LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.4311412 5.4311412 5.4311412 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.311412 54.311412 54.311412) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 160203.972515028 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.657 | 8.657 | 8.657 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36721.277 -36721.277 -37045.059 -37045.059 313.15 313.15 160203.97 160203.97 2158.744 2158.744 1000 -36356.038 -36356.038 -36692.324 -36692.324 325.24314 325.24314 159299.85 159299.85 292.20104 292.20104 Loop time of 90.1385 on 1 procs for 1000 steps with 8000 atoms Performance: 0.959 ns/day, 25.038 hours/ns, 11.094 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 | 89.8 | 89.8 | 89.8 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04777 | 0.04777 | 0.04777 | 0.0 | 0.05 Output | 5.97e-05 | 5.97e-05 | 5.97e-05 | 0.0 | 0.00 Modify | 0.2633 | 0.2633 | 0.2633 | 0.0 | 0.29 Other | | 0.02704 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688000.0 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86.000000 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) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36356.038 -36356.038 -36692.324 -36692.324 325.24314 325.24314 159299.85 159299.85 292.20104 292.20104 2000 -36394.78 -36394.78 -36710.427 -36710.427 305.28223 305.28223 159264.08 159264.08 789.05616 789.05616 Loop time of 91.0837 on 1 procs for 1000 steps with 8000 atoms Performance: 0.949 ns/day, 25.301 hours/ns, 10.979 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 | 90.746 | 90.746 | 90.746 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047655 | 0.047655 | 0.047655 | 0.0 | 0.05 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.26292 | 0.26292 | 0.26292 | 0.0 | 0.29 Other | | 0.02712 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684662.0 ave 684662 max 684662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684662 Ave neighs/atom = 85.582750 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) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36394.78 -36394.78 -36710.427 -36710.427 305.28223 305.28223 159264.08 159264.08 789.05616 789.05616 3000 -36370.003 -36370.003 -36698.671 -36698.671 317.87574 317.87574 159264.8 159264.8 444.31238 444.31238 Loop time of 90.9562 on 1 procs for 1000 steps with 8000 atoms Performance: 0.950 ns/day, 25.266 hours/ns, 10.994 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.62 | 90.62 | 90.62 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047575 | 0.047575 | 0.047575 | 0.0 | 0.05 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.26203 | 0.26203 | 0.26203 | 0.0 | 0.29 Other | | 0.0268 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685136.0 ave 685136 max 685136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685136 Ave neighs/atom = 85.642000 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) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36370.003 -36370.003 -36698.671 -36698.671 317.87574 317.87574 159264.8 159264.8 444.31238 444.31238 4000 -36387.299 -36387.299 -36704.866 -36704.866 307.13858 307.13858 159307.36 159307.36 -186.1716 -186.1716 Loop time of 93.9907 on 1 procs for 1000 steps with 8000 atoms Performance: 0.919 ns/day, 26.109 hours/ns, 10.639 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 | 93.647 | 93.647 | 93.647 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048473 | 0.048473 | 0.048473 | 0.0 | 0.05 Output | 5.69e-05 | 5.69e-05 | 5.69e-05 | 0.0 | 0.00 Modify | 0.26732 | 0.26732 | 0.26732 | 0.0 | 0.28 Other | | 0.02751 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684648.0 ave 684648 max 684648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684648 Ave neighs/atom = 85.581000 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) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36387.299 -36387.299 -36704.866 -36704.86 329.89477 329.89477 159264.01 159264.01 -171.6699 -171.6699 5000 -36334.223 -36334.223 -36681.288 -36681.288 335.66892 335.66892 159271.04 159271.04 -0.57079498 -0.57079498 Loop time of 94.5455 on 1 procs for 1000 steps with 8000 atoms Performance: 0.914 ns/day, 26.263 hours/ns, 10.577 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 | 94.202 | 94.202 | 94.202 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047403 | 0.047403 | 0.047403 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.26855 | 0.26855 | 0.26855 | 0.0 | 0.28 Other | | 0.02744 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 