775 -58675.775 276.47625 276.47625 45240.157 45240.157 1777.4951 1777.4951 Loop time of 213.813 on 1 procs for 1000 steps with 8000 atoms Performance: 0.404 ns/day, 59.393 hours/ns, 4.677 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.39 | 213.39 | 213.39 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081407 | 0.081407 | 0.081407 | 0.0 | 0.04 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.31014 | 0.31014 | 0.31014 | 0.0 | 0.15 Other | | 0.03525 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94461e+06 ave 1.94461e+06 max 1.94461e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944614 Ave neighs/atom = 243.07675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.137198531413, Press = -1.6716344840766 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58389.912 -58389.912 -58675.775 -58675.775 276.47625 276.47625 45240.157 45240.157 1777.4951 1777.4951 30000 -58388.08 -58388.08 -58669.829 -58669.829 272.49767 272.49767 45237.492 45237.492 2330.6539 2330.6539 Loop time of 212.907 on 1 procs for 1000 steps with 8000 atoms Performance: 0.406 ns/day, 59.141 hours/ns, 4.697 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.48 | 212.48 | 212.48 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081214 | 0.081214 | 0.081214 | 0.0 | 0.04 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.30926 | 0.30926 | 0.30926 | 0.0 | 0.15 Other | | 0.03517 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94599e+06 ave 1.94599e+06 max 1.94599e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1945988 Ave neighs/atom = 243.24850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.17495138587, Press = -0.634436586568018 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58388.08 -58388.08 -58669.829 -58669.829 272.49767 272.49767 45237.492 45237.492 2330.6539 2330.6539 31000 -58394.036 -58394.036 -58675.581 -58675.581 272.29921 272.29921 45245.588 45245.588 1225.0821 1225.0821 Loop time of 212.134 on 1 procs for 1000 steps with 8000 atoms Performance: 0.407 ns/day, 58.926 hours/ns, 4.714 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.67 | 211.67 | 211.67 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10461 | 0.10461 | 0.10461 | 0.0 | 0.05 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.32305 | 0.32305 | 0.32305 | 0.0 | 0.15 Other | | 0.0354 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94688e+06 ave 1.94688e+06 max 1.94688e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1946884 Ave neighs/atom = 243.36050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185315628139, Press = 0.7470051205714 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58394.036 -58394.036 -58675.581 -58675.581 272.29921 272.29921 45245.588 45245.588 1225.0821 1225.0821 32000 -58390.278 -58390.278 -58676.628 -58676.628 276.94708 276.94708 45253.158 45253.158 497.19464 497.19464 Loop time of 200.571 on 1 procs for 1000 steps with 8000 atoms Performance: 0.431 ns/day, 55.714 hours/ns, 4.986 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.15 | 200.15 | 200.15 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080323 | 0.080323 | 0.080323 | 0.0 | 0.04 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.30782 | 0.30782 | 0.30782 | 0.0 | 0.15 Other | | 0.03514 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94583e+06 ave 1.94583e+06 max 1.94583e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1945828 Ave neighs/atom = 243.22850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186278317336, Press = 0.869679496234844 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58390.278 -58390.278 -58676.628 -58676.628 276.94708 276.94708 45253.158 45253.158 497.19464 497.19464 33000 -58395.42 -58395.42 -58679.077 -58679.077 274.34299 274.34299 45251.312 45251.312 434.31499 434.31499 Loop time of 203.604 on 1 procs for 1000 steps with 8000 atoms Performance: 0.424 ns/day, 56.557 hours/ns, 4.912 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.18 | 203.18 | 203.18 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080575 | 0.080575 | 0.080575 | 0.0 | 0.04 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.30876 | 0.30876 | 0.30876 | 0.0 | 0.15 Other | | 0.03532 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94433e+06 ave 1.94433e+06 max 1.94433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944334 Ave neighs/atom = 243.04175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189180722605, Press = 1.15474743356789 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58395.42 -58395.42 -58679.077 -58679.077 274.34299 274.34299 45251.312 45251.312 434.31499 434.31499 34000 -58390.496 -58390.496 -58674.76 -58674.76 274.92984 274.92984 45254.467 45254.467 494.08669 494.08669 Loop time of 201.927 on 1 procs for 1000 steps with 8000 atoms Performance: 0.428 ns/day, 56.091 hours/ns, 4.952 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.5 | 201.5 | 201.5 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08106 | 0.08106 | 0.08106 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.30833 | 0.30833 | 0.30833 | 0.0 | 0.15 Other | | 0.03523 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94457e+06 ave 1.94457e+06 max 1.94457e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944566 Ave neighs/atom = 243.07075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.1676802233, Press = 1.43638921340985 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58390.496 -58390.496 -58674.76 -58674.76 274.92984 274.92984 45254.467 45254.467 494.08669 494.08669 35000 -58389.923 -58389.923 -58673.834 -58673.834 274.58824 274.58824 45257.923 45257.923 167.18382 167.18382 Loop time of 202.043 on 1 procs for 1000 steps with 8000 atoms Performance: 0.428 ns/day, 56.123 hours/ns, 4.949 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.62 | 201.62 | 201.62 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081364 | 0.081364 | 0.081364 | 0.0 | 0.04 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.30906 | 0.30906 | 0.30906 | 0.0 | 0.15 Other | | 0.03523 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94526e+06 ave 1.94526e+06 max 1.94526e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1945264 Ave neighs/atom = 243.15800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.159378592182, Press = 1.76613936233336 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58389.923 -58389.923 -58673.834 -58673.834 274.58824 274.58824 45257.923 45257.923 167.18382 167.18382 36000 -58392.374 -58392.374 -58673.383 -58673.383 271.78188 271.78188 45265.674 45265.674 -585.31412 -585.31412 Loop time of 202.261 on 1 procs for 1000 steps with 8000 atoms Performance: 0.427 ns/day, 56.184 hours/ns, 4.944 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.83 | 201.83 | 201.83 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081018 | 0.081018 | 0.081018 | 0.0 | 0.04 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.31012 | 0.31012 | 0.31012 | 0.0 | 0.15 Other | | 0.03525 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94475e+06 ave 1.94475e+06 max 1.94475e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944754 Ave neighs/atom = 243.09425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.119571929493, Press = 2.20162980510602 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58392.374 -58392.374 -58673.383 -58673.383 271.78188 271.78188 45265.674 45265.674 -585.31412 -585.31412 37000 -58395.466 -58395.466 -58675.914 -58675.914 271.23875 271.23875 45275.491 45275.491 -1729.8473 -1729.8473 Loop time of 200.816 on 1 procs for 1000 steps with 8000 atoms Performance: 0.430 ns/day, 55.782 hours/ns, 4.980 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.39 | 200.39 | 200.39 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081467 | 0.081467 | 0.081467 | 0.0 | 0.04 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.30705 | 0.30705 | 0.30705 | 0.0 | 0.15 Other | | 0.03492 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94437e+06 ave 1.94437e+06 max 1.94437e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944374 Ave neighs/atom = 243.04675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.109021889811, Press = 2.11862000596654 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58395.466 -58395.466 -58675.914 -58675.914 271.23875 271.23875 45275.491 45275.491 -1729.8473 -1729.8473 38000 -58390.614 -58390.614 -58671.891 -58671.891 272.04019 272.04019 45288.809 45288.809 -2752.1552 -2752.1552 Loop time of 202.236 on 1 procs for 1000 steps with 8000 atoms Performance: 0.427 ns/day, 56.177 hours/ns, 4.945 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.81 | 201.81 | 201.81 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080561 | 0.080561 | 0.080561 | 0.0 | 0.04 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.30726 | 0.30726 | 0.30726 | 0.0 | 0.15 Other | | 0.03489 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94374e+06 ave 1.94374e+06 max 1.94374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943742 Ave neighs/atom = 242.96775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.110618556474, Press = 1.5274217006628 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58390.614 -58390.614 -58671.891 -58671.891 272.04019 272.04019 45288.809 45288.809 -2752.1552 -2752.1552 39000 -58393.557 -58393.557 -58674.169 -58674.169 271.39762 271.39762 45285.851 45285.851 -2666.3165 -2666.3165 Loop time of 199.101 on 1 procs for 1000 steps with 8000 atoms Performance: 0.434 ns/day, 55.306 hours/ns, 5.023 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.68 | 198.68 | 198.68 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080481 | 0.080481 | 0.080481 | 0.0 | 0.04 Output | 5.8e-05 | 5.8e-05 | 5.8e-05 | 0.0 | 0.00 Modify | 0.30564 | 0.30564 | 0.30564 | 0.0 | 0.15 Other | | 0.0347 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94261e+06 ave 1.94261e+06 max 1.94261e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942606 Ave neighs/atom = 242.82575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.081117122892, Press = 0.731889514218653 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58393.557 -58393.557 -58674.169 -58674.169 271.39762 271.39762 45285.851 