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 = 3.5564777 3.5564777 3.5564777 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 44984.2287627534 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58636.218 -58636.218 -58960 -58960 313.15 313.15 44984.229 44984.229 7687.8785 7687.8785 1000 -58284.033 -58284.033 -58608.894 -58608.894 314.1935 314.1935 45347.549 45347.549 -2971.4648 -2971.4648 Loop time of 254.862 on 1 procs for 1000 steps with 8000 atoms Performance: 0.339 ns/day, 70.795 hours/ns, 3.924 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.98 | 253.98 | 253.98 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17326 | 0.17326 | 0.17326 | 0.0 | 0.07 Output | 6.09e-05 | 6.09e-05 | 6.09e-05 | 0.0 | 0.00 Modify | 0.62825 | 0.62825 | 0.62825 | 0.0 | 0.25 Other | | 0.0805 | | | 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: 1.52000e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 190.00000 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58284.033 -58284.033 -58608.894 -58608.894 314.1935 314.1935 45347.549 45347.549 -2971.4648 -2971.4648 2000 -58317.375 -58317.375 -58632.554 -58632.554 304.82921 304.82921 45287.317 45287.317 987.14288 987.14288 Loop time of 267.027 on 1 procs for 1000 steps with 8000 atoms Performance: 0.324 ns/day, 74.174 hours/ns, 3.745 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.28 | 266.28 | 266.28 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16613 | 0.16613 | 0.16613 | 0.0 | 0.06 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.49351 | 0.49351 | 0.49351 | 0.0 | 0.18 Other | | 0.0863 | | | 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: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519920 Ave neighs/atom = 189.99000 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58440.74 -58440.74 -58694.815 -58694.815 245.73172 245.73172 45245.981 45245.981 -808.93378 -808.93378 3000 -58429.814 -58429.814 -58691.632 -58691.632 253.221 253.221 45228.841 45228.841 1279.3831 1279.3831 Loop time of 266.473 on 1 procs for 1000 steps with 8000 atoms Performance: 0.324 ns/day, 74.020 hours/ns, 3.753 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.82 | 265.82 | 265.82 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10369 | 0.10369 | 0.10369 | 0.0 | 0.04 Output | 6.38e-05 | 6.38e-05 | 6.38e-05 | 0.0 | 0.00 Modify | 0.50428 | 0.50428 | 0.50428 | 0.0 | 0.19 Other | | 0.0459 | | | 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: 1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519976 Ave neighs/atom = 189.99700 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58429.814 -58429.814 -58691.632 -58691.632 253.221 253.221 45228.841 45228.841 1279.3831 1279.3831 4000 -58431.821 -58431.821 -58697.407 -58697.407 256.86536 256.86536 45244.473 45244.473 -673.76194 -673.76194 Loop time of 265.204 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.668 hours/ns, 3.771 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.47 | 264.47 | 264.47 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12429 | 0.12429 | 0.12429 | 0.0 | 0.05 Output | 6.08e-05 | 6.08e-05 | 6.08e-05 | 0.0 | 0.00 Modify | 0.53516 | 0.53516 | 0.53516 | 0.0 | 0.20 Other | | 0.07578 | | | 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: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519952 Ave neighs/atom = 189.99400 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58431.821 -58431.821 -58697.407 -58697.407 256.86536 256.86536 45244.473 45244.473 -673.76194 -673.76194 5000 -58436.266 -58436.266 -58695.165 -58695.165 250.39737 250.39737 45254.697 45254.697 -1636.9005 -1636.9005 Loop time of 276.364 on 1 procs for 1000 steps with 8000 atoms Performance: 0.313 ns/day, 76.768 hours/ns, 3.618 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.54 | 275.54 | 275.54 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15964 | 0.15964 | 0.15964 | 0.0 | 0.06 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.58687 | 0.58687 | 0.58687 | 0.0 | 0.21 Other | | 0.07985 | | | 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: 1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519942 Ave neighs/atom = 189.99275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.761056629342, Press = -54.1804525685869 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58436.266 -58436.266 -58695.165 -58695.165 250.39737 250.39737 45254.697 45254.697 -1636.9005 -1636.9005 6000 -58427.707 -58427.707 -58692.575 -58692.575 256.17034 256.17034 45207.705 45207.705 3332.0354 3332.0354 Loop time of 267.474 on 1 procs for 1000 steps with 8000 atoms Performance: 0.323 ns/day, 74.298 hours/ns, 3.739 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.64 | 266.64 | 266.64 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1458 | 0.1458 | 0.1458 | 0.0 | 0.05 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.59464 | 0.59464 | 0.59464 | 0.0 | 0.22 Other | | 0.09579 | | | 0.04 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: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519954 Ave neighs/atom = 189.99425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.854750836478, Press = -1.00146976435549 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58427.707 -58427.707 -58692.575 -58692.575 256.17034 256.17034 45207.705 45207.705 3332.0354 3332.0354 7000 -58437.373 -58437.373 -58695.545 -58695.545 249.69496 249.69496 45236.382 45236.382 90.565071 90.565071 Loop time of 267.402 on 1 procs for 1000 steps with 8000 atoms Performance: 0.323 ns/day, 74.278 hours/ns, 3.740 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------- Pair | 269.39 | 269.39 | 269.39 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12331 | 0.12331 | 0.12331 | 0.0 | 0.05 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.61742 | 0.61742 | 0.61742 | 0.0 | 0.23 Other | | 0.05567 | | | 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: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519946 Ave neighs/atom = 189.99325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.005753837315, Press = 26.2068534775303 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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 -58677.24 272.00761 272.00761 45293.407 45293.407 -3488.7034 -3488.7034 8000 -58387.263 -58387.263 -58670.517 -58670.517 273.95294 273.95294 45281.572 45281.572 -1954.2543 -1954.2543 Loop time of 260.874 on 1 procs for 1000 steps with 8000 atoms Performance: 0.331 ns/day, 72.465 hours/ns, 3.833 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.02 | 260.02 | 260.02 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14407 | 0.14407 | 0.14407 | 0.0 | 0.06 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.63122 | 0.63122 | 0.63122 | 0.0 | 0.24 Other | | 0.07584 | | | 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: 1.51990e+06 ave 1.5199e+06 max 1.5199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519896 Ave neighs/atom = 189.98700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.117361403352, Press = 7.52687380301755 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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 -58670.517 273.95294 273.95294 45281.572 45281.572 -1954.2543 -1954.2543 9000 -58392.054 -58392.054 -58673.665 -58673.665 272.36447 272.36447 