LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.37136 5.37136 5.37136 Created orthogonal box = (0 0 0) to (53.7136 53.7136 53.7136) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.00029707 secs Initial system volume: 154971.40949241 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 7.04 | 7.04 | 7.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6567.4733 -6567.4733 -6632.885 -6632.885 253.15 253.15 154971.41 154971.41 450.84129 450.84129 1000 -6553.777 -6553.777 -6614.4037 -6614.4037 234.63163 234.63163 155893.31 155893.31 -793.26069 -793.26069 Loop time of 37.5689 on 1 procs for 1000 steps with 2000 atoms Performance: 2.300 ns/day, 10.436 hours/ns, 26.618 timesteps/s 24.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.738 | 36.738 | 36.738 | 0.0 | 97.79 Neigh | 0.18874 | 0.18874 | 0.18874 | 0.0 | 0.50 Comm | 0.18657 | 0.18657 | 0.18657 | 0.0 | 0.50 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.41958 | 0.41958 | 0.41958 | 0.0 | 1.12 Other | | 0.0355 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 950710 ave 950710 max 950710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 950710 Ave neighs/atom = 475.355 Neighbor list builds = 2 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) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6553.777 -6553.777 -6614.4037 -6614.4037 234.63163 234.63163 155893.31 155893.31 -793.26069 -793.26069 2000 -6574.4213 -6574.4213 -6641.1809 -6641.1809 258.36663 258.36663 155305.25 155305.25 248.67195 248.67195 Loop time of 41.6159 on 1 procs for 1000 steps with 2000 atoms Performance: 2.076 ns/day, 11.560 hours/ns, 24.029 timesteps/s 23.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.955 | 40.955 | 40.955 | 0.0 | 98.41 Neigh | 0.18117 | 0.18117 | 0.18117 | 0.0 | 0.44 Comm | 0.27707 | 0.27707 | 0.27707 | 0.0 | 0.67 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18767 | 0.18767 | 0.18767 | 0.0 | 0.45 Other | | 0.01533 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8765 ave 8765 max 8765 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: 949032 ave 949032 max 949032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 949032 Ave neighs/atom = 474.516 Neighbor list builds = 2 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) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6545.9883 -6545.9883 -6626.7246 -6626.7246 312.45791 312.45791 155599.41 155599.41 135.98267 135.98267 3000 -6592.0058 -6592.0058 -6674.9052 -6674.9052 320.82922 320.82922 155103.79 155103.79 -44.967673 -44.967673 Loop time of 40.5033 on 1 procs for 1000 steps with 2000 atoms Performance: 2.133 ns/day, 11.251 hours/ns, 24.689 timesteps/s 23.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.579 | 39.579 | 39.579 | 0.0 | 97.72 Neigh | 0.28582 | 0.28582 | 0.28582 | 0.0 | 0.71 Comm | 0.23664 | 0.23664 | 0.23664 | 0.0 | 0.58 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31651 | 0.31651 | 0.31651 | 0.0 | 0.78 Other | | 0.08478 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8920 ave 8920 max 8920 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: 942236 ave 942236 max 942236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942236 Ave neighs/atom = 471.118 Neighbor list builds = 3 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) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6592.0058 -6592.0058 -6674.9052 -6674.9052 320.82922 320.82922 155103.79 155103.79 -44.967673 -44.967673 4000 -6602.0409 -6602.0409 -6682.7868 -6682.7868 312.49505 312.49505 155003.11 155003.11 -50.460838 -50.460838 Loop time of 39.1762 on 1 procs for 1000 steps with 2000 atoms Performance: 2.205 ns/day, 10.882 hours/ns, 25.526 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.036 | 38.036 | 38.036 | 0.0 | 97.09 Neigh | 0.38051 | 0.38051 | 0.38051 | 0.0 | 0.97 Comm | 0.35697 | 0.35697 | 0.35697 | 0.0 | 0.91 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.32744 | 0.32744 | 0.32744 | 0.0 | 0.84 Other | | 0.07502 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8971 ave 8971 max 8971 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: 943114 ave 943114 max 943114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943114 Ave neighs/atom = 471.557 Neighbor list builds = 4 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) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6602.0409 -6602.0409 -6682.7868 -6682.7868 312.49505 312.49505 155003.11 155003.11 -50.460838 -50.460838 5000 -6603.9762 -6603.9762 -6685.7078 -6685.7078 316.30976 316.30976 155119.77 155119.77 -591.13728 -591.13728 Loop time of 38.1901 on 1 procs for 1000 steps with 2000 atoms Performance: 2.262 ns/day, 10.608 hours/ns, 26.185 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.653 | 36.653 | 