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 = 4.04976 4.04976 4.04976 Created orthogonal box = (0 0 0) to (40.4976 40.4976 40.4976) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.00047493 secs Initial system volume: 66418.4903392751 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13111.398 -13111.398 -13273.269 -13273.269 313.15 313.15 66418.49 66418.49 2603.1352 2603.1352 1000 -12925.35 -12925.35 -13092.965 -13092.965 324.26231 324.26231 68427.817 68427.817 -633.34017 -633.34017 Loop time of 57.2342 on 1 procs for 1000 steps with 4000 atoms Performance: 1.510 ns/day, 15.898 hours/ns, 17.472 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.984 | 55.984 | 55.984 | 0.0 | 97.82 Neigh | 0.28026 | 0.28026 | 0.28026 | 0.0 | 0.49 Comm | 0.17462 | 0.17462 | 0.17462 | 0.0 | 0.31 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.74331 | 0.74331 | 0.74331 | 0.0 | 1.30 Other | | 0.05164 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 632486 ave 632486 max 632486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632486 Ave neighs/atom = 158.121 Neighbor list builds = 3 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12925.35 -12925.35 -13092.965 -13092.965 324.26231 324.26231 68427.817 68427.817 -633.34017 -633.34017 2000 -12947.844 -12947.844 -13104.549 -13104.549 303.15665 303.15665 68242.925 68242.925 -5.6301072 -5.6301072 Loop time of 57.5136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.502 ns/day, 15.976 hours/ns, 17.387 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.305 | 56.305 | 56.305 | 0.0 | 97.90 Neigh | 0.069569 | 0.069569 | 0.069569 | 0.0 | 0.12 Comm | 0.17327 | 0.17327 | 0.17327 | 0.0 | 0.30 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.8847 | 0.8847 | 0.8847 | 0.0 | 1.54 Other | | 0.0812 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 635444 ave 635444 max 635444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635444 Ave neighs/atom = 158.861 Neighbor list buiilds = 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12990.33 -12990.33 -13124.816 -13124.816 260.17116 260.17116 67950.577 67950.577 697.21147 697.21147 3000 -12976.812 -12976.812 -13121.745 -13121.745 280.38448 280.38448 68087.805 68087.805 -242.51092 -242.51092 Loop time of 57.1256 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.868 hours/ns, 17.505 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.311 | 56.311 | 56.311 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27237 | 0.27237 | 0.27237 | 0.0 | 0.48 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.48965 | 0.48965 | 0.48965 | 0.0 | 0.86 Other | | 0.05219 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 640504 ave 640504 max 640504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640504 Ave neighs/atom = 160.126 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12976.812 -12976.812 -13121.745 -13121.745 280.38448 280.38448 68087.805 68087.805 -242.51092 -242.51092 4000 -12987.372 -12987.372 -13124.941 -13124.941 266.13629 266.13629 68018.673 68018.673 15.203333 15.203333 Loop time of 56.5529 on 1 procs for 1000 steps with 4000 atoms Performance: 1.528 ns/day, 15.709 hours/ns, 17.683 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.322 | 55.322 | 55.322 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21447 | 0.21447 | 0.21447 | 0.0 | 0.38 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.91498 | 0.91498 | 0.91498 | 0.0 | 1.62 Other | | 0.1015 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 638386 ave 638386 max 638386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 638386 Ave neighs/atom = 159.596 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12987.372 -12987.372 -13124.941 -13124.941 266.13629 266.13629 68018.673 68018.673 15.203333 15.203333 5000 -12980.939 -12980.939 -13123.132 -13123.132 275.08166 275.08166 68056.295 68056.295 -175.71221 -175.71221 Loop time of 55.436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.559 ns/day, 15.399 hours/ns, 18.039 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.12 | 55.12 | 55.12 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11233 | 0.11233 | 0.11233 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.555 | 0.555 | 0.555 | 0.0 | 0.99 Other | | 0.08148 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 635622 ave 635622 max 635622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635622 Ave neighs/atom = 158.