683878.0 ave 683878 max 683878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 683878 Ave neighs/atom = 85.484750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.818587562732, Press = -133.704972242333 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36334.223 -36334.223 -36681.288 -36681.288 335.66892 335.66892 159271.04 159271.04 -0.57079498 -0.57079498 6000 -36336.929 -36336.929 -36682.439 -36682.439 334.16422 334.16422 159220.32 159220.32 204.29064 204.29064 Loop time of 91.0661 on 1 procs for 1000 steps with 8000 atoms Performance: 0.949 ns/day, 25.296 hours/ns, 10.981 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.723 | 90.723 | 90.723 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046883 | 0.046883 | 0.046883 | 0.0 | 0.05 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.26936 | 0.26936 | 0.26936 | 0.0 | 0.30 Other | | 0.02673 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684168.0 ave 684168 max 684168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684168 Ave neighs/atom = 85.521000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830149656257, Press = -30.0851817420114 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36336.929 -36336.929 -36682.439 -36682.439 334.16422 334.16422 159220.32 159220.32 204.29064 204.29064 7000 -36339.088 -36339.088 -36684.725 -36684.725 334.28707 334.28707 159188.41 159188.41 298.44718 298.44718 Loop time of 92.7143 on 1 procs for 1000 steps with 8000 atoms Performance: 0.932 ns/day, 25.754 hours/ns, 10.786 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 | 92.368 | 92.368 | 92.368 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047224 | 0.047224 | 0.047224 | 0.0 | 0.05 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.2716 | 0.2716 | 0.2716 | 0.0 | 0.29 Other | | 0.02701 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684276.0 ave 684276 max 684276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684276 Ave neighs/atom = 85.534500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.215809477372, Press = 3.5627476662896 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36339.088 -36339.088 -36684.725 -36684.725 334.28707 334.28707 159188.41 159188.41 298.44718 298.44718 8000 -36334.854 -36334.854 -36677.391 -36677.391 331.28888 331.28888 159258.63 159258.63 44.955807 44.955807 Loop time of 90.8116 on 1 procs for 1000 steps with 8000 atoms Performance: 0.951 ns/day, 25.225 hours/ns, 11.012 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 | 90.468 | 90.468 | 90.468 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047169 | 0.047169 | 0.047169 | 0.0 | 0.05 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.26951 | 0.26951 | 0.26951 | 0.0 | 0.30 Other | | 0.02673 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684190.0 ave 684190 max 684190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684190 Ave neighs/atom = 85.523750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.070282529127, Press = 2.68617643735651 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36334.854 -36334.854 -36677.391 -36677.391 331.28888 331.28888 159258.63 159258.63 44.955807 44.955807 9000 -36339.267 -36339.267 -36682.275 -36682.275 331.74481 331.74481 159361.6 159361.6 -384.03406 -384.03406 Loop time of 94.2644 on 1 procs for 1000 steps with 8000 atoms Performance: 0.917 ns/day, 26.185 hours/ns, 10.608 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 | 93.916 | 93.916 | 93.916 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047336 | 0.047336 | 0.047336 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.27391 | 0.27391 | 0.27391 | 0.0 | 0.29 Other | | 0.02738 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684172.0 ave 684172 max 684172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684172 Ave neighs/atom = 85.521500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.146293880839, Press = -7.19773917224962 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36339.267 -36339.267 -36682.275 -36682.275 331.74481 331.74481 159361.6 159361.6 -384.03406 -384.03406 10000 -36335.772 -36335.772 -36679.736 -36679.736 332.66895 332.66895 159188.56 159188.56 111.85424 111.85424 Loop time of 92.0457 on 1 procs for 1000 steps with 8000 atoms Performance: 0.939 ns/day, 25.568 hours/ns, 10.864 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 | 91.701 | 91.701 | 91.701 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047096 | 0.047096 | 0.047096 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.27039 | 0.27039 | 