36.653 | 0.0 | 97.27 Neigh | 0.24997 | 0.24997 | 0.24997 | 0.0 | 0.66 Comm | 0.27404 | 0.27404 | 0.27404 | 0.0 | 0.73 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.39975 | 0.39975 | 0.39975 | 0.0 | 1.06 Other | | 0.1058 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8965 ave 8965 max 8965 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: 943482 ave 943482 max 943482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943482 Ave neighs/atom = 471.741 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 335.11919296355, Press = -3.96838177766585 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6594.7386 -6594.7386 -6682.4773 -6682.4773 339.55783 339.55783 155147.36 155147.36 -436.63416 -436.63416 6000 -6599.187 -6599.187 -6685.3518 -6685.3518 333.46701 333.46701 154884.59 154884.59 442.23089 442.23089 Loop time of 36.5074 on 1 procs for 1000 steps with 2000 atoms Performance: 2.367 ns/day, 10.141 hours/ns, 27.392 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.409 | 35.409 | 35.409 | 0.0 | 96.99 Neigh | 0.16172 | 0.16172 | 0.16172 | 0.0 | 0.44 Comm | 0.34636 | 0.34636 | 0.34636 | 0.0 | 0.95 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.52144 | 0.52144 | 0.52144 | 0.0 | 1.43 Other | | 0.06896 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8997 ave 8997 max 8997 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: 943868 ave 943868 max 943868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943868 Ave neighs/atom = 471.934 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 333.255250552739, Press = 3.31274091367719 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6599.187 -6599.187 -6685.3518 -6685.3518 333.46701 333.46701 154884.59 154884.59 442.23089 442.23089 7000 -6595.6663 -6595.6663 -6682.1742 -6682.1742 334.79469 334.79469 155050.68 155050.68 -49.965295 -49.965295 Loop time of 35.5008 on 1 procs for 1000 steps with 2000 atoms Performance: 2.434 ns/day, 9.861 hours/ns, 28.168 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.663 | 34.663 | 34.663 | 0.0 | 97.64 Neigh | 0.073133 | 0.073133 | 0.073133 | 0.0 | 0.21 Comm | 0.30729 | 0.30729 | 0.30729 | 0.0 | 0.87 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.41154 | 0.41154 | 0.41154 | 0.0 | 1.16 Other | | 0.04627 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8950 ave 8950 max 8950 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: 946760 ave 946760 max 946760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946760 Ave neighs/atom = 473.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.921469054861, Press = 1.27020832839128 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6637.0302 -6637.0302 -6701.9632 -6701.9632 251.29718 251.29718 154720.27 154720.27 26.354703 26.354703 8000 -6636.0038 -6636.0038 -6703.4635 -6703.4635 261.07636 261.07636 154496.69 154496.69 726.72524 726.72524 Loop time of 36.9269 on 1 procs for 1000 steps with 2000 atoms Performance: 2.340 ns/day, 10.257 hours/ns, 27.081 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.273 | 36.273 | 36.273 | 0.0 | 98.23 Neigh | 0.084059 | 0.084059 | 0.084059 | 0.0 | 0.23 Comm | 0.19898 | 0.19898 | 0.19898 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.3251 | 0.3251 | 0.3251 | 0.0 | 0.88 Other | | 0.04581 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9037 ave 9037 max 9037 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: 946140 ave 946140 max 946140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946140 Ave neighs/atom = 473.07 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 253.427843781125, Press = -0.339090130610351 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6636.0038 -6636.0038 -6703.4635 -6703.4635 261.07636 261.07636 154496.69 154496.69 726.72524 726.72524 9000 -6643.3879 -6643.3879 -6707.5682 -6707.5682 248.38435 248.38435 154768.16 154768.16 -473.28452 -473.28452 Loop time of 39.2097 on 1 procs for 1000 steps with 2000 atoms Performance: 2.204 ns/day, 10.892 hours/ns, 25.504 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.267 | 38.267 | 38.267 | 0.0 | 97.60 Neigh | 0.19413 | 0.19413 | 0.19413 | 0.0 | 0.50 Comm | 0.086782 | 0.086782 | 0.086782 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.61567 | 0.61567 | 0.61567 | 0.0 | 1.57 Other | | 0.04612 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9010 ave 9010 max 9010 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: 946174 ave 946174 max 946174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946174 Ave neighs/atom = 473.087 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.47547051186, Press = -0.831931657156498 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6643.3879 -6643.3879 -6707.5682 -6707.5682 248.38435 248.38435 