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 317.603997621359, Press = 200.385681504448 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12935.464 -12935.464 -13100.398 -13100.398 319.07749 319.07749 68289.11 68289.11 113.49522 113.49522 6000 -12943.494 -12943.494 -13103.184 -13103.184 308.93196 308.93196 68247.108 68247.108 203.72528 203.72528 Loop time of 56.297 on 1 procs for 1000 steps with 4000 atoms Performance: 1.535 ns/day, 15.638 hours/ns, 17.763 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.257 | 55.257 | 55.257 | 0.0 | 98.15 Neigh | 0.080001 | 0.080001 | 0.080001 | 0.0 | 0.14 Comm | 0.17265 | 0.17265 | 0.17265 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.73636 | 0.73636 | 0.73636 | 0.0 | 1.31 Other | | 0.05101 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 634144 ave 634144 max 634144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634144 Ave neighs/atom = 158.536 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.091424582526, Press = -11.686583189489 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12943.494 -12943.494 -13103.184 -13103.184 308.93196 308.93196 68247.108 68247.108 203.72528 203.72528 7000 -12935.279 -12935.279 -13098.792 -13098.792 316.32718 316.32718 68348.999 68348.999 -407.24445 -407.24445 Loop time of 55.9265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.545 ns/day, 15.535 hours/ns, 17.881 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.186 | 55.186 | 55.186 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11249 | 0.11249 | 0.11249 | 0.0 | 0.20 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.60677 | 0.60677 | 0.60677 | 0.0 | 1.08 Other | | 0.02108 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 635916 ave 635916 max 635916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635916 Ave neighs/atom = 158.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.230109585627, Press = 25.3768390193602 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12935.279 -12935.279 -13098.792 -13098.792 316.32718 316.32718 68348.999 68348.999 -407.24445 -407.24445 8000 -12944.128 -12944.128 -13103.799 -13103.799 308.8943 308.8943 68155.232 68155.232 1111.7569 1111.7569 Loop time of 56.3809 on 1 procs for 1000 steps with 4000 atoms Performance: 1.532 ns/day, 15.661 hours/ns, 17.736 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 | 55.44 | 55.44 | 55.44 | 0.0 | 98.33 Neigh | 0.079755 | 0.079755 | 0.079755 | 0.0 | 0.14 Comm | 0.2019 | 0.2019 | 0.2019 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.58826 | 0.58826 | 0.58826 | 0.0 | 1.04 Other | | 0.07094 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 634382 ave 634382 max 634382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634382 Ave neighs/atom = 158.595 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.04764106951, Press = -9.78483338013977 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12944.128 -12944.128 -13103.799 -13103.799 308.8943 308.8943 68155.232 68155.232 1111.7569 1111.7569 9000 -12934.964 -12934.964 -13098.973 -13098.973 317.28577 317.28577 68411.807 68411.807 -1051.4142 -1051.4142 Loop time of 56.0491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.542 ns/day, 15.569 hours/ns, 17.842 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 | 54.995 | 54.995 | 54.995 | 0.0 | 98.12 Neigh | 0.076891 | 0.076891 | 0.076891 | 0.0 | 0.14 Comm | 0.25278 | 0.25278 | 0.25278 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.64369 | 0.64369 | 0.64369 | 0.0 | 1.15 Other | | 0.081 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 633622 ave 633622 max 633622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633622 Ave neighs/atom = 158.405 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.076440342526, Press = 5.9871287315978 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12934.964 -12934.964 -13098.973 -13098.973 317.28577 317.28577 68411.807 68411.807 -1051.4142 -1051.4142 10000 -12940.401 -12940.401 -13101.282 -13101.282 311.23403 311.23403 68234.507 68234.507 571.35454 571.35454 Loop time of 57.0587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.514 ns/day, 15.850 hours/ns, 17.526 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.725 | 55.725 | 55.725 | 0.0 | 97.66 Neigh | 0.12315 | 0.12315 | 0.12315 | 0.0 | 0.22 Comm | 0.20315 | 0.20315 | 0.20315 | 0.0 | 0.36 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.89632 | 0.89632 | 0.89632 | 0.0 | 1.57 Other | | 0.111 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 635012 ave 635012 max 635012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635012 Ave neighs/atom = 158.753 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.101598203073, Press = 3.91107340794066 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12940.401 -12940.401 -13101.282 -13101.282 311.23403 311.23403 68234.507 68234.507 571.35454 571.35454 11000 -12938.031 -12938.031 -13101.922 -13101.922 317.05811 317.05811 68286.817 68286.817 -106.04275 -106.04275 Loop time of 55.8356 on 1 procs for 1000 steps with 4000 atoms Performance: 1.547 ns/day, 15.510 hours/ns, 17.910 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.874 | 54.874 | 54.874 | 0.0 | 98.28 Neigh | 0.16 | 0.16 | 0.16 | 0.0 | 0.29 Comm | 0.13317 | 0.13317 | 0.13317 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.61741 | 0.61741 | 0.61741 | 0.0 | 1.11 Other | | 0.05103 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 635156 ave 635156 max 635156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635156 Ave neighs/atom = 158.789 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 312.994494328984, Press = 4.50319144410865 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12938.031 -12938.031 -13101.922 -13101.922 317.05811 317.05811 68286.817 68286.817 -106.04275 -106.04275 12000 -12942.64 -12942.64 -13104.35 -13104.35 312.83897 312.83897 68254.232 68254.232 44.266534 44.266534 Loop time of 52.5495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.644 ns/day, 14.597 hours/ns, 19.030 timesteps/s 26.