45269.479 45269.479 -1015.7464 -1015.7464 Loop time of 255.381 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 70.939 hours/ns, 3.916 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.57 | 254.57 | 254.57 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1032 | 0.1032 | 0.1032 | 0.0 | 0.04 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.61325 | 0.61325 | 0.61325 | 0.0 | 0.24 Other | | 0.09584 | | | 0.04 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: 1.51991e+06 ave 1.51991e+06 max 1.51991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519906 Ave neighs/atom = 189.98825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.03638215113, Press = 3.33403166335746 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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 -58673.665 272.36447 272.36447 45269.479 45269.479 -1015.7464 -1015.7464 10000 -58393.887 -58393.887 -58676.444 -58676.444 273.27836 273.27836 45267.024 45267.024 -961.1358 -961.1358 Loop time of 242.401 on 1 procs for 1000 steps with 8000 atoms Performance: 0.356 ns/day, 67.334 hours/ns, 4.125 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.61 | 241.61 | 241.61 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10272 | 0.10272 | 0.10272 | 0.0 | 0.04 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.64337 | 0.64337 | 0.64337 | 0.0 | 0.27 Other | | 0.04652 | | | 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: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519916 Ave neighs/atom = 189.98950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.126668884891, Press = -0.273061118661614 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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 -58676.444 273.27836 273.27836 45267.024 45267.024 -961.1358 -961.1358 11000 -58385.734 -58385.734 -58669.637 -58669.637 274.58101 274.58101 45266.255 45266.255 -320.32331 -320.32331 Loop time of 248.705 on 1 procs for 1000 steps with 8000 atoms Performance: 0.347 ns/day, 69.085 hours/ns, 4.021 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.99 | 247.99 | 247.99 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10517 | 0.10517 | 0.10517 | 0.0 | 0.04 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.57463 | 0.57463 | 0.57463 | 0.0 | 0.23 Other | | 0.03606 | | | 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: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519922 Ave neighs/atom = 189.99025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.109465251917, Press = -2.53304565039518 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58301.105 -58301.105 -58625.277 -58625.277 313.52747 313.52747 45324.45 45324.45 -1847.8984 -1847.8984 12000 -58309.289 -58309.289 -58632.429 -58632.429 312.52868 312.52868 45279.224 45279.224 1949.4422 1949.4422 Loop time of 249.239 on 1 procs for 1000 steps with 8000 atoms Performance: 0.347 ns/day, 69.233 hours/ns, 4.012 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.48 | 248.48 | 248.48 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10378 | 0.10378 | 0.10378 | 0.0 | 0.04 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.57677 | 0.57677 | 0.57677 | 0.0 | 0.23 Other | | 0.07677 | | | 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: 1.51978e+06 ave 1.51978e+06 max 1.51978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519780 Ave neighs/atom = 189.97250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.271735319005, Press = -2.87937052236946 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58309.289 -58309.289 -58632.429 -58632.429 312.52868 312.52868 45279.224 45279.224 1949.4422 1949.4422 13000 -58302.265 -58302.265 -58627.434 -58627.434 314.49124 314.49124 45321.169 45321.169 -1611.4667 -1611.4667 Loop time of 243.355 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.599 hours/ns, 4.109 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.6 | 242.6 | 242.6 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15687 | 0.15687 | 0.15687 | 0.0 | 0.06 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.5662 | 0.5662 | 0.5662 | 0.0 | 0.23 Other | | 0.03578 | | | 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: 1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519854 Ave neighs/atom = 189.98175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395695126965, Press = -12.1618108734876 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58302.265 -58302.265 -58627.434 -58627.434 314.49124 314.49124 45321.169 45321.169 -1611.4667 -1611.4667 14000 -58311.62 -58311.62 -58635.109 -58635.109 312.86639 312.86639 45294.863 45294.863 312.13492 312.13492 Loop time of 239.209 on 1 procs for 1000 steps with 8000 atoms Performance: 0.361 ns/day, 66.447 hours/ns, 4.180 timesteps/s 58.2% CPith 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.6 | 234.6 | 234.6 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086323 | 0.086323 | 0.086323 | 0.0 | 0.04 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.42585 | 0.42585 | 0.42585 | 0.0 | 0.18 Other | | 0.03578 | | | 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: 1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519936 Ave neighs/atom = 189.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.298528815805, Press = -1.89698539206896 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58392.619 -58392.619 -58674.303 -58674.303 272.43401 272.43401 45235.453 45235.453 2300.8786 2300.8786 15000 -58389.034 -58389.034 -58669.615 -58669.615 271.36799 271.36799 45230.416 45230.416 3003.3283 3003.3283 Loop time of 217.146 on 1 procs for 1000 steps with 8000 atoms Performance: 0.398 ns/day, 60.318 hours/ns, 4.605 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.34 | 216.34 | 216.34 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14545 | 0.14545 | 0.14545 | 0.0 | 0.07 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.52749 | 0.52749 | 0.52749 | 0.0 | 0.24 Other | | 0.1322 | | | 0.06 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: 1.51993e+06 ave 1.51993e+06 max 1.51993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519930 Ave neighs/atom = 189.99125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.30573768871, Press = 1.27091721326979 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58389.034 -58389.034 -58669.615 -58669.615 271.36799 271.36799 45230.416 45230.416 3003.3283 3003.3283 16000 -58397.974 -58397.974 -58677.217 -58677.217 270.07335 270.07335 45227.371 45227.371 2816.4614 2816.4614 Loop time of 224.288 on 1 procs for 1000 steps with 8000 atoms Performance: 0.385 ns/day, 62.302 hours/ns, 4.459 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.71 | 223.71 | 223.71 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10285 | 0.10285 | 0.10285 | 0.0 | 0.05 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.44257 | 0.44257 | 0.44257 | 0.0 | 0.20 Other | | 0.03557 | | | 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: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519916 Ave neighs/atom = 189.98950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197543945984, Press = 3.2811141479636 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58397.974 -58397.974 -58677.217 -58677.217 270.07335 270.07335 45227.371 45227.371 2816.4614 2816.4614 17000 -58392.842 -58392.842 -58672.103 -58672.103 270.09108 270.09108 45236.83 45236.83 2210.4501 2210.4501 Loop time of 212.488 on 1 procs for 1000 steps with 8000 atoms Performance: 0.407 ns/day, 59.024 hours/ns, 4.706 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.87 | 211.87 | 211.87 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12335 | 0.12335 | 0.12335 | 0.0 | 0.06 Output | 4.83e-05 | 4.83e-05 | 4.83e-05 | 0.0 | 0.00 Modify | 0.41966 | 0.41966 | 0.41966 | 0.0 | 0.20 Other | | 0.07619 | | | 0.04 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: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519968 Ave neighs/atom = 189.