LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.47405 5.47405 5.47405 Created orthogonal box = (0 0 0) to (54.7405 54.7405 54.7405) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.0208039 secs Initial system volume: 164031.253093386 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 = 6.9 ghost atom cutoff = 6.9 binsize = 3.45, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9 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) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -43085.165 -43085.165 -43346.91 -43346.91 253.15 253.15 164031.25 164031.25 1704.3692 1704.3692 1000 -42799.994 -42799.994 -43076.546 -43076.546 267.4707 267.4707 164378.06 164378.06 -494.85481 -494.85481 Loop time of 6420.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1783.472 hours/ns, 0.156 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6419.8 | 6419.8 | 6419.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13834 | 0.13834 | 0.13834 | 0.0 | 0.00 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.50091 | 0.50091 | 0.50091 | 0.0 | 0.01 Other | | 0.07203 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 70 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) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -42799.994 -42799.994 -43076.546 -43076.546 267.4707 267.4707 164378.06 164378.06 -494.85481 -494.85481 2000 -42827.514 -42827.514 -43083.228 -43083.228 247.31651 247.31651 164222.92 164222.92 273.92146 273.92146 Loop time of 6390.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.014 ns/day, 1775.222 hours/ns, 0.156 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6390.2 | 6390.2 | 6390.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055981 | 0.055981 | 0.055981 | 0.0 | 0.00 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.46713 | 0.46713 | 0.46713 | 0.0 | 0.01 Other | | 0.03181 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557602 ave 557602 max 557602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557602 Ave neighs/atom = 69.7002 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) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -42827.514 -42827.514 -43083.228 -43083.228 247.31651 247.31651 164222.92 164222.92 273.92146 273.92146 3000 -42813.313 -42813.313 -43083.276 -43083.276 261.09833 261.09833 164207.67 164207.67 639.32981 639.32981 Loop time of 6002.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.014 ns/day, 1667.397 hours/ns, 0.167 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6002 | 6002 | 6002 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076206 | 0.076206 | 0.076206 | 0.0 | 0.00 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.50215 | 0.50215 | 0.50215 | 0.0 | 0.01 Other | | 0.032 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8158 ave 8158 max 8158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558176 ave 558176 max 558176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558176 Ave neighs/atom = 69.772 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) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -42813.313 -42813.313 -43083.276 -43083.276 261.09833 261.09833 164207.67 164207.67 639.32981 639.32981 4000 -42819.803 -42819.803 -43081.859 -43081.859 253.45078 253.45078 164277.71 164277.71 -122.05566 -122.05566 Loop time of 5607.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1557.601 hours/ns, 0.178 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5606.8 | 5606.8 | 5606.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096136 | 0.096136 | 0.096136 | 0.0 | 0.00 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.43013 | 0.43013 | 0.43013 | 0.0 | 0.01 Other | | 0.03275 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8210 ave 8210 max 8210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558050 ave 558050 max 558050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558050 Ave neighs/atom = 69.7562 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) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -42819.803 -42819.803 -43081.859 -43081.859 253.45078 253.45078 164277.71 164277.71 -122.05566 -122.05566 5000 -42819.033 -42819.033 -43082.188 -43082.188 254.5144 254.5144 164466.11 164466.11 -956.35686 -956.35686 Loop time of 5619.14 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1560.871 hours/ns, 0.178 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5618.7 | 5618.7 | 5618.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076292 | 0.076292 | 0.076292 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.35111 | 0.35111 | 0.35111 | 0.0 | 0.01 Other | | 0.03158 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8197 ave 8197 max 8197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558028 ave 558028 max 558028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558028 Ave neighs/atom = 69.7535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.074786286877, Press = 243.809424308717 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -42819.033 -42819.033 -43082.188 -43082.188 254.5144 254.5144 164466.11 164466.11 -956.35686 -956.35686 6000 -42817.261 -42817.261 -43075.398 -43075.398 249.66079 249.66079 164233.76 164233.76 102.2537 102.2537 Loop time of 5640.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1566.677 hours/ns, 0.177 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5639.5 | 5639.5 | 5639.