154768.16 154768.16 -473.28452 -473.28452 10000 -6639.2291 -6639.2291 -6704.0527 -670682.9974 336.40265 336.40265 155089.56 155089.56 -186.19869 -186.19869 Loop time of 38.5538 on 1 procs for 1000 steps with 2000 atoms Performance: 2.241 ns/day, 10.709 hours/ns, 25.938 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.833 | 37.833 | 37.833 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33861 | 0.33861 | 0.33861 | 0.0 | 0.88 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.36582 | 0.36582 | 0.36582 | 0.0 | 0.95 Other | | 0.01618 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8974 ave 8974 max 8974 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: 943228 ave 943228 max 943228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943228 Ave neighs/atom = 471.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.982651338767, Press = -0.586274201291588 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6596.074 -6596.074 -6682.9974 -6682.9974 336.40265 336.40265 155089.56 155089.56 -186.19869 -186.19869 11000 -6596.8433 -6596.8433 -6682.2554 -6682.2554 330.55366 330.55366 154950.18 154950.18 330.75082 330.75082 Loop time of 37.4464 on 1 procs for 1000 steps with 2000 atoms Performance: 2.307 ns/day, 10.402 hours/ns, 26.705 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.893 | 36.893 | 36.893 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.286 | 0.286 | 0.286 | 0.0 | 0.76 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2519 | 0.2519 | 0.2519 | 0.0 | 0.67 Other | | 0.01541 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8982 ave 8982 max 8982 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: 943274 ave 943274 max 943274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943274 Ave neighs/atom = 471.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897220812176, Press = 1.35492380306285 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6596.8433 -6596.8433 -6682.2554 -6682.2554 330.55366 330.55366 154950.18 154950.18 330.75082 330.75082 12000 -6599.8511 -6599.8511 -6684.9625 -6684.9625 329.38978 329.38978 155139.97 155139.97 -503.41183 -503.41183 Loop time of 35.8587 on 1 procs for 1000 steps with 2000 atoms Performance: 2.409 ns/day, 9.961 hours/ns, 27.887 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.232 | 35.232 | 35.232 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22673 | 0.22673 | 0.22673 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31404 | 0.31404 | 0. | 0.34295 | 0.0 | 0.94 Other | | 0.1061 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9033 ave 9033 max 9033 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: 945934 ave 945934 max 945934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945934 Ave neighs/atom = 472.967 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.228276973882, Press = 0.4829253100969 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6637.5028 -6637.5028 -6709.1632 -6709.1632 277.33294 277.33294 154732.05 154732.05 -383.76451 -383.76451 13000 -6641.3877 -6641.3877 -6712.08 -6712.08 273.5862 273.5862 154508.7 154508.7 283.98646 283.98646 Loop time of 37.7472 on 1 procs for 1000 steps with 2000 atoms Performance: 2.289 ns/day, 10.485 hours/ns, 26.492 timesteps/s 24.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.062 | 37.062 | 37.062 | 0.0 | 98.18 Neigh | 0.14219 | 0.14219 | 0.14219 | 0.0 | 0.38 Comm | 0.14598 | 0.14598 | 0.14598 | 0.0 | 0.39 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.38128 | 0.38128 | 0.38128 | 0.0 | 1.01 Other | | 0.01587 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9033 ave 9033 max 9033 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: 945876 ave 945876 max 945876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945876 Ave neighs/atom = 472.938 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.389133901704, Press = -1.20327930323005 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6641.3877 -6641.3877 -6712.08 -6712.08 273.5862 273.5862 154508.7 154508.7 283.98646 283.98646 14000 -6645.4985 -6645.4985 -6714.43 -6714.43 266.77188 266.77188 154548.57 154548.57 -49.588356 -49.588356 Loop time of 38.9422 on 1 procs for 1000 steps with 2000 atoms Performance: 2.219 ns/day, 10.817 hours/ns, 25.679 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.277 | 38.277 | 38.277 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13682 | 0.13682 | 0.13682 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.48273 | 0.48273 | 0.48273 | 0.0 | 1.24 Other | | 0.04553 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9038 ave 9038 max 9038 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: 945854 ave 945854 max 945854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945854 Ave neighs/atom = 472.