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19346087392, Press = 4.62818781840449 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58392.842 -58392.842 -58672.103 -58672.103 270.09108 270.09108 45236.83 45236.83 2210.4501 2210.4501 18000 -58387.036 -58387.036 -58672.608 -58672.608 276.19485 276.19485 45247.713 45247.713 1310.4186 1310.4186 Loop time of 209.473 on 1 procs for 1000 steps with 8000 atoms Performance: 0.412 ns/day, 58.187 hours/ns, 4.774 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.79 | 208.79 | 208.79 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18522 | 0.18522 | 0.18522 | 0.0 | 0.09 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.46427 | 0.46427 | 0.46427 | 0.0 | 0.22 Other | | 0.03584 | | | 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: 1.51993e+06 ave 1.51993e+06 max 1.51993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519926 Ave neighs/atom = 189.99075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.211999058379, Press = 5.62620753592441 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58387.036 -58387.036 -58672.608 -58672.608 276.19485 276.19485 45247.713 45247.713 1310.4186 1310.4186 19000 -58391.276 -58391.276 -58677.162 -58677.162 276.49823 276.49823 45254.187 45254.187 378.37099 378.37099 Loop time of 250.557 on 1 procs for 1000 steps with 8000 atoms Performance: 0.345 ns/day, 69.599 hours/ns, 3.991 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.58 | 249.58 | 249.58 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18468 | 0.18468 | 0.18468 | 0.0 | 0.07 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.6991 | 0.6991 | 0.6991 | 0.0 | 0.28 Other | | 0.09574 | | | 0.04 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: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519956 Ave neighs/atom = 189.99450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.258465959066, Press = 5.78962636181487 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58391.276 -58391.276 -58677.162 -58677.162 276.49823 276.49823 45254.187 45254.187 378.37099 378.37099 20000 -58388.676 -58388.676 -58677.4 -58677.4 279.24329 279.24329 45267.15 45267.15 -874.95667 -874.95667 Loop time of 259.237 on 1 procs for 1000 steps with 8000 atoms Performance: 0.333 ns/day, 72.010 hours/ns, 3.857 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.5 | 258.5 | 258.5 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12652 | 0.12652 | 0.12652 | 0.0 | 0.05 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.57171 | 0.57171 | 0.57171 | 0.0 | 0.22 Other | | 0.03657 | | | 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: 1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519938 Ave neighs/atom = 189.99225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194545470769, Press = 6.24066639261662 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58388.676 -58388.676 -58677.4 -58677.4 279.24329 279.24329 45267.15 45267.15 -874.95667 -874.95667 21000 -58393.916 -58393.916 -58674.01 -58674.01 270.89569 270.89569 45277.214 45277.214 -1775.4119 -1775.4119 Loop time of 256.341 on 1 procs for 1000 steps with 8000 atoms Performance: 0.337 ns/day, 71.206 hours/ns, 3.901 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.65 | 255.65 | 255.65 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16182 | 0.16182 | 0.16182 | 0.0 | 0.06 Output | 7.92e-05 | 7.92e-05 | 7.92e-05 | 0.0 | 0.00 Modify | 0.49794 | 0.49794 | 0.49794 | 0.0 | 0.19 Other | | 0.03601 | | | 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: 1.51993e+06 ave 1.51993e+06 max 1.51993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519932 Ave neighs/atom = 189.99150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.156778948241, Press = 5.00932679324302 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58393.916 -58393.916 -58674.01 -58674.01 270.89569 270.89569 45277.214 45277.214 -1775.4119 -1775.4119 22000 -58379.783 -58379.783 -58665.674 -58665.674 276.50335 276.50335 45286.221 45286.221 -2015.5218 -2015.5218 Loop time of 248.68 on 1 procs for 1000 steps with 8000 atoms Performance: 0.347 ns/day, 69.078 hours/ns, 4.021 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.9 | 247.9 | 247.9 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16408 | 0.16408 | 0.16408 | 0.0 | 0.07 Output | 5.35e-05 | 5.35e-05 | 5.35e-05 | 0.0 | 0.00 Modify | 0.52378 | 0.52378 | 0.52378 | 0.0 | 0.21 Other | | 0.09616 | | | 0.04 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: 1.51990e+06 ave 1.5199e+06 max 1.5199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519902 Ave neighs/atom = 189.98775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.176313418996, Press = 2.6096025232755 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58379.783 -58379.783 -58665.674 -58665.674 276.50335 276.50335 45286.221 45286.221 -2015.5218 -2015.5218 23000 -58391.254 -58391.254 -58674.321 -58674.321 273.77187 273.77187 45273.25 45273.25 -1387.7184 -1387.7184 Loop time of 255.352 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 70.931 hours/ns, 3.916 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.57 | 254.57 | 254.57 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14379 | 0.14379 | 0.14379 | 0.0 | 0.06 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.59808 | 0.59808 | 0.59808 | 0.0 | 0.23 Other | | 0.03549 | | | 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: 1.51991e+06 ave 1.51991e+06 max 1.51991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519912 Ave neighs/atom = 189.98900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.216386068354, Press = 1.27998706779441 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58391.254 -58391.254 -58674.321 -58674.321 273.77187 273.77187 45273.25 45273.25 -1387.7184 -1387.7184 24000 -58388.796 -58388.796 -58676.054 -58676.054 277.82506 277.82506 45270.292 45270.292 -1029.3783 -1029.3783 Loop time of 219.