0.27039 | 0.0 | 0.29 Other | | 0.02693 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684090.0 ave 684090 max 684090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684090 Ave neighs/atom = 85.511250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.110692086482, Press = -2.79864269090178 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36335.772 -36335.772 -36679.736 -36679.736 332.66895 332.66895 159188.56 159188.56 111.85424 111.85424 11000 -36338.939 -36338.939 -36681.133 -36681.133 330.95744 330.95744 159128.87 159128.87 737.11885 737.11885 Loop time of 92.2682 on 1 procs for 1000 steps with 8000 atoms Performance: 0.936 ns/day, 25.630 hours/ns, 10.838 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.923 | 91.923 | 91.923 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047259 | 0.047259 | 0.047259 | 0.0 | 0.05 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.27052 | 0.27052 | 0.27052 | 0.0 | 0.29 Other | | 0.02698 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 683986.0 ave 683986 max 683986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 683986 Ave neighs/atom = 85.498250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.196847968963, Press = 0.209246111356907 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36385.528 -36385.528 -36704.868 -36704.868 308.85319 308.85319 159285.2 159285.2 113.96402 113.96402 12000 -36378.368 -36378.368 -36702.622 -36702.622 313.60716 313.60716 159142.42 159142.42 765.71081 765.71081 Loop time of 91.0457 on 1 procs for 1000 steps with 8000 atoms Performance: 0.949 ns/day, 25.290 hours/ns, 10.983 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.702 | 90.702 | 90.702 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048011 | 0.048011 | 0.048011 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.26869 | 0.26869 | 0.26869 | 0.0 | 0.30 Other | | 0.02694 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684472.0 ave 684472 max 684472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684472 Ave neighs/atom = 85.559000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.211877995907, Press = -0.510901158119623 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36378.368 -36378.368 -36702.622 -36702.622 313.60716 313.60716 159142.42 159142.42 765.71081 765.71081 13000 -36375.229 -36375.229 -36700.021 -36700.021 314.12673 314.12673 159443.89 159443.89 -697.32253 -697.32253 Loop time of 87.3073 on 1 procs for 1000 steps with 8000 atoms Performance: 0.990 ns/day, 24.252 hours/ns, 11.454 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 | 86.969 | 86.969 | 86.969 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047046 | 0.047046 | 0.047046 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.26445 | 0.26445 | 0.26445 | 0.0 | 0.30 Other | | 0.02631 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684642.0 ave 684642 max 684642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684642 Ave neighs/atom = 85.580250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.266237489928, Press = 1.08471541447258 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36375.229 -36375.229 -36700.021 -36700.021 314.12673 314.12673 159443.89 159443.89 -697.32253 -697.32253 14000 -36380.019 -36380.019 -36703.457 -36703.457 312.8175 312.8175 159366.65 159366.65 -139.01779 -139.01779 Loop time of 87.278 on 1 procs for 1000 steps with 8000 atoms Performance: 0.990 ns/day, 24.244 hours/ns, 1, 11.482 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 | 86.753 | 86.753 | 86.753 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045961 | 0.045961 | 0.045961 | 0.0 | 0.05 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.26373 | 0.26373 | 0.26373 | 0.0 | 0.30 Other | | 0.02661 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685270.0 ave 685270 max 685270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685270 Ave neighs/atom = 85.658750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.461206160596, Press = -1.51623003613486 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36425.047 -36425.047 -36729.007 -36729.007 293.97914 293.97914 159490.52 159490.52 -679.10813 -679.10813 15000 -36423.197 -36423.197 -36725.74 -36725.74 292.60825 292.60825 159246.54 159246.54 611.62991 611.62991 Loop time of 89.4537 on 1 procs for 1000 steps with 8000 atoms Performance: 0.966 ns/day, 24.848 hours/ns, 11.179 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 | 89.112 | 89.112 | 89.112 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046564 | 