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.380767721263, Press = 1.02467261388513 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6641.5161 -6641.5161 -6707.0355 -6707.0355 253.5669 253.5669 154616.65 154616.65 218.67292 218.67292 15000 -6641.2452 -6641.2452 -6705.2941 -6705.2941 247.87592 247.87592 154645.16 154645.16 171.31088 171.31088 Loop time of 36.4443 on 1 procs for 1000 steps with 2000 atoms Performance: 2.371 ns/day, 10.123 hours/ns, 27.439 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.833 | 35.833 | 35.833 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16536 | 0.16536 | 0.16536 | 0.0 | 0.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.36069 | 0.36069 | 0.36069 | 0.0 | 0.99 Other | | 0.08527 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9030 ave 9030 max 9030 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: 945204 ave 945204 max 945204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945204 Ave neighs/atom = 472.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.859112049548, Press = 0.211921246840147 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6641.2452 -6641.2452 -6705.2941 -6705.2941 247.87592 247.87592 154645.16 154645.16 171.31088 171.31088 16000 -6642.4979 -6642.4979 -6705.6759 -6705.6759 244.50545 244.50545 154739.81 154739.81 -180.36916 -180.36916 Loop time of 34.1424 on 1 procs for 1000 steps with 2000 atoms Performance: 2.531 ns/day, 9.484 hours/ns, 29.289 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.515 | 33.515 | 33.515 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15672 | 0.15672 | 0.15672 | 0.0 | 0.46 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.42487 | 0.42487 | 0.42487 | 0.0 | 1.24 Other | | 0.04534 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9036 ave 9036 max 9036 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: 945198 ave 945198 max 945198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945198 Ave neighs/atom = 472.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.103643052082, Press = -0.693347226431785 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6642.4979 -6642.4979 -6705.6759 -6705.6759 244.50545 244.50545 154739.81 154739.81 -180.36916 -180.36916 17000 -6639.2164 -6639.2164 -6704.726 -6704.726 253.52912 253.52912 154903.46 154903.46 -720.56116 -720.56116 Loop time of 31.7726 on 1 procs for 1000 steps with 2000 atoms Performance: 2.719 ns/day, 8.826 hours/ns, 31.474 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.326 | 32.556 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20778 | 0.20778 | 0.20778 | 0.0 | 0.63 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.32585 | 0.32585 | 0.32585 | 0.0 | 0.98 Other | | 0.04623 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8973 ave 8973 max 8973 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: 944904 ave 944904 max 944904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944904 Ave neighs/atom = 472.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.229445784757, Press = 0.393544573406591 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6607.1606 -6607.1606 -6687.0698 -6687.0698 309.25678 309.25678 154990.72 154990.72 -101.81227 -101.81227 18000 -6603.7289 -6603.7289 -6687.3704 -6687.3704 323.70119 323.70119 154975.58 154975.58 -21.696368 -21.696368 Loop time of 30.7753 on 1 procs for 1000 steps with 2000 atoms Performance: 2.807 ns/day, 8.549 hours/ns, 32.494 timesteps/s 29.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.347 | 30.347 | 30.347 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17529 | 0.17529 | 0.17529 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17106 | 0.17106 | 0.17106 | 0.0 | 0.56 Other | | 0.08212 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8974 ave 8974 max 8974 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: 944202 ave 944202 max 944202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944202 Ave neighs/atom = 472.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.14011263815, Press = 1.09126947338926 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6603.7289 -6603.7289 -6687.3704 -6687.3704 323.70119 323.70119 154975.58 154975.58 -21.696368 -21.696368 19000 -6606.6802 -6606.6802 -6685.6843 -6685.6843 305.75425 305.75425 154824.62 154824.62 554.09389 554.09389 Loop time of 30.8838 on 1 procs for 1000 steps with 2000 atoms Performance: 2.798 ns/day, 8.579 hours/ns, 32.379 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.303 | 30.303 | 30.303 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20519 | 0.20519 | 0.20519 | 0.0 | 0.