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.393 ns/day, 61.064 hours/ns, 4.549 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.2 | 219.2 | 219.2 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12351 | 0.12351 | 0.12351 | 0.0 | 0.06 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.45478 | 0.45478 | 0.45478 | 0.0 | 0.21 Other | | 0.05576 | | | 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: 1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519938 Ave neighs/atom = 189.99225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.236815792247, Press = 0.985803965570267 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58388.796 -58388.796 -58676.054 -58676.054 277.82506 277.82506 45270.292 45270.292 -1029.3783 -1029.3783 25000 -58389.148 -58389.148 -58673.538 -58673.538 275.05169 275.05169 45267.743 45267.743 -698.99375 -698.99375 Loop time of 213.834 on 1 procs for 1000 steps with 8000 atoms Performance: 0.404 ns/day, 59.398 hours/ns, 4.677 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.15 | 213.15 | 213.15 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15425 | 0.15425 | 0.15425 | 0.0 | 0.07 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.47296 | 0.47296 | 0.47296 | 0.0 | 0.22 Other | | 0.05593 | | | 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: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519922 Ave neighs/atom = 189.99025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.236788257176, Press = 0.837542767709336 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58389.148 -58389.148 -58673.538 -58673.538 275.05169 275.05169 45267.743 45267.743 -698.99375 -698.99375 26000 -58391.363 -58391.363 -58672.241 -58672.241 271.65521 271.65521 45263.69 45263.69 -288.58074 -288.58074 Loop time of 208.652 on 1 procs for 1000 steps with 8000 atoms Performance: 0.414 ns/day, 57.959 hours/ns, 4.793 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.02 | 208.02 | 208.02 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10361 | 0.10361 | 0.10361 | 0.0 | 0.05 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.45615 | 0.45615 | 0.45615 | 0.0 | 0.22 Other | | 0.07591 | | | 0.04 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: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519924 Ave neighs/atom = 189.99050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.298701001424, Press = 0.467479053323632 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58391.363 -58391.363 -58672.241 -58672.241 271.65521 271.65521 45263.69 45263.69 -288.58074 -288.58074 27000 -58390.758 -58390.758 -58672.323 -58672.323 272.31899 272.31899 45259.18 45259.18 70.339217 70.339217 Loop time of 199.532 on 1 procs for 1000 steps with 8000 atoms Performance: 0.433 ns/day, 55.426 hours/ns, 5.012 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.87 | 198.87 | 198.87 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11702 | 0.11702 | 0.11702 | 0.0 | 0.06 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.47155 | 0.47155 | 0.47155 | 0.0 | 0.24 Other | | 0.07563 | | | 0.04 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: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519958 Ave neighs/atom = 189.99475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.318886873011, Press = 0.567257572169162 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58390.758 -58390.758 -58672.323 -58625.44 -58625.44 316.90856 316.90856 45300.823 45300.823 505.86693 505.86693 28000 -58311.081 -58311.081 -58629.852 -58629.852 308.30285 308.30285 45302.81 45302.81 -179.76275 -179.76275 Loop time of 163.532 on 1 procs for 1000 steps with 8000 atoms Performance: 0.528 ns/day, 45.426 hours/ns, 6.115 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.07 | 163.07 | 163.07 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085119 | 0.085119 | 0.085119 | 0.0 | 0.05 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.31178 | 0.31178 | 0.31178 | 0.0 | 0.19 Other | | 0.06648 | | | 0.04 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: 1.51980e+06 ave 1.5198e+06 max 1.5198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519800 Ave neighs/atom = 189.97500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.016303723758, Press = -2.21089721389617 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58311.081 -58311.081 -58629.852 -58629.852 308.30285 308.30285 45302.81 45302.81 -179.76275 -179.76275 29000 -58304.532 -58304.532 -58632.811 -58632.811 317.49929 317.49929 45298.382 45298.382 258.35309 258.35309 Loop time of 164.684 on 1 procs for 1000 steps with 8000 atoms Performance: 0.525 ns/day, 45.746 hours/ns, 6.072 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.18 | 164.18 | 164.18 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10378 | 0.10378 | 0.10378 | 0.0 | 0.06 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.36287 | 0.36287 | 0.36287 | 0.0 | 0.22 Other | | 0.03578 | | | 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: 1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519854 Ave neighs/atom = 189.98175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.049014530814, Press = -2.07355989048452 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58304.532 -58304.532 -58632.811 -58632.811 317.49929 317.49929 45298.382 45298.382 258.35309 258.35309 30000 -58309.607 -58309.607 -58628.846 -58628.846 308.75568 308.75568 45312.003 45312.003 -921.69883 -921.69883 Loop time of 153.416 on 1 procs for 1000 steps with 8000 atoms Performance: 0.563 ns/day, 42.615 hours/ns, 6.518 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.95 | 152.95 | 152.95 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10334 | 0.10334 | 0.10334 | 0.0 | 0.07 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.31002 | 0.31002 | 0.31002 | 0.0 | 0.20 Other | | 0.05173 | | | 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: 1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519866 Ave neighs/atom = 189.98325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.101084230609, Press = -2.60672039095517 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58309.607 -58309.607 -58628.846 -58628.846 308.75568 308.75568 45312.003 45312.003 -921.69883 -921.69883 31000 -58301.898 -58301.898 -58629.743 -58629.743 317.07956 317.07956 45285.643 45285.643 1626.4972 1626.4972 Loop time of 148.713 on 1 procs for 1000 steps with 8000 atoms Performance: 0.581 ns/day, 41.309 hours/ns, 6.724 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.27 | 148.27 | 148.27 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084294 | 0.084294 | 0.084294 | 0.0 | 0.06 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.32533 | 0.32533 | 0.32533 | 0.0 | 0.22 Other | | 0.0358 | | | 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: 1.51980e+06 ave 1.5198e+06 max 1.5198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519796 Ave neighs/atom = 189.97450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.094944200551, Press = -0.40490831395298 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58301.898 -58301.898 -58629.743 -58629.743 317.07956 317.07956 45285.643 45285.643 1626.4972 1626.4972 32000 -58307.61 -58307.61 -58631.922 -58631.922 313.66169 313.66169 45312.313 45312.313 -1059.2641 -1059.2641 Loop time of 138.368 on 1 procs for 1000 steps with 8000 atoms Performance: 0.624 ns/day, 38.435 hours/ns, 7.227 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 | 137.94 | 137.94 | 137.94 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083242 | 0.083242 | 0.083242 | 0.0 | 0.06 Output | 8.22e-05 | 8.22e-05 | 8.22e-05 | 0.0 | 0.00 Modify | 0.31208 | 0.31208 | 0.31208 | 0.0 | 0.23 Other | | 0.03548 | | | 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: 1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519842 Ave neighs/atom = 189.98025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.145059421506, Press = -4.32378578130652 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58307.61 -58307.61 -58631.922 -58631.922 313.66169 313.66169 45312.313 45312.313 -1059.2641 -1059.2641 33000 -58300.838 -58300.838 -58629.218 -58629.218 317.5971 317.5971 45313.147 45313.147 -901.01994 -901.01994 Loop time of 138.969 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.603 hours/ns, 7.196 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 | 138.54 | 138.54 | 138.54 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083371 | 0.083371 | 0.083371 | 0.0 | 0.06 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.313 | 0.313 | 0.313 | 0.0 | 0.23 Other | | 0.03577 | | | 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: 1.51980e+06 ave 1.5198e+06 max 1.5198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519802 Ave neighs/atom = 189.97525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.164728724525, Press = 1.08583428266873 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58300.838 -58300.838 -58629.218 -58629.218 317.5971 317.5971 45313.147 45313.147 -901.01994 -901.01994 34000 -58307.839 -58307.839 -58629.859 -58629.859 311.44599 311.44599 45268.438 45268.438 3180.5191 3180.5191 Loop time of 189.901 on 1 procs for 1000 steps with 8000 atoms Performance: 0.455 ns/day, 52.750 hours/ns, 5.266 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.31 | 189.31 | 189.31 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12426 | 0.12426 | 0.12426 | 0.0 | 0.07 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.43215 | 0.43215 | 0.43215 | 0.0 | 0.23 Other | | 0.03554 | | | 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: 1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519856 Ave neighs/atom = 189.98200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.175737591329, Press = -3.66312940162488 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58307.839 -58307.839 -58629.859 -58629.859 311.44599 311.44599 45268.438 45268.438 3180.5191 3180.5191 35000 -58303.195 -58303.195 -58632.59 -58632.59 318.57849 318.57849 45332.801 45332.801 -2983.1799 -2983.1799 Loop time of 187.741 on 1 procs for 1000 steps with 8000 atoms Performance: 0.460 ns/day, 52.150 hours/ns, 5.326 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187 | 187 | 187 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083822 | 0.083822 | 0.083822 | 0.0 | 0.04 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.58095 | 0.58095 | 0.58095 | 0.0 | 0.31 Other | | 0.07566 | | | 0.04 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: 1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519844 Ave neighs/atom = 189.98050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.174552440016, Press = -1.51034704886707 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58303.195 -58303.195 -58632.59 -58632.59 318.57849 318.57849 45332.801 45332.801 -2983.1799 -2983.1799 36000 -58308.663 -58308.663 -58635.655 -58635.655 316.25459 316.25459 45287.723 45287.723 1045.5382 1045.5382 Loop time of 193.951 on 1 procs for 1000 steps with 8000 atoms Performance: 0.445 ns/day, 53.875 hours/ns, 5.156 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.41 | 193.41 | 193.41 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08401 | 0.08401 | 0.08401 | 0.0 | 0.04 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.40369 | 0.40369 | 0.40369 | 0.0 | 0.21 Other | | 0.05571 | | | 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: 1.51979e+06 ave 1.51979e+06 max 1.51979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519790 Ave neighs/atom = 189.97375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.168458635733, Press = -1.08327332625815 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58308.663 -58308.663 -58635.655 -58635.655 316.25459 316.25459 45287.723 45287.723 1045.5382 1045.5382 37000 -58314.559 -58314.559 -58630.545 -58630.545 305.61 305.61 45305.498 45305.498 -561.19183 -561.19183 Loop time of 194.773 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.104 hours/ns, 5.134 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.18 | 194.18 | 194.18 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12436 | 0.12436 | 0.12436 | 0.0 | 0.06 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.41603 | 0.41603 | 0.41603 | 0.0 | 0.21 Other | | 0.05559 | | | 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: 1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519876 Ave neighs/atom = 189.98450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.159609893313, Press = -2.32007658366717 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58314.559 -58314.559 -58630.545 -58630.545 305.61 305.61 45305.498 45305.498 -561.19183 -561.19183 38000 -58306.1 -58306.1 -58625.855 -58625.855 309.25512 309.25512 45298.074 45298.074 569.02024 569.02024 Loop time of 195.393 on 1 procs for 1000 steps with 8000 atoms Performance: 0.442 ns/day, 54.276 hours/ns, 5.118 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 | 194.84 | 194.84 | 194.84 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084327 | 0.084327 | 0.084327 | 0.0 | 0.04 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.43183 | 0.43183 | 0.43183 | 0.0 | 0.22 Other | | 0.03609 | | | 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: 1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519860 Ave neighs/atom = 189.98250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.123482084419, Press = -0.347263956470545 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58306.1 -58306.1 -58625.855 -58625.855 309.25512 309.25512 45298.074 45298.074 569.02024 569.02024 39000 -58316.064 -58316.064 -58637.424 -58637.424 310.80776 310.80776 45282.224 45282.224 1332.5388 1332.5388 Loop time of 184.488 on 1 procs for 1000 steps with 8000 atoms Performance: 0.468 ns/day, 51.247 hours/ns, 5.420 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.84 | 183.84 | 183.84 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1437 | 0.1437 | 0.1437 | 0.0 | 0.08 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.45181 | 0.45181 | 0.| 0.0 | 0.20 Other | | 0.03558 | | | 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: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519972 Ave neighs/atom = 189.99650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.465730789456, Press = 1.29745122235191 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58438.636 -58438.636 -58698.917 -58698.917 251.73414 251.73414 45217.868 45217.868 1711.908 1711.908 40000 -58430.541 -58430.541 -58691.434 -58691.434 252.32635 252.32635 45251.039 45251.039 -901.3371 -901.3371 Loop time of 177.628 on 1 procs for 1000 steps with 8000 atoms Performance: 0.486 ns/day, 49.341 hours/ns, 5.630 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 | 177.07 | 177.07 | 177.07 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10496 | 0.10496 | 0.10496 | 0.0 | 0.06 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.42015 | 0.42015 | 0.42015 | 0.0 | 0.24 Other | | 0.03541 | | | 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: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.44511780798, Press = 1.66968288866562 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58430.541 -58430.541 -58691.434 -58691.434 252.32635 252.32635 45251.039 45251.039 -901.3371 -901.3371 41000 -58437.668 -58437.668 -58696.373 -58696.373 250.20971 250.20971 45241.811 45241.811 -446.94972 -446.94972 Loop time of 168.688 on 1 procs for 1000 steps with 8000 atoms Performance: 0.512 ns/day, 46.858 hours/ns, 5.928 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.09 | 168.09 | 168.09 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14372 | 0.14372 | 0.14372 | 0.0 | 0.09 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.41384 | 0.41384 | 0.41384 | 0.0 | 0.25 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: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519954 Ave neighs/atom = 189.99425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.406110029827, Press = -0.22929315925442 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58437.668 -58437.668 -58696.373 -58696.373 250.20971 250.20971 45241.811 45241.811 -446.94972 -446.94972 42000 -58430.41 -58430.41 -58693.74 -58693.74 254.68387 254.68387 45203.42 45203.42 3568.5896 3568.5896 Loop time of 162.695 on 1 procs for 1000 steps with 8000 atoms Performance: 0.531 ns/day, 45.193 hours/ns, 6.146 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 | 162.17 | 162.17 | 162.17 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1067 | 0.1067 | 0.1067 | 0.0 | 0.07 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.38466 | 0.38466 | 0.38466 | 0.0 | 0.24 Other | | 0.03559 | | | 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: 1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519984 Ave neighs/atom = 189.99800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.373763566677, Press = 1.96953459341221 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58430.41 -58430.41 -58693.74 -58693.74 254.68387 254.68387 45203.42 45203.42 3568.5896 3568.5896 43000 -58429.574 -58429.574 -58692.702 -58692.702 254.48786 254.48786 45278.274 45278.274 -3575.289 -3575.289 Loop time of 160.039 on 1 procs for 1000 steps with 8000 atoms Performance: 0.540 ns/day, 44.455 hours/ns, 6.248 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.59 | 159.59 | 159.59 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082822 | 0.082822 | 0.082822 | 0.0 | 0.05 Output | 4.75e-05 | 4.75e-05 | 4.75e-05 | 0.0 | 0.00 Modify | 0.33345 | 0.33345 | 0.33345 | 0.0 | 0.21 Other | | 0.03513 | | | 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: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519966 Ave neighs/atom = 189.99575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.355298279621, Press = 2.39105007531308 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58429.574 -58429.574 -58692.702 -58692.702 254.48786 254.48786 45278.274 45278.274 -3575.289 -3575.289 44000 -58434.328 -58434.328 -58696.793 -58696.793 253.84591 253.84591 45241.323 45241.323 -358.73617 -358.73617 Loop time of 165.527 on 1 procs for 1000 steps with 8000 atoms Performance: 0.522 ns/day, 45.980 hours/ns, 6.041 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.03 | 165.03 | 165.03 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083605 | 0.083605 | 0.083605 | 0.0 | 0.05 Output | 8.08e-05 | 8.08e-05 | 8.08e-05 | 0.0 | 0.00 Modify | 0.33438 | 0.33438 | 0.33438 | 0.0 | 0.20 Other | | 0.07571 | | | 0.05 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: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519946 Ave neighs/atom = 189.99325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.354907106769, Press = -0.284877392893115 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58434.328 -58434.328 -58696.793 -58696.793 253.84591 253.84591 45241.323 45241.323 -358.73617 -358.73617 45000 -58429.617 -58429.617 -58690.036 -58690.036 251.86713 251.86713 45226.346 45226.346 1524.7116 1524.7116 Loop time of 156.914 on 1 procs for 1000 steps with 8000 atoms Performance: 0.551 ns/day, 43.587 hours/ns, 6.373 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.43 | 156.43 | 156.43 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10491 | 0.10491 | 0.10491 | 0.0 | 0.07 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.32556 | 0.32556 | 0.32556 | 0.0 | 0.21 Other | | 0.05554 | | | 0.04 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: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519952 Ave neighs/atom = 189.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.340190419932, Press = 1.34661907725317 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58429.617 -58429.617 -58690.036 -58690.036 251.86713 251.86713 45226.346 45226.346 1524.7116 1524.7116 46000 -58440.645 -58440.645 -58696.175 -58696.175 247.13849 247.13849 45251.685 45251.685 -1447.2897 -1447.2897 Loop time of 160.911 on 1 procs for 1000 steps with 8000 atoms Performance: 0.537 ns/day, 44.697 hours/ns, 6.215 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.48 | 160.48 | 160.48 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083361 | 0.083361 | 0.083361 | 0.0 | 0.05 Output | 4.84e-05 | 4.84e-05 | 4.84e-05 | 0.0 | 0.00 Modify | 0.31439 | 0.31439 | 0.31439 | 0.0 | 0.20 Other | | 0.03555 | | | 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: 1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519936 Ave neighs/atom = 189.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.313813573594, Press = 1.26450645332148 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58440.645 -58440.645 -58696.175 -58696.175 247.13849 247.13849 45251.685 45251.685 -1447.2897 -1447.2897 47000 -58430.449 -58430.449 -58696.455 -58696.455 257.27116 257.27116 45238.265 45238.265 113.03246 113.03246 Loop time of 161.065 on 1 procs for 1000 steps with 8000 atoms Performance: 0.536 ns/day, 44.740 hours/ns, 6.209 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 | 160.55 | 160.55 | 160.55 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083684 | 0.083684 | 0.083684 | 0.0 | 0.05 Output | 5.13e-05 | 5.13e-05 | 5.13e-05 | 0.0 | 0.00 Modify | 0.39409 | 0.39409 | 0.39409 | 0.0 | 0.24 Other | | 0.03536 | | | 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: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.302606221522, Press = -0.565126214481843 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58430.449 -58430.449 -58696.455 -58696.455 257.27116 257.27116 45238.265 45238.265 113.03246 113.03246 48000 -58438.766 -58438.766 -58698.322 -58698.322 251.03282 251.03282 45198.359 45198.359 3674.6252 3674.6252 Loop time of 162.213 on 1 procs for 1000 steps with 8000 atoms Performance: 0.533 ns/day, 45.059 hours/ns, 6.165 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.75 | 161.75 | 161.75 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10383 | 0.10383 | 0.10383 | 0.0 | 0.06 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.32745 | 0.32745 | 0.32745 | 0.0 | 0.20 Other | | 0.03507 | | | 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: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.273875679414, Press = 2.2630072986058 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58438.766 -58438.766 -58698.322 -58698.322 251.03282 251.03282 45198.359 45198.359 3674.6252 3674.6252 49000 -58428.767 -58428.767 -58694.035 -58694.035 256.55748 256.55748 45276.01 45276.01 -3449.1358 -3449.1358 Loop time of 161.