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076051 | 0.076051 | 0.076051 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.43796 | 0.43796 | 0.43796 | 0.0 | 0.01 Other | | 0.03187 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557626 ave 557626 max 557626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557626 Ave neighs/atom = 69.7032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.756263610739, Press = -3.31432680286339 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -42817.261 -42817.261 -43075.398 -43075.398 249.66079 249.66079 164233.76 164233.76 102.2537 102.2537 7000 -42821.869 -42821.869 -43078.311 -43078.311 248.02117 248.02117 164197.4 164197.4 301.4726 301.4726 Loop time of 5579.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1549.734 hours/ns, 0.179 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5578.6 | 5578.6 | 5578.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055924 | 0.055924 | 0.055924 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.35756 | 0.35756 | 0.35756 | 0.0 | 0.01 Other | | 0.05196 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556138 ave 556138 max 556138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556138 Ave neighs/atom = 69.5173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.12958452242, Press = 13.3622195721169 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -42695.666 -42695.666 -43022.155 -43022.155 315.76823 315.76823 164361.5 164361.5 -4.7633093 -4.7633093 8000 -42689.242 -42689.242 -43004.279 -43004.279 304.69161 304.69161 164303.42 164303.42 77.923566 77.923566 Loop time of 5591.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1553.284 hours/ns, 0.179 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5591.2 | 5591.2 | 5591.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11591 | 0.11591 | 0.11591 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.43852 | 0.43852 | 0.43852 | 0.0 | 0.01 Other | | 0.03209 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8086 ave 8086 max 8086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556810 ave 556810 max 556810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556810 Ave neighs/atom = 69.6012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.011924968527, Press = -4.40020879520751 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -42689.242 -42689.242 -43004.279 -43004.279 304.69161 304.69161 164303.42 164303.42 77.923566 77.923566 9000 -42697.9 -42697.9 -43018.689 -43018.689 310.25486 310.25486 164440.98 164440.98 -628.95864 -628.95864 Loop time of 5229.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.017 ns/day, 1452.605 hours/ns, 0.191 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5228.8 | 5228.8 | 5228.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055866 | 0.055866 | 0.055866 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.49928 | 0.49928 | 0.49928 | 0.0 | 0.01 Other | | 0.03188 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8069 ave 8069 max 8069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556182 ave 556182 max 556182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556182 Ave neighs/atom = 69.5228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.086409851004, Press = 2.20435558113179 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -42697.9 -42697.9 -43018.689 -43018.689 310.25486 310.25486 164440.98 164440.98 -628.95864 -628.95864 10000 -42689.763 -42689.763 -43014.792 -43014.79253.21948 253.21948 164271.57 164271.57 -0.97893286 -0.97893286 Loop time of 5196.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.017 ns/day, 1443.541 hours/ns, 0.192 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5196.2 | 5196.2 | 5196.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096221 | 0.096221 | 0.096221 | 0.0 | 0.00 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.38062 | 0.38062 | 0.38062 | 0.0 | 0.01 Other | | 0.05202 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557942 ave 557942 max 557942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557942 Ave neighs/atom = 69.7428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.13305341839, Press = 3.7500745153419 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -42817.133 -42817.133 -43078.95 -43078.95 253.21948 253.21948 164271.57 164271.57 -0.97893286 -0.97893286 11000 -42818.124 -42818.124 -43078.306 -43078.306 251.63868 251.63868 164180.35 164180.35 435.62101 435.62101 Loop time of 4907.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.018 ns/day, 1363.290 hours/ns, 0.204 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4907.4 | 4907.4 | 4907.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075682 | 0.075682 | 0.075682 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31909 | 0.31909 | 0.31909 | 0.0 | 0.01 Other | | 0.07214 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8140 ave 8140 max 8140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557822 ave 557822 max 557822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557822 Ave neighs/atom = 69.7278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.082536184823, Press = 5.89822219521837 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -42818.124 -42818.124 -43078.306 -43078.306 251.63868 251.63868 164180.35 164180.35 435.62101 435.62101 12000 -42821.165 -42821.165 -43078.84 -43078.84 249.21376 249.21376 164362.24 164362.24 -505.7075 -505.7075 Loop time of 4428.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.020 ns/day, 1230.069 hours/ns, 0.226 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4427.9 | 4427.9 | 4427.