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.514 | 51.514 | 51.514 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16966 | 0.16966 | 0.16966 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.72493 | 0.72493 | 0.72493 | 0.0 | 1.38 Other | | 0.1411 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 635110 ave 635110 max 635110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635110 Ave neighs/atom = 158.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.687933453228, Press = -3.08427898649411 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12942.64 -12942.64 -13104.35 -13104.35 312.83897 312.83897 68254.232 68254.232 44.266534 44.266534 13000 -12938.524 -12938.524 -13099.16 -13099.16 310.76178 310.76178 68321.505 68321.505 -146.00454 -146.00454 Loop time of 49.5213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.745 ns/day, 13.756 hours/ns, 20.193 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.665 | 48.665 | 48.665 | 0.0 | 98.27 Neigh | 0.075843 | 0.075843 | 0.075843 | 0.0 | 0.15 Comm | 0.1322 | 0.1322 | 0.1322 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.59655 | 0.59655 | 0.59655 | 0.0 | 1.20 Other | | 0.05175 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 635938 ave 635938 max 635938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635938 Ave neighs/atom = 158.984 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.735636662677, Press = 3.93090904082351 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12938.524 -12938.524 -13099.16 -13099.16 310.76178 310.76178 68321.505 68321.505 -146.00454 -146.00454 14000 -12939.721 -12939.721 -13101.518 -13101.518 313.00885 313.00885 68256.74 68256.74 261.91392 261.91392 Loop time of 44.3014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.950 ns/day, 12.306 hours/ns, 22.573 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 | 43.457 | 43.457 | 43.457 | 0.0 | 98.09 Neigh | 0.045791 | 0.045791 | 0.045791 | 0.0 | 0.10 Comm | 0.19234 | 0.19234 | 0.19234 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52526 | 0.52526 | 0.52526 | 0.0 | 1.19 Other | | 0.081 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 635276 ave 635276 max 635276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635276 Ave neighs/atom = 158.819 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.529705481453, Press = 0.501786286346008 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12939.721 -12939.721 -13101.518 -13101.518 313.00885 313.00885 68256.74 68256.74 261.91392 261.91392 15000 -12942.901 -12942.901 -13101.705 -13101.705 307.21747 307.21747 68335.697 68335.697 -622.97513 -622.97513 Loop time of 41.1277 on 1 procs for 1000 steps with 4000 atoms Performance: 2.101 ns/day, 11.424 hours/ns, 24.315 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.116 | 40.116 | 40.116 | 0.0 | 97.54 Neigh | 0.1573 | 0.1573 | 0.1573 | 0.0 | 0.38 Comm | 0.19288 | 0.19288 | 0.19288 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54035 | 0.54035 | 0.54035 | 0.0 | 1.31 Other | | 0.121 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 636364 ave 636364 max 636364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636364 Ave neighs/atom = 159.091 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.598690746398, Press = 0.722406004429639 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12942.901 -12942.901 -13101.705 -13101.705 307.21747 307.21747 68335.697 68335.697 -622.97513 -622.97513 16000 -12937.096 -12937.096 -13101.439 -13101.439 317.93387 317.93387 68196.657 68196.657 972.23968 972.23968 Loop time of 39.5619 on 1 procs for 1000 steps with 4000 atoms Performance: 2.184 ns/day, 10.989 hours/ns, 25.277 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.889 | 38.889 | 38.889 | 0.0 | 98.30 Neigh | 0.11935 | 0.11935 | 0.11935 | 0.0 | 0.30 Comm | 0.11406 | 0.11406 | 0.11406 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3587 | 0.3587 | 0.3587 | 0.0 | 0.91 Other | | 0.08086 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 634878 ave 634878 max 634878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634878 Ave neighs/atom = 158.72 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 