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.534 ns/day, 44.944 hours/ns, 6.180 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.29 | 161.29 | 161.29 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083403 | 0.083403 | 0.083403 | 0.0 | 0.05 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.38988 | 0.38988 | 0.38988 | 0.0 | 0.24 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: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519966 Ave neighs/atom = 189.99575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.264304318735, Press = 1.5734597493427 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58428.767 -58428.767 -58694.035 -58694.035 256.55748 256.55748 45276.01 45276.01 -3449.1358 -3449.1358 50000 -58432.514 -58432.514 -58694.437 -58694.437 253.32228 253.32228 45238.53 45238.53 120.15797 120.15797 Loop time of 160.958 on 1 procs for 1000 steps with 8000 atoms Performance: 0.537 ns/day, 44.711 hours/ns, 6.213 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.47 | 160.47 | 160.47 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083698 | 0.083698 | 0.083698 | 0.0 | 0.05 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.35041 | 0.35041 | 0.35041 | 0.0 | 0.22 Other | | 0.05532 | | | 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: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.253191656712, Press = 0.210664074953131 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58432.514 -58432.514 -58694.437 -58694.437 253.32228 253.32228 45238.53 45238.53 120.15797 120.15797 51000 -58431.279 -58431.279 -58692.107 -58692.107 252.26362 252.26362 45230.839 45230.839 931.83598 931.83598 Loop time of 164.021 on 1 procs for 1000 steps with 8000 atoms Performance: 0.527 ns/day, 45.561 hours/ns, 6.097 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.59 | 163.59 | 163.59 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083423 | 0.083423 | 0.083423 | 0.0 | 0.05 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.31306 | 0.31306 | 0.31306 | 0.0 | 0.19 Other | | 0.03537 | | | 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: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519946 Ave neighs/atom = 189.99325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.239258590445, Press = 1.10235372992971 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58431.279 -58431.279 -58692.107 -58692.107 252.26362 252.26362 45230.839 45230.839 931.83598 931.83598 52000 -58432.389 -58432.389 -58695.409 -58695.409 254.38313 254.38313 45249.563 45249.563 -1109.2585 -1109.2585 Loop time of 164.426 on 1 procs for 1000 steps with 8000 atoms Performance: 0.525 ns/day, 45.674 hours/ns, 6.082 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.91 | 163.91 | 163.91 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08323 | 0.08323 | 0.08323 | 0.0 | 0.05 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.37495 | 0.37495 | 0.37495 | 0.0 | 0.23 Other | | 0.05536 | | | 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: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519970 Ave neighs/atom = 189.99625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.214771889034, Press = 0.975622834648199 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58432.389 -58432.389 -58695.409 -58695.409 254.38313 254.38313 45249.563 45249.563 -1109.2585 -1109.2585 53000 -58433.137 -58433.137 -58693.663 -58693.663 251.97045 251.97045 45238.33 45238.33 120.14143 120.14143 Loop time of 164.988 on 1 procs for 1000 steps with 8000 atoms Performance: 0.524 ns/day, 45.830 hours/ns, 6.061 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.5 | 164.5 | 164.5 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08353 | 0.08353 | 0.08353 | 0.0 | 0.05 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.36663 | 0.36663 | 0.36663 | 0.0 | 0.22 Other | | 0.03543 | | | 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: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519958 Ave neighs/atom = 189.99475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.208921658384, Press = -0.295620116534707 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58433.137 -58433.137 -58693.663 -58693.663 251.97045 251.97045 45238.33 45238.33 120.14143 120.14143 54000 -58429.242 -58429.242 -58693.383 -58693.383 255.468 255.468 45214.473 45214.473 2540.4547 2540.4547 Loop time of 160.948 on 1 procs for 1000 steps with 8000 atoms Performance: 0.537 ns/day, 44.708 hours/ns, 6.213 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 | 160.43 | 160.43 | 160.43 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11347 | 0.11347 | 0.11347 | 0.0 | 0.07 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.36968 | 0.36968 | 0.36968 | 0.0 | 0.23 Other | | 0.03524 | | | 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: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519958 Ave neighs/atom = 189.99475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.209460011014, Press = 1.58542827724189 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58429.242 -58429.242 -58693.383 -58693.383 255.468 255.468 45214.473 45214.473 2540.4547 2540.4547 55000 -58432.697 -58432.697 -58695.535 -58695.535 254.20707 254.20707 45267.142 45267.142 -2716.9527 -2716.9527 Loop time of 149.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.578 ns/day, 41.545 hours/ns, 6.686 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.09 | 149.09 | 149.09 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10362 | 0.10362 | 0.10362 | 0.0 | 0.07 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.33027 | 0.33027 | 0.33027 | 0.0 | 0.22 Other | | 0.03544 | | | 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: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.219066691084, Press = 1.14926234990465 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58432.697 -58432.697 -58695.535 -58695.535 254.20707 254.20707 45267.142 45267.142 -2716.9527 -2716.9527 56000 -58427.371 -58427.371 -58689.914 -58689.914 253.92201 253.92201 45240.099 45240.099 288.69847 288.69847 Loop time of 148.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.583 ns/day, 41.136 hours/ns, 6.753 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 | 147.63 | 147.63 | 147.63 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10382 | 0.10382 | 0.10382 | 0.0 | 0.07 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.31742 | 0.31742 | 0.31742 | 0.0 | 0.21 Other | | 0.03571 | | | 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: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519952 Ave neighs/atom = 189.