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055378 | 0.055378 | 0.055378 | 0.0 | 0.00 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.29725 | 0.29725 | 0.29725 | | 0.0 | 0.01 Other | | 0.03201 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8122 ave 8122 max 8122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556332 ave 556332 max 556332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556332 Ave neighs/atom = 69.5415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.955704612293, Press = 0.5581201596437 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -42691.097 -42691.097 -43019.186 -43019.186 317.31602 317.31602 164327.83 164327.83 9.4718423 9.4718423 13000 -42691.973 -42691.973 -43013.547 -43013.547 311.01416 311.01416 164354.73 164354.73 -228.03424 -228.03424 Loop time of 4419.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.020 ns/day, 1227.545 hours/ns, 0.226 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4418.7 | 4418.7 | 4418.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075712 | 0.075712 | 0.075712 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.31635 | 0.31635 | 0.31635 | 0.0 | 0.01 Other | | 0.03171 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8119 ave 8119 max 8119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556722 ave 556722 max 556722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556722 Ave neighs/atom = 69.5902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.938840006536, Press = 0.670801711722531 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -42691.973 -42691.973 -43013.547 -43013.547 311.01416 311.01416 164354.73 164354.73 -228.03424 -228.03424 14000 -42689.722 -42689.722 -43020.35 -43020.35 319.77134 319.77134 164308.51 164308.51 144.40067 144.40067 Loop time of 6192.35 on 1 procs for 1000 steps with 8000 atoms Performance: 0.014 ns/day, 1720.098 hours/ns, 0.161 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6191.9 | 6191.9 | 6191.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095178 | 0.095178 | 0.095178 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35641 | 0.35641 | 0.35641 | 0.0 | 0.01 Other | | 0.03167 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8035 ave 8035 max 8035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556364 ave 556364 max 556364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556364 Ave neighs/atom = 69.5455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.068298323598, Press = 1.10509272077982 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -42689.722 -42689.722 -43020.35 -43020.35 319.77134 319.77134 164308.51 164308.51 144.40067 144.40067 15000 -42693.928 -42693.928 -43012.358 -43012.358 307.97386 307.97386 164333.65 164333.65 -106.20219 -106.20219 Loop time of 8026.24 on 1 procs for 1000 steps with 8000 atoms Performance: 0.011 ns/day, 2229.511 hours/ns, 0.125 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8025.4 | 8025.4 | 8025.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17564 | 0.17564 | 0.17564 | 0.0 | 0.00 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.63564 | 0.63564 | 0.63564 | 0.0 | 0.01 Other | | 0.0717 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556610 ave 556610 max 556610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556610 Ave neighs/atom = 69.5763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.088262502273, Press = -1.49262064210583 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -42693.928 -42693.928 -43012.358 -43012.358 307.97386 307.97386 164333.65 164333.65 -106.20219 -106.20219 16000 -42684.292 -42684.292 -43013.574 -43013.574 318.4692 318.4692 164443.67 164443.67 -585.90055 -585.90055 Loop time of 7660.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.011 ns/day, 2127.869 hours/ns, 0.131 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7659.6 | 7659.6 | 7659.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075853 | 0.075853 | 0.075853 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.58616 | 0.58616 | 0.58616 | 0.0 | 0.01 Other | | 0.07181 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8103 ave 8103 max 8103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556288 ave 556288 max 556288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556288 Ave neighs/atom = 69.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.129514648095, Press = 0.868866554191414 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -42684.292 -42684.292 -43013.574 -43013.574 318.4692 318.4692 164443.67 164443.67 -585.90055 -585.90055 17000 -42695.867 -42695.867 -43018.526 -43018.526 312.06457 312.06457 164194.89 164194.89 697.663 697.663 Loop time of 6960.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.012 ns/day, 1933.600 hours/ns, 0.144 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 | 6960.2 | 6960.2 | 6960.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095822 | 0.095822 | 0.095822 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.62952 | 0.62952 | 0.62952 | 0.0 | 0.01 Other | | 0.05283 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8086 ave 8086 max 8086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556152 ave 556152 max 556152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556152 Ave neighs/atom = 69.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.206840988114, Press = 0.308409455324942 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -42695.867 -42695.867 -43018.526 -43018.526 312.06457 312.06457 164194.89 164194.89 697.663 697.663 18000 -42690.779 -42690.779 -43016.007 -43016.007 314.54857 314.54857 164430.32 164430.32 -496.66076 -496.66076 Loop time of 6122.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.014 ns/day, 1700.670 hours/ns, 0.163 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6121.9 | 6121.9 | 6121.