312.572154193339, Press = 2.65709651925307 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12937.096 -12937.096 -13101.439 -13101.439 317.93387 317.93387 68196.657 68196.657 972.23968 972.23968 17000 -12937.296 -12937.296 -13098.286 -13098.286 311.44516 311.44516 68388.409 68388.409 -765.35051 -765.35051 Loop time of 36.412 on 1 procs for 1000 steps with 4000 atoms Performance: 2.373 ns/day, 10.114 hours/ns, 27.463 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.686 | 35.686 | 35.686 | 0.0 | 98.01 Neigh | 0.15365 | 0.15365 | 0.15365 | 0.0 | 0.42 Comm | 0.13536 | 0.13536 | 0.13536 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41569 | 0.41569 | 0.41569 | 0.0 | 1.14 Other | | 0.02083 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 634654 ave 634654 max 634654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634654 Ave neighs/atom = 158.663 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.685334987759, Press = -1.64992315818602 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12937.296 -12937.296 -13098.286 -13098.286 311.44516 311.44516 68388.409 68388.409 -765.35051 -765.35051 18000 -12942.877 -12942.877 -13103.516 -13103.516 310.7659 310.7659 68209.349 68209.349 529.94124 529.94124 Loop time of 35.6422 on 1 procs for 1000 steps with 4000 atoms Performance: 2.424 ns/day, 9.901 hours/ns, 28.057 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.963 | 34.963 | 34.963 | 0.0 | 98.10 Neigh | 0.059231 | 0.059231 | 0.059231 | 0.0 | 0.17 Comm | 0.17253 | 0.17253 | 0.17253 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34616 | 0.34616 | 0.34616 | 0.0 | 0.97 Other | | 0.1009 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 635510 ave 635510 max 635510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635510 Ave neighs/atom = 158.877 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.840825457139, Press = 3.09348768451127 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12942.877 -12942.877 -13103.516 -13103.516 310.7659 310.7659 68209.349 68209.349 529.94124 529.94124 19000 -12939.176 -12939.176 -13100.797 -13100.797 312.66619 312.66619 68249.636 68249.636 408.13104 408.13104 Loop time of 37.2636 on 1 procs for 1000 steps with 4000 atoms Performance: 2.319 ns/day, 10.351 hours/ns, 26.836 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.546 | 36.546 | 36.546 | 0.0 | 98.07 Neigh | 0.059803 | 0.059803 | 0.059803 | 0.0 | 0.16 Comm | 0.15229 | 0.15229 | 0.15229 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42439 | 0.42439 | 0.42439 | 0.0 | 1.14 Other | | 0.08107 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 634870 ave 634870 max 634870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634870 Ave neighs/atom = 158.718 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.875774798563, Press = 0.11790045381864 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12939.176 -12939.176 -13100.797 -13100.797 312.66619 312.66619 68249.636 68249.636 408.13104 408.13104 20000 -12947.639 -12947.639 -13103.162 -13103.162 300.86929 300.86929 68279.446 68279.446 -231.23587 -231.23587 Loop time of 38.6199 on 1 procs for 1000 steps with 4000 atoms Performance: 2.237 ns/day, 10.728 hours/ns, 25.893 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.977 | 37.977 | 37.977 | 0.0 | 98.33 Neigh | 0.037886 | 0.037886 | 0.037886 | 0.0 | 0.10 Comm | 0.092045 | 0.092045 | 0.092045 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.45181 | 0.45181 | 0.45181 | 0.0 | 1.17 Other | | 0.06135 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634856 ave 634856 max 634856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634856 Ave neighs/atom = 158.714 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.78216022283, Press = 1.52902776027341 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12947.639 -12947.639 -13103.162 -13103.162 300.86929 300.86929 68279.446 68279.446 -231.23587 -231.23587 21000 -12934.145 -12934.145 -13099.521 -13099.521 319.93063 319.93063 68218.414 68218.414 976.75953 976.75953 Loop time of 36.852 on 1 procs for 1000 steps with 4000 atoms Performance: 2.345 ns/day, 10.237 hours/ns, 27.136 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.335 | 36.335 | 36.335 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12174 | 0.12174 | 0.12174 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37385 | 0.37385 | 0.37385 | 0.0 | 1.01 Other | | 0.02095 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 635258 ave 635258 max 635258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635258 Ave neighs/atom = 158.