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32071 | 0.32071 | 0.32071 | 0.0 | 1.04 Other | | 0.05536 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8968 ave 8968 max 8968 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: 944128 ave 944128 max 944128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944128 Ave neighs/atom = 472.064 Neighbor list builds = 0 Dangerous builds rous builds = 0 flag: Temp = 333.0828563423, Press = 1.24692060984265 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6599.3182 -6599.3182 -6681.071 -6681.071 316.39187 316.39187 154991.69 154991.69 246.88173 246.88173 20000 -6594.3264 -6594.3264 -6679.2274 -6679.2274 328.57575 328.57575 155032.43 155032.43 175.76407 175.76407 Loop time of 31.2224 on 1 procs for 1000 steps with 2000 atoms Performance: 2.767 ns/day, 8.673 hours/ns, 32.028 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.637 | 30.637 | 30.637 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22835 | 0.22835 | 0.22835 | 0.0 | 0.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29031 | 0.29031 | 0.29031 | 0.0 | 0.93 Other | | 0.06635 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8981 ave 8981 max 8981 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: 943580 ave 943580 max 943580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943580 Ave neighs/atom = 471.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916897832119, Press = -0.048613155511671 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6594.3264 -6594.3264 -6679.2274 -6679.2274 328.57575 328.57575 155032.43 155032.43 175.76407 175.76407 21000 -6593.3277 -6593.3277 -6681.5775 -6681.5775 341.53578 341.53578 155070.04 155070.04 -7.6282006 -7.6282006 Loop time of 30.368 on 1 procs for 1000 steps with 2000 atoms Performance: 2.845 ns/day, 8.436 hours/ns, 32.929 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.905 | 29.905 | 29.905 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21117 | 0.21117 | 0.21117 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19484 | 0.19484 | 0.19484 | 0.0 | 0.64 Other | | 0.05683 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8948 ave 8948 max 8948 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: 943904 ave 943904 max 943904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943904 Ave neighs/atom = 471.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936911673518, Press = 0.0813015399450331 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6593.3277 -6593.3277 -6681.5775 -6681.5775 341.53578 341.53578 155070.04 155070.04 -7.6282006 -7.6282006 22000 -6599.5034 -6599.5034 -6683.7149 -6683.7149 325.90734 325.90734 155178.16 155178.16 -584.59662 -584.59662 Loop time of 30.6216 on 1 procs for 1000 steps with 2000 atoms Performance: 2.822 ns/day, 8.506 hours/ns, 32.657 timesteps/s 29.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.208 | 30.208 | 30.208 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15586 | 0.15586 | 0.15586 | 0.0 | 0.51 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24201 | 0.24201 | 0.24201 | 0.0 | 0.79 Other | | 0.01548 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 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: 943346 ave 943346 max 943346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943346 Ave neighs/atom = 471.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.989912920628, Press = -0.440607774299417 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6599.5034 -6599.5034 -6683.7149 -6683.7149 325.90734 325.90734 155178.16 155178.16 -584.59662 -584.59662 23000 -6593.3199 -6593.3199 -6683.842 -6683.842 350.32977 350.32977 154850.14 154850.14 669.01633 669.01633 Loop time of 28.2094 on 1 procs for 1000 steps with 2000 atoms Performance: 3.063 ns/day, 7.836 hours/ns, 35.449 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.638 | 27.638 | 27.638 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20571 | 0.20571 | 0.20571 | 0.0 | 0.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.35041 | 0.35041 | 0.35041 | 0.0 | 1.24 Other | | 0.01536 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8960 ave 8960 max 8960 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: 942912 ave 942912 max 942912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942912 Ave neighs/atom = 471.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903076204916, Press = 1.13272231682262 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6593.3199 -6593.3199 -6683.842 -6683.842 350.32977 350.32977 154850.14 154850.14 669.01633 669.01633 24000 -6597.9407 -6597.9407 -6683.9844 -6683.9844 332.99802 332.99802 154985.68 154985.68 135.27734 135.27734 Loop time of 28.8779 on 1 procs for 1000 steps with 2000 atoms Performance: 2.992 ns/day, 8.022 hours/ns, 34.629 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.348 | 28.348 | 28.348 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18537 | 0.18537 | 0.18537 | 0.0 | 0.64 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.3092 | 0.3092 | 0.3092 | 0.0 | 1.07 Other | | 0.03541 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8974 ave 8974 max 8974 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: 945046 ave 945046 max 945046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945046 Ave neighs/atom = 472.