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.216464823229, Press = -0.263817747338864 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58427.371 -58427.371 -58689.914 -58689.914 253.92201 253.92201 45240.099 45240.099 288.69847 288.69847 57000 -58434.293 -58434.293 -58694.375 -58694.375 251.54101 251.54101 45229.459 45229.459 967.5664 967.5664 Loop time of 145.849 on 1 procs for 1000 steps with 8000 atoms Performance: 0.592 ns/day, 40.514 hours/ns, 6.856 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.42 | 145.42 | 145.42 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08321 | 0.08321 | 0.08321 | 0.0 | 0.06 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.31022 | 0.31022 | 0.31022 | 0.0 | 0.21 Other | | 0.03526 | | | 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: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.230887063952, Press = 0.95383518225324 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58434.293 -58434.293 -58694.375 -58694.375 251.54101 251.54101 45229.459 45229.459 967.5664 967.5664 58000 -58427.911 -58427.911 -58693.808 -58693.808 257.16536 257.16536 45248.568 45248.568 -692.12097 -692.12097 Loop time of 146.008 on 1 procs for 1000 steps with 8000 atoms Performance: 0.592 ns/day, 40.558 hours/ns, 6.849 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.54 | 145.54 | 145.54 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083829 | 0.083829 | 0.083829 | 0.0 | 0.06 Output | 3.92e-05 | 3.92e-05 | 3.92e-05 | 0.0 | 0.00 Modify | 0.3104 | 0.3104 | 0.3104 | 0.0 | 0.21 Other | | 0.07522 | | | 0.05 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: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519966 Ave neighs/atom = 189.99575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.24222047207, Press = 0.733464448492667 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58427.911 -58427.911 -58693.808 -58693.808 257.16536 257.16536 45248.568 45248.568 -692.12097 -692.12097 59000 -58434.965 -58434.965 -58694.539 -58694.539 251.04996 251.04996 45238.278 45238.278 78.331095 78.331095 Loop time of 146.622 on 1 procs for 1000 steps with 8000 atoms Performance: 0.589 ns/day, 40.728 hours/ns, 6.820 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.18 | 146.18 | 146.18 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084401 | 0.084401 | 0.084401 | 0.0 | 0.06 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.31904 | 0.31904 | 0.31904 | 0.0 | 0.22 Other | | 0.03549 | | | 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: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519956 Ave neighs/atom = 189.99450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.243270224612, Press = 0.427554673192683 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58434.965 -58434.965 -58694.539 -58694.539 251.04996 251.04996 45238.278 45238.278 78.331095 78.331095 60000 -58439.283 -58439.283 -58698.928 -58698.928 251.119 251.119 45228.18 45228.18 795.64468 795.64468 Loop time of 146.813 on 1 procs for 1000 steps with 8000 atoms Performance: 0.589 ns/day, 40.781 hours/ns, 6.811 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.38 | 146.38 | 146.38 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08352 | 0.08352 | 0.08352 | 0.0 | 0.06 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.31442 | 0.31442 | 0.31442 | 0.0 | 0.21 Other | | 0.03538 | | | 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: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519950 Ave neighs/atom = 189.99375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.236821932027, Press = 0.966125324286697 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58439.283 -58439.283 -58698.928 -58698.928 251.119 251.119 45228.18 45228.18 795.64468 795.64468 61000 -58431.632 -58431.632 -58692.287 -58692.287 252.0961 252.0961 45267.552 45267.552 -2540.0086 -2540.0086 Loop time of 147.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.586 ns/day, 40.983 hours/ns, 6.778 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.08 | 147.08 | 147.08 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10419 | 0.10419 | 0.10419 | 0.0 | 0.07 Output | 3.95e-05 | 3.95e-05 | 3.95e-05 | 0.0 | 0.00 Modify | 0.32227 | 0.32227 | 0.32227 | 0.0 | 0.22 Other | | 0.0357 | | | 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: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519956 Ave neighs/atom = 189.99450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.2167321451, Press = 0.728351271857786 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58431.632 -58431.632 -58692.287 -58692.287 252.0961 252.0961 45267.552 45267.552 -2540.0086 -2540.0086 62000 -58438.038 -58438.038 -58694.606 -58694.606 248.14241 248.14241 45228.693 45228.693 976.89051 976.89051 Loop time of 145.752 on 1 procs for 1000 steps with 8000 atoms Performance: 0.593 ns/day, 40.487 hours/ns, 6.861 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 | 145.26 | 145.26 | 145.26 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083239 | 0.083239 | 0.083239 | 0.0 | 0.06 Output | 3.94e-05 | 3.94e-05 | 3.94e-05 | 0.0 | 0.00 Modify | 0.3715 | 0.3715 | 0.3715 | 0.0 | 0.25 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: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519948 Ave neighs/atom = 189.99350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.198039451264, Press = -0.404655962614639 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58438.038 -58438.038 -58694.606 -58694.606 248.14241 248.14241 45228.693 45228.693 976.89051 976.89051 63000 -58435.717 -58435.717 -58696.328 -58696.328 252.0536 252.0536 45218.712 45218.712 1841.8857 1841.8857 Loop time of 137.534 on 1 procs for 1000 steps with 8000 atoms Performance: 0.628 ns/day, 38.204 hours/ns, 7.271 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 | 137.11 | 137.11 | 137.11 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083065 | 0.083065 | 0.083065 | 0.0 | 0.06 Output | 5.81e-05 | 5.81e-05 | 5.81e-05 | 0.0 | 0.00 Modify | 0.30769 | 0.30769 | 0.30769 | 0.0 | 0.22 Other | | 0.03479 | | | 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: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519950 Ave neighs/atom = 189.99375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.199757669089, Press = 1.463213971937 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58435.717 -58435.717 -58696.328 -58696.328 252.0536 252.0536 45218.712 45218.712 1841.8857 1841.8857 64000 -58425.084 -58425.084 -58689.68 -58689.68 255.90779 255.90779 45264.496 45264.496 -2050.5674 -2050.5674 Loop time of 138.957 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.599 hours/ns, 7.196 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 | 138.53 | 138.53 | 138.53 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08303 | 0.08303 | 0.08303 | 0.0 | 0.06 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.30877 | 0.30877 | 0.30877 | 0.0 | 0.22 Other | | 0.03505 | | | 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: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519966 Ave neighs/atom = 189.99575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.213198267933, Press = 0.670340435462856 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58425.084 -58425.084 -58689.68 -58689.68 255.90779 255.90779 45264.496 45264.496 -2050.5674 -2050.5674 65000 -58433.191 -58433.191 -58694 -58694 252.24512 252.24512 45234.12 45234.12 542.54938 542.54938 Loop time of 132.584 on 1 procs for 1000 steps with 8000 atoms Performance: 0.652 ns/day, 36.829 hours/ns, 7.542 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 | 132.17 | 132.17 | 132.17 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080613 | 0.080613 | 0.080613 | 0.0 | 0.06 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.30367 | 0.30367 | 0.30367 | 0.0 | 0.23 Other | | 0.0342 | | | 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: 1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519944 Ave neighs/atom = 189.99300 Neighbor list builds = 0 Dangerous builds = 0 45239.6019550985 LAMMPS calculation completed