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.732306571488, Press = -0.51290733889223 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12934.145 -12934.145 -13099.521 -13099.521 319.93063 319.93063 68218.414 68218.414 976.75953 976.75953 22000 -12942.049 -12942.049 -13101.955 -13101.955 309.34817 309.34817 68338.615 68338.615 -722.19873 -722.19873 Loop time of 36.3669 on 1 procs for 1000 steps with 4000 atoms Performance: 2.376 ns/day, 10.102 hours/ns, 27.498 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.814 | 35.814 | 35.814 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17176 | 0.17176 | 0.17176 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3347 | 0.3347 | 0.3347 | 0.0 | 0.92 Other | | 0.04658 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 636208 ave 636208 max 636208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636208 Ave neighs/atom = 159.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.791802145075, Press = -0.733108406723084 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12942.049 -12942.049 -13101.955 -13101.955 309.34817 309.34817 68338.615 68338.615 -722.19873 -722.19873 23000 -12937.551 -12937.551 -13099.827 -13099.827 313.93344 313.93344 68227.652 68227.652 782.96023 782.96023 Loop time of 35.5671 on 1 procs for 1000 steps with 4000 atoms Performance: 2.429 ns/day, 9.880 hours/ns, 28.116 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.948 | 34.948 | 34.948 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13157 | 0.13157 | 0.13157 | 0.0 | 0.37 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.4464 | 0.4464 | 0.4464 | 0.0 | 1.26 Other | | 0.04093 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 634466 ave 634466 max 634466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634466 Ave neighs/atom = 158.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.781009910688, Press = 0.825855218517882 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12937.551 -12937.551 -13099.827 -13099.827 313.93344 313.93344 68227.652 68227.652 782.96023 782.96023 24000 -12938.862 -12938.862 -13099.741 -13099.741 311.23224 311.23224 68292.469 68292.469 93.142865 93.142865 Loop time of 36.0077 on 1 procs for 1000 steps with 4000 atoms Performance: 2.399 ns/day, 10.002 hours/ns, 27.772 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.163 | 35.163 | 35.163 | 0.0 | 97.66 Neigh | 0.024994 | 0.024994 | 0.024994 | 0.0 | 0.07 Comm | 0.19444 | 0.19444 | 0.19444 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.56396 | 0.56396 | 0.56396 | 0.0 | 1.57 Other | | 0.06074 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 633984 ave 633984 max 633984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633984 Ave neighs/atom = 158.496 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.875859498727, Press = 0.517765046126933 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12938.862 -12938.862 -13099.741 -13099.741 311.23224 311.23224 68292.469 68292.469 93.142865 93.142865 25000 -12939.384 -12939.384 -13097.638 -13097.638 306.15164 306.15164 68294.078 68294.078 259.50254 259.50254 Loop time of 34.1256 on 1 procs for 1000 steps with 4000 atoms Performance: 2.532 ns/day, 9.479 hours/ns, 29.304 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.554 | 33.554 | 33.554 | 0.0 | 98.32 Neigh | 0.013893 | 0.013893 | 0.013893 | 0.0 | 0.04 Comm | 0.091788 | 0.091788 | 0.091788 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4247 | 0.4247 | 0.4247 | 0.0 | 1.24 Other | | 0.04135 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 635476 ave 635476 max 635476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635476 Ave neighs/atom = 158.869 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.889218772948, Press = -0.129865930651976 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12939.384 -12939.384 -13097.638 -13097.638 306.15164 306.15164 68294.078 68294.078 259.50254 259.50254 26000 -12941.351 -12941.351 -13102.54 -13102.54 311.83237 311.83237 68290.514 68290.514 -193.73817 -193.73817 Loop time of 31.794 on 1 procs for 1000 steps with 4000 atoms Performance: 2.717 ns/day, 8.832 hours/ns, 31.452 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.317 | 31.317 | 31.317 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071347 | 0.071347 | 0.071347 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36465 | 0.36465 | 0.36465 | 0.0 | 1.15 Other | | 0.04081 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 635112 ave 635112 max 635112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635112 Ave neighs/atom = 158.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.97402582217, Press = 0.708787410978209 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12941.351 -12941.351 -13102.54 -13102.54 311.83237 311.83237 68290.514 68290.514 -193.73817 -193.73817 27000 -12935.794 -12935.794 -13100.755 -13100.755 319.1282 319.1282 68236.207 68236.207 648.72453 648.72453 Loop time of 32.2112 on 1 procs for 1000 steps with 4000 atoms Performance: 2.682 ns/day, 8.948 hours/ns, 31.045 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.624 | 31.624 | 31.624 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091402 | 0.091402 | 0.091402 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.43516 | 0.43516 | 0.43516 | 0.0 | 1.35 Other | | 0.06097 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 635072 ave 635072 max 635072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635072 Ave neighs/atom = 158.