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076034 | 0.076034 | 0.076034 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.42979 | 0.42979 | 0.42979 | 0.0 | 0.01 Other | | 0.05192 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8123 ave 8123 max 8123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557098 ave 557098 max 557098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557098 Ave neighs/atom = 69.6372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.239408799391, Press = -0.336030426069128 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -42690.779 -42690.779 -43016.007 -43016.007 314.54857 314.54857 164430.32 164430.32 -496.66076 -496.66076 19000 -42697.745 -42697.745 -43016.097 -43016.097 307.89862 307.89862 164345.14 164345.14 -175.50945 -175.50945 Loop time of 5034.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.017 ns/day, 1398.481 hours/ns, 0.199 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5034.1 | 5034.1 | 5034.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075848 | 0.075848 | 0.075848 | 0.0 | 0.00 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.29909 | 0.29909 | 0.29909 | 0.0 | 0.01 Other | | 0.05208 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8079 ave 8079 max 8079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556178 ave 556178 max 556178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556178 Ave neighs/atom = 69.5222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.245954727792, Press = 1.14132588444335 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -42697.745 -42697.745 -43016.097 -43016.097 307.89862 307.89862 164345.14 164345.14 -175.50945 -175.50945 20000 -42686.087 -42686.087 -43014.409 -43014.409 317.54023 317.54023 164318.25 164318.25 94.843209 94.843209 Loop time of 4421.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.020 ns/day, 1228.061 hours/ns, 0.226 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4420.6 | 4420.6 | 4420.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075282 | 0.075282 | 0.075282 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.33509 | 0.33509 | 0.33509 | 0.0 | 0.01 Other | | 0.03179 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8073 ave 8073 max 8073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556454 ave 556454 max 556454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556454 Ave neighs/atom = 69.5567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.289005931955, Press = -0.487966577338033 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -42686.087 -42686.087 -43014.409 -43014.409 317.54023 317.54023 164318.25 164318.25 94.843209 94.843209 21000 -42691.75 -42691.75 -43018.855 -43018.855 316.36465 316.36465 164309.61 164309.61 81.359337 81.359337 Loop time of 4002.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.022 ns/day, 1111.692 hours/ns, 0.250 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4001.7 | 4001.7 | 4001.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055741 | 0.055741 | 0.055741 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29677 | 0.29677 | 0.29677 | 0.0 | 0.01 Other | | 0.03173 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8078 ave 8078 max 8078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556484 ave 556484 max 556484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556484 Ave neighs/atom = 69.5605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.342769421423, Press = 0.219268800741902 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -42691.75 -42691.75 -43018.855 -43018.855 316.36465 316.36465 164309.61 164309.61 81.359337 81.359337 22000 -42693.149 -42693.149 -43019.811 -43019.811 315.93522 315.93522 164307.71 164307.71 235.09432 235.09432 Loop time of 4000.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.022 ns/day, 1111.166 hours/ns, 0.250 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3999.8 | 3999.8 | 3999.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055754 | 0.055754 | 0.055754 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29755 | 0.29755 | 0.29755 | 0.0 | 0.01 Other | | 0.032 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8121 ave 8121 max 8121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556772 ave 556772 max 556772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556772 Ave neighs/atom = 69.5965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.316377824183, Press = 0.570638399396958 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -42693.149 -42693.149 -43019.811 -43019.811 315.93522 315.93522 164307.71 164307.71 235.09432 235.09432 23000 -42692.535 -42692.535 -43020.977 -43020.977 317.65741 317.65741 164352.59 164352.59 -66.645741 -66.645741 Loop time of 4001.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.022 ns/day, 1111.507 hours/ns, 0.250 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4001 | 4001 | 4001 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055929 | 0.055929 | 0.055929 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30128 | 0.30128 | 0.30128 | 0.0 | 0.01 Other | | 0.03176 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556918 ave 556918 max 556918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556918 Ave neighs/atom = 69.6148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.301642361124, Press = 0.463748411569158 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -42692.535 -42692.535 -43020.977 -43020.977 317.65741 317.65741 164352.59 164352.59 -66.645741 -66.645741 24000 -42688.712 -42688.712 -43012.333 -43012.333 312.99474 312.99474 164182.48 164182.48 884.00926 884.00926 Loop time of 4012.