45285.851 -2666.3165 -2666.3165 40000 -58391.58 -58391.58 -58674.025 -58674.025 273.17032 273.17032 45268.253 45268.253 -908.05856 -908.05856 Loop time of 200.787 on 1 procs for 1000 steps with 8000 atoms Performance: 0.430 ns/day, 55.774 hours/ns, 4.980 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.36 | 200.36 | 200.36 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080632 | 0.080632 | 0.080632 | 0.0 | 0.04 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.30661 | 0.30661 | 0.30661 | 0.0 | 0.15 Other | | 0.03499 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94251e+06 ave 1.94251e+06 max 1.94251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942506 Ave neighs/atom = 242.81325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.081354931097, Press = 0.380045763200628 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58391.58 -58391.58 -58674.025 -58674.025 273.17032 273.17032 45268.253 45268.253 -908.05856 -908.05856 41000 -58393.318 -58393.318 -58675.485 -58675.485 272.90144 272.90144 45263.291 45263.291 -501.65099 -501.65099 Loop time of 200.776 on 1 procs for 1000 steps with 8000 atoms Performance: 0.430 ns/day, 55.771 hours/ns, 4.981 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.35 | 200.35 | 200.35 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081709 | 0.081709 | 0.081709 | 0.0 | 0.04 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.30826 | 0.30826 | 0.30826 | 0.0 | 0.15 Other | | 0.03518 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94420e+06 ave 1.9442e+06 max 1.9442e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944196 Ave neighs/atom = 243.02450 Neighbor list builds = 0 Dangerous builds = 0 erous builds = 0 flag: Temp = 253.320430009394, Press = 0.212856890994375 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58425.946 -58425.946 -58692.794 -58692.794 258.08528 258.08528 45247.293 45247.293 -471.99074 -471.99074 42000 -58432.35 -58432.35 -58691.717 -58691.717 250.8498 250.8498 45230.833 45230.833 943.63614 943.63614 Loop time of 199.175 on 1 procs for 1000 steps with 8000 atoms Performance: 0.434 ns/day, 55.326 hours/ns, 5.021 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.75 | 198.75 | 198.75 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081334 | 0.081334 | 0.081334 | 0.0 | 0.04 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.31112 | 0.31112 | 0.31112 | 0.0 | 0.16 Other | | 0.03444 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94324e+06 ave 1.94324e+06 max 1.94324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943236 Ave neighs/atom = 242.90450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.330520931702, Press = 0.771015165170587 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58432.35 -58432.35 -58691.717 -58691.717 250.8498 250.8498 45230.833 45230.833 943.63614 943.63614 43000 -58437.945 -58437.945 -58696.699 -58696.699 250.25652 250.25652 45240.664 45240.664 -376.40862 -376.40862 Loop time of 193.001 on 1 procs for 1000 steps with 8000 atoms Performance: 0.448 ns/day, 53.611 hours/ns, 5.181 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.59 | 192.59 | 192.59 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081308 | 0.081308 | 0.081308 | 0.0 | 0.04 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.29903 | 0.29903 | 0.29903 | 0.0 | 0.15 Other | | 0.03343 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94486e+06 ave 1.94486e+06 max 1.94486e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944860 Ave neighs/atom = 243.10750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.338833454405, Press = 1.13126303771144 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58437.945 -58437.945 -58696.699 -58696.699 250.25652 250.25652 45240.664 45240.664 -376.40862 -376.40862 44000 -58432.091 -58432.091 -58696.649 -58696.649 255.87096 255.87096 45250.448 45250.448 -1162.4844 -1162.4844 Loop time of 191.333 on 1 procs for 1000 steps with 8000 atoms Performance: 0.452 ns/day, 53.148 hours/ns, 5.226 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.92 | 190.92 | 190.92 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079139 | 0.079139 | 0.079139 | 0.0 | 0.04 Output | 5.73e-05 | 5.73e-05 | 5.73e-05 | 0.0 | 0.00 Modify | 0.29728 | 0.29728 | 0.29728 | 0.0 | 0.16 Other | | 0.03336 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94343e+06 ave 1.94343e+06 max 1.94343e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943426 Ave neighs/atom = 242.92825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.323280395013, Press = -0.303958456793706 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58432.091 -58432.091 -58696.649 -58696.649 255.87096 255.87096 45250.448 45250.448 -1162.4844 -1162.4844 45000 -58434.233 -58434.233 -58694.995 -58694.995 252.19966 252.19966 45200.603 45200.603 3727.8853 3727.8853 Loop time of 192.876 on 1 procs for 1000 steps with 8000 atoms Performance: 0.448 ns/day, 53.577 hours/ns, 5.185 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.46 | 192.46 | 192.46 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079597 | 0.079597 | 0.079597 | 0.0 | 0.04 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.29906 | 0.29906 | 0.29906 | 0.0 | 0.16 Other | | 0.03357 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94250e+06 ave 1.9425e+06 max 1.9425e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942504 Ave neighs/atom = 242.81300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.287263046554, Press = 0.674861239172576 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58434.233 -58434.233 -58694.995 -58694.995 252.19966 252.19966 45200.603 45200.603 3727.8853 3727.8853 46000 -58435.293 -58435.293 -58697.163 -58697.163 253.27024 253.27024 45253.731 45253.731 -1549.6187 -1549.6187 Loop time of 192.205 on 1 procs for 1000 steps with 8000 atoms Performance: 0.450 ns/day, 53.390 hours/ns, 5.203 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.79 | 191.79 | 191.79 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079115 | 0.079115 | 0.079115 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.29908 | 0.29908 | 0.29908 | 0.0 | 0.16 Other | | 0.03353 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94654e+06 ave 1.94654e+06 max 1.94654e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1946544 Ave neighs/atom = 243.31800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.272597705231, Press = 2.23074138992169 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58435.293 -58435.293 -58697.163 -58697.163 253.27024 253.27024 45253.731 45253.731 -1549.6187 -1549.6187 47000 -58431.205 -58431.205 -58692.674 -58692.674 252.88303 252.88303 45252.835 45252.835 -1162.9314 -1162.9314 Loop time of 192.449 on 1 procs for 1000 steps with 8000 atoms Performance: 0.449 ns/day, 53.458 hours/ns, 5.196 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.03 | 192.03 | 192.03 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079651 | 0.079651 | 0.079651 | 0.0 | 0.04 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.30215 | 0.30215 | 0.30215 | 0.0 | 0.16 Other | | 0.03355 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94203e+06 ave 1.94203e+06 max 1.94203e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942030 Ave neighs/atom = 242.75375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.272411242938, Press = -0.429048543060861 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58431.205 -58431.205 -58692.674 -58692.674 252.88303 252.88303 45252.835 45252.835 -1162.9314 -1162.9314 48000 -58433.764 -58433.764 -58694.529 -58694.529 252.20256 252.20256 45227.123 45227.123 1177.6183 1177.6183 Loop time of 192.153 on 1 procs for 1000 steps with 8000 atoms Performance: 0.450 ns/day, 53.376 hours/ns, 5.204 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.74 | 191.74 | 191.74 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079531 | 0.079531 | 0.079531 | 0.0 | 0.04 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.29825 | 0.29825 | 0.29825 | 0.0 | 0.16 Other | | 0.03337 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94252e+06 ave 1.94252e+06 max 1.94252e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942522 Ave neighs/atom = 242.81525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.284189981937, Press = 0.758417977287689 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58433.764 -58433.764 -58694.529 -58694.529 252.20256 252.20256 45227.123 45227.123 1177.6183 1177.6183 49000 -58431.489 -58431.489 -58692.01 -58692.01 251.96576 251.96576 45245.666 45245.666 -475.61441 -475.61441 Loop time of 191.625 on 1 procs for 1000 steps with 8000 atoms Performance: 0.451 ns/day, 53.229 hours/ns, 5.219 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.21 | 191.21 | 191.21 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079523 | 0.079523 | 0.079523 | 0.0 | 0.04 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.30025 | 0.30025 | 0.30025 | 0.0 | 0.16 Other | | 0.03383 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94431e+06 ave 1.94431e+06 max 1.94431e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944314 Ave neighs/atom = 243.03925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.311387359755, Press = 0.884286740133286 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58431.489 -58431.489 -58692.01 -58692.01 251.96576 251.96576 45245.666 45245.666 -475.61441 -475.61441 50000 -58428.921 -58428.921 -58690.622 -58690.622 253.10672 253.10672 45246.616 45246.616 -428.25715 -428.25715 Loop time of 192.314 on 1 procs for 1000 steps with 8000 atoms Performance: 0.449 ns/day, 53.421 hours/ns, 5.200 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.9 | 191.9 | 191.9 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079409 | 0.079409 | 0.079409 | 0.0 | 0.04 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.29961 | 0.29961 | 0.29961 | 0.0 | 0.16 Other | | 0.03356 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94352e+06 ave 1.94352e+06 max 1.94352e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943516 Ave neighs/atom = 242.93950 Neighbor list builds = 0 Dangerous builds = 0 45239.6512502299 LAMMPS calculation completed