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.007571962603, Press = 1.5985718216361 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12935.794 -12935.794 -13100.755 -13100.755 319.1282 319.1282 68236.207 68236.207 648.72453 648.72453 28000 -12939.328 -12939.328 -13101.656 -13101.656 314.03505 314.03505 68299.894 68299.894 -235.50608 -235.50608 Loop time of 31.1147 on 1 procs for 1000 steps with 4000 atoms Performance: 2.777 ns/day, 8.643 hours/ns, 32.139 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.587 | 30.587 | 30.587 | 0.0 | 98.30 Neigh | 0.09876 | 0.09876 | 0.09876 | 0.0 | 0.32 Comm | 0.092809 | 0.092809 | 0.092809 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29512 | 0.29512 | 0.29512 | 0.0 | 0.95 Other | | 0.04068 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 636262 ave 636262 max 636262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636262 Ave neighs/atom = 159.065 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.065836916461, Press = -1.30300417636944 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12939.328 -12939.328 -13101.656 -13101.656 314.03505 314.03505 68299.894 68299.894 -235.50608 -235.50608 29000 -12936.867 -12936.867 -13103.704 -13103.704 322.75786 322.75786 68273.708 68273.708 -104.43123 -104.43123 Loop time of 30.9197 on 1 procs for 1000 steps with 4000 atoms Performance: 2.794 ns/day, 8.589 hours/ns, 32.342 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.293 | 30.293 | 30.293 | 0.0 | 97.97 Neigh | 0.035028 | 0.035028 | 0.035028 | 0.0 | 0.11 Comm | 0.094615 | 0.094615 | 0.094615 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43633 | 0.43633 | 0.43633 | 0.0 | 1.41 Other | | 0.06099 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 636526 ave 636526 max 636526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636526 Ave neighs/atom = 159.131 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.01864468425, Press = 2.15487723432521 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12936.867 -12936.867 -13103.704 -13103.704 322.75786 322.75786 68273.708 68273.708 -104.43123 -104.43123 30000 -12943.137 -12943.137 -13103.649 -13103.649 310.51977 310.51977 68260.543 68260.543 -6.8277702 -6.8277702 Loop time of 30.7555 on 1 procs for 1000 steps with 4000 atoms Performance: 2.809 ns/day, 8.543 hours/ns, 32.515 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.09 | 30.09 | 30.09 | 0.0 | 97.84 Neigh | 0.073473 | 0.073473 | 0.073473 | 0.0 | 0.24 Comm | 0.11233 | 0.11233 | 0.11233 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.45863 | 0.45863 | 0.45863 | 0.0 | 1.49 Other | | 0.02117 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 634390 ave 634390 max 634390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634390 Ave neighs/atom = 158.597 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.037358998501, Press = -0.703694868764525 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12943.137 -12943.137 -13103.649 -13103.649 310.51977 310.51977 68260.543 68260.543 -6.8277702 -6.8277702 31000 -12938.132 -12938.132 -13100.571 -13100.571 314.24969 314.24969 68252.861 68252.861 426.32413 426.32413 Loop time of 26.8619 on 1 procs for 1000 steps with 4000 atoms Performance: 3.216 ns/day, 7.462 hours/ns, 37.227 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.286 | 26.286 | 26.286 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11108 | 0.11108 | 0.11108 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40348 | 0.40348 | 0.40348 | 0.0 | 1.50 Other | | 0.06089 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 635458 ave 635458 max 635458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635458 Ave neighs/atom = 158.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.07660295829, Press = 1.12904355135585 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12938.132 -12938.132 -13100.571 -13100.571 314.24969 314.24969 68252.861 68252.861 426.32413 426.32413 32000 -12942.409 -12942.409 -13102.857 -13102.857 310.39734 310.39734 68285.068 68285.068 -198.73029 -198.73029 Loop time of 30.3571 on 1 procs for 1000 steps with 4000 atoms Performance: 2.846 ns/day, 8.433 hours/ns, 32.941 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.629 | 29.629 | 29.629 | 0.0 | 97.60 Neigh | 0.079088 | 0.079088 | 0.079088 | 0.0 | 0.26 Comm | 0.0921 | 0.0921 | 0.0921 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49608 | 0.49608 | 0.49608 | 0.0 | 1.63 Other | | 0.06077 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 634852 ave 634852 max 634852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634852 