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.022 ns/day, 1114.706 hours/ns, 0.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4012.6 | 4012.6 | 4012.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055752 | 0.055752 | 0.055752 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.29783 | 0.29783 | 0.29783 | 0.0 | 0.01 Other | | 0.03183 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556666 ave 556666 max 556666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556666 Ave neighs/atom = 69.5833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.279271645958, Press = 0.231982859329048 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -42688.712 -42688.712 -43012.333 -43012.333 312.99474 312.99474 164182.48 164182.48 884.00926 884.00926 25000 -42692.423 -42692.423 -43020.658 -43020.658 317.4563 317.4563 164490.77 164490.77 -742.62871 -742.62871 Loop time of 4033.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.021 ns/day, 1120.414 hours/ns, 0.248 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 | 4033.1 | 4033.1 | 4033.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055185 | 0.055185 | 0.055185 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29972 | 0.29972 | 0.29972 | 0.0 | 0.01 Other | | 0.03168 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8130 ave 8130 max 8130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556994 ave 556994 max 556994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556994 Ave neighs/atom = 69.6243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.328289204413, Press = -0.739275062096554 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -42692.423 -42692.423 -43020.658 -43020.658 317.4563 317.4563 164490.77 164490.77 -742.62871 -742.62871 26000 -42687.845 -42687.845 -43019.301 -43019.301 320.57212 320.57212 164291.93 164291.93 296.88933 296.88933 Loop time of 4019.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.021 ns/day, 1116.610 hours/ns, 0.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4019.4 | 4019.4 | 4019.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056276 | 0.056276 | 0.056276 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29933 | 0.29933 | 0.29933 | 0.0 | 0.01 Other | | 0.03192 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8129 ave 8129 max 8129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556434 ave 556434 max 556434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556434 Ave neighs/atom = 69.5542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.337178295097, Press = 1.29850504000306 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -42687.845 -42687.845 -43019.301 -43019.301 320.57212 40.48 164240.48 156.29701 156.29701 27000 -42821.382 -42821.382 -43080.625 -43080.625 250.7303 250.7303 164307.98 164307.98 -200.61731 -200.61731 Loop time of 4005.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.022 ns/day, 1112.649 hours/ns, 0.250 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4005.2 | 4005.2 | 4005.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055485 | 0.055485 | 0.055485 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29684 | 0.29684 | 0.29684 | 0.0 | 0.01 Other | | 0.03144 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8150 ave 8150 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558172 ave 558172 max 558172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558172 Ave neighs/atom = 69.7715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.053618937006, Press = 1.18817255987189 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -42821.382 -42821.382 -43080.625 -43080.625 250.7303 250.7303 164307.98 164307.98 -200.61731 -200.61731 28000 -42818.212 -42818.212 -43080.416 -43080.416 253.59397 253.59397 164344.37 164344.37 -373.34249 -373.34249 Loop time of 3762.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.023 ns/day, 1045.269 hours/ns, 0.266 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3762.6 | 3762.6 | 3762.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054188 | 0.054188 | 0.054188 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28918 | 0.28918 | 0.28918 | 0.0 | 0.01 Other | | 0.03067 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8130 ave 8130 max 8130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557956 ave 557956 max 557956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557956 Ave neighs/atom = 69.7445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.092319570476, Press = 1.34550082155451 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -42818.212 -42818.212 -43080.416 -43080.416 253.59397 253.59397 164344.37 164344.37 -373.34249 -373.34249 29000 -42818.601 -42818.601 -43082.236 -43082.236 254.97789 254.97789 164307.19 164307.19 -94.723162 -94.723162 Loop time of 4489.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.019 ns/day, 1247.209 hours/ns, 0.223 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 | 4489.6 | 4489.6 | 4489.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054188 | 0.054188 | 0.054188 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29311 | 0.29311 | 0.29311 | 0.0 | 0.01 Other | | 0.03106 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8110 ave 8110 max 8110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557868 ave 557868 max 557868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557868 Ave neighs/atom = 69.7335 Neighbor list builds = 0 Dangerous builds = 0 164275.345981068 LAMMPS calculation completed