0.046564 | 0.046564 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.26803 | 0.26803 | 0.26803 | 0.0 | 0.30 Other | | 0.02706 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684974.0 ave 684974 max 684974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684974 Ave neighs/atom = 85.621750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.380706432127, Press = 0.559028292500988 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36423.197 -36423.197 -36725.74 -36725.74 292.60825 292.60825 159246.54 159246.54 611.62991 611.62991 16000 -36421.944 -36421.944 -36723.333 -36723.333 291.49244 291.49244 159488.92 159488.92 -845.77446 -845.77446 Loop time of 89.5346 on 1 procs for 1000 steps with 8000 atoms Performance: 0.965 ns/day, 24.871 hours/ns, 11.169 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 | 89.193 | 89.193 | 89.193 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046505 | 0.046505 | 0.046505 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.26778 | 0.26778 | 0.26778 | 0.0 | 0.30 Other | | 0.02693 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685228.0 ave 685228 max 685228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685228 Ave neighs/atom = 85.653500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.461930445432, Press = -0.315698992769776 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36421.944 -36421.944 -36723.333 -36723.333 291.49244 291.49244 159488.92 159488.92 -845.77446 -845.77446 17000 -36424.905 -36424.905 -36726.105 -36726.105 291.30928 291.30928 159454.64 159454.64 -292.99147 -292.99147 Loop time of 89.052 on 1 procs for 1000 steps with 8000 atoms Performance: 0.970 ns/day, 24.737 hours/ns, 11.229 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 | 88.712 | 88.712 | 88.712 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046366 | 0.046366 | 0.046366 | 0.0 | 0.05 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.26679 | 0.26679 | 0.26679 | 0.0 | 0.30 Other | | 0.02686 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684872.0 ave 684872 max 684872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684872 Ave neighs/atom = 85.609000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.468104960596, Press = 1.17434716588915 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36424.905 -36424.905 -36726.105 -36726.105 291.30928 291.30928 159454.64 159454.64 -292.99147 -292.99147 18000 -36423.706 -36423.706 -36727.542 -36727.542 293.85839 293.85839 159340.32 159340.32 403.70721 403.70721 Loop time of 87.9479 on 1 procs for 1000 steps with 8000 atoms Performance: 0.982 ns/day, 24.430 hours/ns, 11.370 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 | 87.611 | 87.611 | 87.611 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045838 | 0.045838 | 0.045838 | 0.0 | 0.05 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.26468 | 0.26468 | 0.26468 | 0.0 | 0.30 Other | | 0.02665 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685052.0 ave 685052 max 685052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685052 Ave neighs/atom = 85.631500 Neighbor list builds = 0 angerous builds = 0 flag: Temp = 313.242667923798, Press = -0.781035379036773 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36384.078 -36384.078 -36709.229 -36709.229 314.4732 314.4732 159160.11 159160.11 798.79564 798.79564 19000 -36380.862 -36380.862 -36700.319 -36700.319 308.96615 308.96615 159294.38 159294.38 -56.877222 -56.877222 Loop time of 86.7628 on 1 procs for 1000 steps with 8000 atoms Performance: 0.996 ns/day, 24.101 hours/ns, 11.526 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 | 86.428 | 86.428 | 86.428 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046266 | 0.046266 | 0.046266 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.26282 | 0.26282 | 0.26282 | 0.0 | 0.30 Other | | 0.02607 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684666.0 ave 684666 max 684666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684666 Ave neighs/atom = 85.583250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.218324258264, Press = 0.911882022020966 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36380.862 -36380.862 -36700.319 -36700.319 308.96615 308.96615 159294.38 159294.38 -56.877222 -56.877222 20000 -36383.271 -36383.271 -36705.953 -36705.953 312.08647 312.08647 159388.93 159388.93 -409.37968 -409.37968 Loop time of 85.7478 on 1 procs for 1000 steps with 8000 atoms Performance: 1.008 ns/day, 23.819 hours/ns, 11.662 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 | 85.414 | 85.414 | 85.414 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046174 | 0.046174 | 0.046174 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.26191 | 0.26191 | 0.26191 | 0.0 | 0.31 Other | | 0.0259 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684504.0 ave 684504 max 684504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684504 Ave neighs/atom = 85.563000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.12182653564, Press = -1.0394601436467 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36383.271 -36383.271 -36705.953 -36705.953 312.08647 312.08647 159388.93 159388.93 -409.37968 -409.37968 21000 -36379.148 -36379.148 -36705.866 -36705.866 315.98947 315.98947 159196.94 159196.94 482.06004 482.06004 Loop time of 81.2283 on 1 procs for 1000 steps with 8000 atoms Performance: 1.064 ns/day, 22.563 hours/ns, 12.311 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 | 80.902 | 80.902 | 80.902 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044981 | 0.044981 | 0.044981 | 0.0 | 0.06 Output | 5.48e-05 | 5.48e-05 | 5.48e-05 | 0.0 | 0.00 Modify | 0.25576 | 0.25576 | 0.25576 | 0.0 | 0.31 Other | | 0.02504 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684464.0 ave 684464 max 684464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684464 Ave neighs/atom = 85.558000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.122880366569, Press = -0.462038776597425 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36379.148 -36379.148 -36705.866 -36705.866 315.98947 315.98947 159196.94 159196.94 482.06004 482.06004 22000 -36386.498 -36386.498 -36705.757 -36705.757 308.77622 308.77622 159368.86 159368.86 -423.94148 -423.94148 Loop time of 83.1924 on 1 procs for 1000 steps with 8000 atoms Performance: 1.039 ns/day, 23.109 hours/ns, 12.020 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 | 82.863 | 82.863 | 82.863 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045286 | 0.045286 | 0.045286 | 0.0 | 0.05 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.25871 | 0.25871 | 0.25871 | 0.0 | 0.31 Other | | 0.02553 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684394.0 ave 684394 max 684394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684394 Ave neighs/atom = 85.549250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.070625714788, Press = 0.921479316630123 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36386.498 -36386.498 -36705.757 -36705.757 308.77622 308.77622 159368.86 159368.86 -423.94148 -423.94148 23000 -36378.006 -36378.006 -36702.438 -36702.438 313.77929 313.77929 159288.48 159288.48 -33.829475 -33.829475 Loop time of 82.2609 on 1 procs for 1000 steps with 8000 atoms Performance: 1.050 ns/day, 22.850 hours/ns, 12.156 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 | 81.933 | 81.933 | 81.933 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0451 | 0.0451 | 0.0451 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.2572 | 0.2572 | 0.2572 | 0.0 | 0.31 Other | | 0.02531 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684432.0 ave 684432 max 684432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684432 Ave neighs/atom = 85.554000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.026506962019, Press = -1.01138442447994 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36378.006 -36378.006 -36702.438 -36702.438 313.77929 313.77929 159288.48 159288.48 -33.829475 -33.829475 24000 -36383.302 -36383.302 -36706.996 -36706.996 313.06521 313.06521 159345.67 159345.67 -121.99729 -121.99729 Loop time of 81.6593 on 1 procs for 1000 steps with 8000 atoms Performance: 1.058 ns/day, 22.683 hours/ns, 12.246 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 | 81.333 | 81.333 | 81.333 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044888 | 0.044888 | 0.044888 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.25609 | 0.25609 | 0.25609 | 0.0 | 0.31 Other | | 0.02515 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684362.0 ave 684362 max 684362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684362 Ave neighs/atom = 85.545250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.003719590914, Press = 0.307576182041582 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36383.302 -36383.302 -36706.996 -36706.996 313.06521 313.06521 159345.67 159345.67 -121.99729 -121.99729 25000 -36378.232 -36378.232 -36702.069 -36702.069 313.20317 313.20317 159270.58 159270.58 273.05846 273.05846 Loop time of 80.5461 on 1 procs for 1000 