Ave neighs/atom = 158.713 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.116207835711, Press = -0.322501097103408 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12942.409 -12942.409 -13102.857 -13102.857 310.39734 310.39734 68285.068 68285.068 -198.73029 -198.73029 33000 -12932.517 -12932.517 -13098.665 -13098.665 321.42536 321.42536 68319.301 68319.301 -40.687811 -40.687811 Loop time of 32.0161 on 1 procs for 1000 steps with 4000 atoms Performance: 2.699 ns/day, 8.893 hours/ns, 31.234 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.375 | 31.375 | 31.375 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14951 | 0.14951 | 0.14951 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45004 | 0.45004 | 0.45004 | 0.0 | 1.41 Other | | 0.04107 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 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: 635120 ave 635120 max 635120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635120 Ave neighs/atom = 158.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.157205468809, Press = 0.815498990990163 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12932.517 -12932.517 -13098.665 -13098.665 321.42536 321.42536 68319.301 68319.301 -40.687811 -40.687811 34000 -12943.035 -12943.035 -13102.494 -13102.494 308.48403 308.48403 68299.59 68299.59 -381.78517 -381.78517 Loop time of 30.1929 on 1 procs for 1000 steps with 4000 atoms Performance: 2.862 ns/day, 8.387 hours/ns, 33.120 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.72 | 29.72 | 29.72 | 0.0 | 98.43 Neigh | 0.03512 | 0.03512 | 0.03512 | 0.0 | 0.12 Comm | 0.072396 | 0.072396 | 0.072396 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32497 | 0.32497 | 0.32497 | 0.0 | 1.08 Other | | 0.04069 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 636258 ave 636258 max 636258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636258 Ave neighs/atom = 159.065 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.183656636431, Press = -0.550292491383406 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12943.035 -12943.035 -13102.494 -13102.494 308.48403 308.48403 68299.59 68299.59 -381.78517 -381.78517 35000 -12935.342 -12935.342 -13100.762 -13100.762 320.01596 320.01596 68274.736 68274.736 232.31318 232.31318 Loop time of 32.2433 on 1 procs for 1000 steps with 4000 atoms Performance: 2.680 ns/day, 8.956 hours/ns, 31.014 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.515 | 31.515 | 31.515 | 0.0 | 97.74 Neigh | 0.068735 | 0.068735 | 0.068735 | 0.0 | 0.21 Comm | 0.15241 | 0.15241 | 0.15241 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44609 | 0.44609 | 0.44609 | 0.0 | 1.38 Other | | 0.06077 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 636056 ave 636056 max 636056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636056 Ave neighs/atom = 159.014 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.249832747289, Press = 0.918822631991211 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12935.342 -12935.342 -13100.762 -13100.762 320.01596 320.01596 68274.736 68274.736 232.31318 232.31318 36000 -12939.763 -12939.763 -13101.984 -13101.984 313.82768 313.82768 68275.181 68275.181 56.685993 56.685993 Loop time of 29.2711 on 1 procs for 1000 steps with 4000 atoms Performance: 2.952 ns/day, 8.131 hours/ns, 34.163 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.817 | 28.817 | 28.817 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087549 | 0.087549 | 0.087549 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34549 | 0.34549 | 0.34549 | 0.0 | 1.18 Other | | 0.02082 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 635226 ave 635226 max 635226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635226 Ave neighs/atom = 158.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.255270845667, Press = 0.497529647578678 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12939.763 -12939.763 -13101.984 -13101.984 313.82768 313.82768 68275.181 68275.181 56.685993 56.685993 37000 -12939.622 -12939.622 -13100.333 -13100.333 310.90695 310.90695 68279.782 68279.782 128.96098 128.96098 Loop time of 30.3073 on 1 procs for 1000 steps with 4000 atoms Performance: 2.851 ns/day, 8.419 hours/ns, 32.995 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.593 | 29.593 | 29.593 | 0.0 | 97.64 Neigh | 0.15627 | 0.15627 | 0.15627 | 0.0 | 0.52 Comm | 0.13271 | 0.13271 | 0.13271 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40483 | 0.40483 | 0.40483 | 0.0 | 1.34 Other | | 0.02043 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 634840 ave 634840 max 634840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634840 Ave neighs/atom = 158.71 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.303248088196, Press = -0.355101057849777 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12939.622 -12939.622 -13100.333 -13100.333 