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.784447027715, Press = -0.124284591181731 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6597.9407 -6597.9407 -6683.9844 -6683.9844 332.99802 332.99802 154985.68 154985.68 135.27734 135.27734 25000 -6596.1816 -6596.1816 -6680.7921 -6680.7921 327.45121 327.45121 155117.21 155117.21 -138.05398 -138.05398 Loop time of 28.7009 on 1 procs for 1000 steps with 2000 atoms Performance: 3.010 ns/day, 7.972 hours/ns, 34.842 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.354 | 28.354 | 28.354 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18554 | 0.18554 | 0.18554 | 0.0 | 0.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14597 | 0.14597 | 0.14597 | 0.0 | 0.51 Other | | 0.01548 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8965 ave 8965 max 8965 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: 943908 ave 943908 max 943908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943908 Ave neighs/atom = 471.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.701717812118, Press = 0.196220198594732 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6596.1816 -6596.1816 -6680.7921 -6680.7921 327.45121 327.45121 155117.21 155117.21 -138.05398 -138.05398 26000 -6596.8432 -6596.8432 -6681.4796 -6681.4796 327.55175 327.55175 155067.59 155067.59 -61.80916 -61.80916 Loop time of 27.6337 on 1 procs for 1000 steps with 2000 atoms Performance: 3.127 ns/day, 7.676 hours/ns, 36.188 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.965 | 26.965 | 26.965 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29497 | 0.29497 | 0.29497 | 0.0 | 1.07 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.30984 | 0.30984 | 0.30984 | 0.0 | 1.12 Other | | 0.06354 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8972 ave 8972 max 8972 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: 942552 ave 942552 max 942552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942552 Ave neighs/atom = 471.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.804506712175, Press = -0.288137682605235 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6596.8432 -6596.8432 -6681.4796 -6681.4796 327.55175 327.55175 155067.59 155067.59 -61.80916 -61.80916 27000 -6592.507 -6592.507 -6678.5138 -6678.5138 332.85524 332.85524 154982.72 154982.72 427.41182 427.41182 Loop time of 27.7473 on 1 procs for 1000 steps with 2000 atoms Performance: 3.114 ns/day, 7.708 hours/ns, 36.040 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.349 | 27.349 | 27.349 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16504 | 0.16504 | 0.16504 | 0.0 | 0.59 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.21757 | 0.21757 | 0.21757 | 0.0 | 0.78 Other | | 0.01532 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8948 ave 8948 max 8948 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: 943402 ave 943402 max 943402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943402 Ave neighs/atom = 471.701 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.912615907339, Press = 0.180884950000074 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -6592.507 -6592.507 -6678.5138 -6678.5138 332.85524 332.85524 154982.72 154982.72 427.41182 427.41182 28000 -6595.045 -6595.045 -6681.2208 -6681.2208 333.50934 333.50934 155384.03 155384.03 -1147.9353 -1147.9353 Loop time of 27.3857 on 1 procs for 1000 steps with 2000 atoms Performance: 3.155 ns/day, 7.607 hours/ns, 36.515 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.881 | 26.881 | 26.881 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20732 | 0.20732 | 0.20732 | 0.0 | 0.76 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27265 | 0.27265 | 0.27265 | 0.0 | 1.00 Other | | 0.02463 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8990 ave 8990 max 8990 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: 943964 ave 943964 max 943964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943964 Ave neighs/atom = 471.