steps with 8000 atoms Performance: 1.073 ns/day, 22.374 hours/ns, 12.415 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 | 80.221 | 80.221 | 80.221 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044674 | 0.044674 | 0.044674 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.25515 | 0.25515 | 0.25515 | 0.0 | 0.32 Other | | 0.02497 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min ram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685508.0 ave 685508 max 685508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685508 Ave neighs/atom = 85.688500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.216401463779, Press = 0.865181476231133 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36472.415 -36472.415 -36751.136 -36751.136 269.56875 269.56875 159504.29 159504.29 -295.12392 -295.12392 26000 -36467.649 -36467.649 -36746.693 -36746.693 269.88126 269.88126 159313.59 159313.59 484.9578 484.9578 Loop time of 79.6385 on 1 procs for 1000 steps with 8000 atoms Performance: 1.085 ns/day, 22.122 hours/ns, 12.557 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 | 79.317 | 79.317 | 79.317 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044021 | 0.044021 | 0.044021 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.25304 | 0.25304 | 0.25304 | 0.0 | 0.32 Other | | 0.02481 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685520.0 ave 685520 max 685520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685520 Ave neighs/atom = 85.690000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197108117236, Press = -0.652350921336813 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36467.649 -36467.649 -36746.693 -36746.693 269.88126 269.88126 159313.59 159313.59 484.9578 484.9578 27000 -36466.21 -36466.21 -36751.76 -36751.76 276.17365 276.17365 159468.04 159468.04 -39.188886 -39.188886 Loop time of 79.3115 on 1 procs for 1000 steps with 8000 atoms Performance: 1.089 ns/day, 22.031 hours/ns, 12.609 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 | 78.988 | 78.988 | 78.988 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044276 | 0.044276 | 0.044276 | 0.0 | 0.06 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.25429 | 0.25429 | 0.25429 | 0.0 | 0.32 Other | | 0.02486 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685662.0 ave 685662 max 685662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685662 Ave neighs/atom = 85.707750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.131274026487, Press = -1.62042870675649 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36466.21 -36466.21 -36751.76 -36751.76 276.17365 276.17365 159468.04 159468.04 -39.188886 -39.188886 28000 -36471.061 -36471.061 -36753.002 -36753.002 272.68311 272.68311 159636.49 159636.49 -864.44468 -864.44468 Loop time of 78.4834 on 1 procs for 1000 steps with 8000 atoms Performance: 1.101 ns/day, 21.801 hours/ns, 12.742 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 | 78.163 | 78.163 | 78.163 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043592 | 0.043592 | 0.043592 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.25184 | 0.25184 | 0.25184 | 0.0 | 0.32 Other | | 0.02463 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685710.0 ave 685710 max 685710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685710 Ave neighs/atom = 85.713750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.125570924112, Press = 0.430756281136473 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36471.061 -36471.061 -36753.002 -36753.002 272.68311 272.68311 159636.49 159636.49 -864.44468 -864.44468 29000 -36465.886 -36465.886 -36748.515 -36748.515 273.34845 273.34845 159447.48 159447.48 -29.36537 -29.36537 Loop time of 78.5616 on 1 procs for 1000 steps with 8000 atoms Performance: 1.100 ns/day, 21.823 hours/ns, 12.729 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 | 78.24 | 78.24 | 78.24 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043859 | 0.043859 | 0.043859 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.25295 | 0.25295 | 0.25295 | 0.0 | 0.32 Other | | 0.0247 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685396.0 ave 685396 max 685396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685396 Ave neighs/atom = 85.674500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.164125308366, Press = 0.973920743472552 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36465.886 -36465.886 -36748.515 -36748.515 273.34845 273.34845 159447.48 159447.48 -29.36537 -29.36537 30000 -36462.596 -36462.596 -36747.352 -36747.352 275.4051 275.4051 159425.03 159425.03 11.596838 11.596838 Loop time of 79.0179 on 1 procs for 1000 steps with 8000 atoms Performance: 1.093 ns/day, 21.949 hours/ns, 12.655 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min timetime | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.628 | 78.628 | 78.628 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043688 | 0.043688 | 0.043688 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.25339 | 0.25339 | 0.25339 | 0.0 | 0.32 Other | | 0.0245 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686038.0 ave 686038 max 686038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686038 Ave neighs/atom = 85.754750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.412724058855, Press = 1.04871800505531 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36507.949 -36507.949 -36768.836 -36768.836 252.32023 252.32023 159453.38 159453.38 215.14905 215.14905 31000 -36516.191 -36516.191 -36774.337 -36774.337 249.66956 249.66956 159517.73 159517.73 146.25585 146.25585 Loop time of 77.5016 on 1 procs for 1000 steps with 8000 atoms Performance: 1.115 ns/day, 21.528 hours/ns, 12.903 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.185 | 77.185 | 77.185 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042833 | 0.042833 | 0.042833 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.25002 | 0.25002 | 0.25002 | 0.0 | 0.32 Other | | 0.0235 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685968.0 ave 685968 max 685968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685968 Ave neighs/atom = 85.746000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.373420950068, Press = 1.43259733085067 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36516.191 -36516.191 -36774.337 -36774.337 249.66956 249.66956 159517.73 159517.73 146.25585 146.25585 32000 -36507.194 -36507.194 -36768.607 -36768.607 252.82864 252.82864 159395.64 159395.64 554.80285 554.80285 Loop time of 77.4675 on 1 procs for 1000 steps with 8000 atoms Performance: 1.115 ns/day, 21.519 hours/ns, 12.909 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 | 77.151 | 77.151 | 77.151 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042758 | 0.042758 | 0.042758 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.24995 | 0.24995 | 0.24995 | 0.0 | 0.32 Other | | 0.02352 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686044.0 ave 686044 max 686044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686044 Ave neighs/atom = 85.755500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.345046898584, Press = 1.43652206719911 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36507.194 -36507.194 -36768.607 -36768.607 252.82864 252.82864 159395.64 159395.64 554.80285 554.80285 33000 -36503.974 -36503.974 -36767.746 -36767.746 255.1111 255.1111 159398.72 159398.72 567.02387 567.02387 Loop time of 77.4723 on 1 procs for 1000 steps with 8000 atoms Performance: 1.115 ns/day, 21.520 hours/ns, 12.908 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 | 77.156 | 77.156 | 77.156 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042913 | 0.042913 | 0.042913 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.25011 | 0.25011 | 0.25011 | 0.0 | 0.32 Other | | 0.02345 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686114.0 ave 686114 max 686114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686114 Ave neighs/atom = 85.764250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.33855381718, Press = 1.21935732411759 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36503.974 -36503.974 -36767.746 -36767.746 255.1111 255.1111 159398.72 159398.72 567.02387 567.02387 34000 -36511.256 -36511.256 -36771.54 -36771.54 251.73731 251.73731 159466.34 159466.34 29.946567 29.946567 Loop time of 77.5167 on 1 procs for 1000 steps with 8000 atoms Performance: 1.115 ns/day, 21.532 hours/ns, 12.900 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 | 77.2 | 77.2 | 77.2 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04286 | 0.04286 | 0.04286 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.24989 | 0.24989 | 0.24989 | 0.0 | 0.32 Other | | 0.02358 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685980.0 ave 685980 max 685980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685980 Ave neighs/atom = 85.747500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.369062453418, Press = 0.818973735292603 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36511.256 -36511.256 -36771.54 -36771.54 251.73731 251.73731 159466.34 159466.34 29.946567 29.946567 35000 -36503.894 -36503.894 -36769.366 -36769.366 256.75489 256.75489 159455.39 159455.39 211.31359 211.31359 Loop time of 77.4937 on 1 procs for 1000 steps with 8000 atoms Performance: 1.115 ns/day, 21.526 hours/ns, 12.904 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 | 77.177 | 77.177 | 77.177 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042946 | 0.042946 | 0.042946 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.25001 | 0.25001 | 0.25001 | 0.0 | 0.32 Other | | 0.02349 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686038.0 ave 686038 max 686038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686038 Ave neighs/atom = 85.754750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.387749044395, Press = 0.670135348164294 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36503.894 -36503.894 -36769.366 -36769.366 256.75489 256.75489 159455.39 159455.39 211.31359 211.31359 36000 -36508.231 -36508.231 -36770.921 -36770.921 254.06403 254.06403 159514.19 159514.19 33.075977 33.075977 Loop time of 77.4748 on 1 procs for 1000 steps with 8000 atoms Performance: 1.115 ns/day, 21.521 hours/ns, 12.907 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 | 77.158 | 77.158 | 77.158 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042926 | 0.042926 | 0.042926 | 0.0 | 0.06 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.24988 | 0.24988 | 0.24988 | 0.0 | 0.32 Other | | 0.02358 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685962.0 ave 685962 max 685962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685962 Ave neighs/atom = 85.745250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.380479700139, Press = 0.60786193394482 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36508.231 -36508.231 -36770.921 -36770.921 254.06403 254.06403 159514.19 159514.19 33.075977 33.075977 37000 -36516.625 -36516.625 -36777.023 -36777.023 251.84688 251.84688 159519.37 159519.37 60.084449 60.084449 Loop time of 77.4971 on 1 procs for 1000 steps with 8000 atoms Performance: 1.115 ns/day, 21.527 hours/ns, 12.904 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 | 77.181 | 77.181 | 77.181 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042833 | 0.042833 | 0.042833 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.25 | 0.25 | 0.25 | 0.0 | 0.32 Other | | 0.0235 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686078.0 ave 686078 max 686078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686078 Ave neighs/atom = 85.759750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.360059475513, Press = 0.45312552765328 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36516.625 -36516.625 -36777.023 -36777.023 251.84688 251.84688 159519.37 159519.37 60.084449 60.084449 38000 -36507.958 -36507.958 -36773.013 -36773.013 256.35067 256.35067 159549.39 159549.39 -179.1955 -179.1955 Loop time of 77.5908 on 1 procs for 1000 steps with 8000 atoms Performance: 1.114 ns/day, 21.553 hours/ns, 12.888 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 | 77.274 | 77.274 | 77.274 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042781 | 0.042781 | 0.042781 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.25028 | 0.25028 | 0.25028 | 0.0 | 0.32 Other | | 0.02335 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686158.0 ave 686158 max 686158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686158 Ave neighs/atom = 85.769750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.327284686199, Press = 0.248755262612195 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36507.958 -36507.958 -36773.013 -36773.013 256.35067 256.35067 159549.39 159549.39 -179.1955 -179.1955 39000 -36515.518 -36515.518 -36771.515 -36771.515 247.5904 247.5904 159528.96 159528.96 -173.79972 -173.79972 Loop time of 77.5922 on 1 procs for 1000 steps with 8000 atoms Performance: 1.114 ns/day, 21.553 hours/ns, 12.888 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 | 77.276 | 77.276 | 77.276 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042738 | 0.042738 | 0.042738 | 0.0 | 0.06 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.25006 | 0.25006 | 0.25006 | 0.0 | 0.32 Other | | 0.02331 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685958.0 ave 685958 max 685958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685958 Ave neighs/atom = 85.744750 Neighbor list builds = 0 Dangerous builds = 0 159510.751337344 LAMMPS calculation completed