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.056813731759, Press = 0.245705046067339 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -6595.045 -6595.045 -6681.2208 -6681.2208 333.50934 333.50934 155384.03 155384.03 -1147.9353 -1147.9353 29000 -6599.1686 -6599.1686 -6683.9382 -6683.9382 328.06705 328.06705 155011.65 155011.65 12.689891 12.689891 Loop time of 30.5845 on 1 procs for 1000 steps with 2000 atoms Performance: 2.825 ns/day, 8.496 hours/ns, 32.696 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.011 | 30.011 | 30.011 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19611 | 0.19611 | 0.19611 | 0.0 | 0.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24143 | 0.24143 | 0.24143 | 0.0 | 0.79 Other | | 0.1361 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8928 ave 8928 max 8928 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: 941438 ave 941438 max 941438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941438 Ave neighs/atom = 470.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.047009010543, Press = -0.352704708664811 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -6599.1686 -6599.1686 -6683.9382 -6683.9382 328.06705 328.06705 155011.65 155011.65 12.689891 12.689891 30000 -6589.5749 -6589.5749 -6679.2517 -6679.2517 347.05835 347.05835 155021.55 155021.55 299.78992 299.78992 Loop time of 28.5572 on 1 procs for 1000 steps with 2000 atoms Performance: 3.026 ns/day, 7.933 hours/ns, 35.017 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.912 | 27.912 | 27.912 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20618 | 0.20618 | 0.20618 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37302 | 0.37302 | 0.37302 | 0.0 | 1.31 Other | | 0.06553 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8987 ave 8987 max 8987 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: 944256 ave 944256 max 944256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944256 Ave neighs/atom = 472.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.063968459189, Press = 0.631689445413328 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -6589.5749 -6589.5749 -6679.2517 -6679.2517 347.05835 347.05835 155021.55 155021.55 299.78992 299.78992 31000 -6596.1557 -6596.1557 -6682.8374 -6682.8374 335.46717 335.46717 155208.64 155208.64 -609.44522 -609.44522 Loop time of 26.5634 on 1 procs for 1000 steps with 2000 atoms Performance: 3.253 ns/day, 7.379 hours/ns, 37.646 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.168 | 26.168 | 26.168 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16547 | 0.16547 | 0.16547 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21446 | 0.21446 | 0.21446 | 0.0 | 0.81 Other | | 0.0152 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8979 ave 8979 max 8979 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: 943528 ave 943528 max 943528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943528 Ave neighs/atom = 471.764 Neighbor list builds = 0 Dangerous builds = 0 155058.820120764 LAMMPS calculation completed = 0.637455452725589 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -6615.7463 -6615.7463 -6691.7998 -6691.7998 294.33474 294.33474 154786.18 154786.18 367.77171 367.77171 32000 -6617.0708 -6617.0708 -6691.6264 -6691.6264 288.53789 288.53789 154779.22 154779.22 344.91621 344.91621 Loop time of 27.8391 on 1 procs for 1000 steps with 2000 atoms Performance: 3.104 ns/day, 7.733 hours/ns, 35.921 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.448 | 27.448 | 27.448 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14508 | 0.14508 | 0.14508 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17056 | 0.17056 | 0.17056 | 0.0 | 0.61 Other | | 0.07548 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8971 ave 8971 max 8971 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: 945118 ave 945118 max 945118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945118 Ave neighs/atom = 472.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.149209950276, Press = 0.484639817672754 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -6617.0708 -6617.0708 -6691.6264 -6691.6264 288.53789 288.53789 154779.22 154779.22 344.91621 344.91621 33000 -6616.2378 -6616.2378 -6692.3922 -6692.3922 294.72555 294.72555 154778.27 154778.27 339.94487 339.94487 Loop time of 28.4915 on 1 procs for 1000 steps with 2000 atoms Performance: 3.032 ns/day, 7.914 hours/ns, 35.098 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.839 | 27.839 | 27.839 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23604 | 0.23604 | 0.23604 | 0.0 | 0.83 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.34103 | 0.34103 | 0.34103 | 0.0 | 1.20 Other | | 0.07531 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8968 ave 8968 max 8968 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: 945320 ave 945320 max 945320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945320 Ave neighs/atom = 472.66 Neighbor list builds = 0 Dangerous builds = 0 154878.169126779 LAMMPS calculation completed