310.90695 310.90695 68279.782 68279.782 128.96098 128.96098 38000 -12938.559 -12938.559 -13100.166 -13100.166 312.64036 312.64036 68260.906 68260.906 421.20578 421.20578 Loop time of 28.1165 on 1 procs for 1000 steps with 4000 atoms Performance: 3.073 ns/day, 7.810 hours/ns, 35.566 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.637 | 27.637 | 27.637 | 0.0 | 98.30 Neigh | 0.038273 | 0.038273 | 0.038273 | 0.0 | 0.14 Comm | 0.092438 | 0.092438 | 0.092438 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32743 | 0.32743 | 0.32743 | 0.0 | 1.16 Other | | 0.02103 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 634500 ave 634500 max 634500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634500 Ave neighs/atom = 158.625 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.288251845312, Press = 0.666621245268534 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12938.559 -12938.559 -13100.166 -13100.166 312.64036 312.64036 68260.906 68260.906 421.20578 421.20578 39000 -12940.936 -12940.936 -13103.07 -13103.07 313.65823 313.65823 68230.729 68230.729 388.77826 388.77826 Loop time of 26.5187 on 1 procs for 1000 steps with 4000 atoms Performance: 3.258 ns/day, 7.366 hours/ns, 37.709 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.122 | 26.122 | 26.122 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090862 | 0.090862 | 0.090862 | 0.0 | 0.34 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.28468 | 0.28468 | 0.28468 | 0.0 | 1.07 Other | | 0.02087 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 635402 ave 635402 max 635402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635402 Ave neighs/atom = 158.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.31422705846, Press = -0.717186373229212 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12940.936 -12940.936 -13103.07 -13103.07 313.65823 313.65823 68230.729 68230.729 388.77826 388.77826 40000 -12935.772 -12935.772 -13098.67 -13098.67 315.13742 315.13742 68368.622 68368.622 -605.59509 -605.59509 Loop time of 27.6185 on 1 procs for 1000 steps with 4000 atoms Performance: 3.128 ns/day, 7.672 hours/ns, 36.208 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.142 | 27.142 | 27.142 | 0.0 | 98.27 Neigh | 0.076372 | 0.076372 | 0.076372 | 0.0 | 0.28 Comm | 0.052139 | 0.052139 | 0.052139 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3058 | 0.3058 | 0.3058 | 0.0 | 1.11 Other | | 0.04259 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 636138 ave 636138 max 636138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636138 Ave neighs/atom = 159.035 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.340404135971, Press = 0.490079651065426 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12935.772 -12935.772 -13098.67 -13098.67 315.13742 315.13742 68368.622 68368.622 -605.59509 -605.59509 41000 -12940.365 -12940.365 -13103.968 -13103.968 316.50159 316.50159 68215.276 68215.276 525.38946 525.38946 Loop time of 25.7198 on 1 procs for 1000 steps with 4000 atoms Performance: 3.359 ns/day, 7.144 hours/ns, 38.881 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.32 | 25.32 | 25.32 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13137 | 0.13137 | 0.13137 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24781 | 0.24781 | 0.24781 | 0.0 | 0.96 Other | | 0.02091 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 633930 ave 633930 max 633930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633930 Ave neighs/atom = 158.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.279872886549, Press = -0.401127555262597 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12940.365 -12940.365 -13103.968 -13103.968 316.50159 316.50159 68215.276 68215.276 525.38946 525.38946 42000 -12936.326 -12936.326 -13101.123 -13101.123 318.81084 318.81084 68406.219 68406.219 -1223.0285 -1223.0285 Loop time of 28.4556 on 1 procs for 1000 steps with 4000 atoms Performance: 3.036 ns/day, 7.904 hours/ns, 35.143 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.843 | 27.843 | 27.843 | 0.0 | 97.85 Neigh | 0.11249 | 0.11249 | 0.11249 | 0.0 | 0.40 Comm | 0.092781 | 0.092781 | 0.092781 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36653 | 0.36653 | 0.36653 | 0.0 | 1.29 Other | | 0.04067 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 636078 ave 636078 max 636078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636078 Ave neighs/atom = 159.019 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.28910785954, Press = 0.437008779689131 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12936.326 -12936.326 -13101.123 -13101.123 318.81084 318.81084 68406.219 68406.219 -1223.0285 -1223.0285 43000 -12941.406 -12941.406 -13101.549 -13101.549 309.8071 309.8071 68094.86 68094.86 1943.7871 1943.7871 Loop time of 41.6864 on 1 procs for 1000 steps with 4000 atoms Performance: 2.073 ns/day, 11.580 hours/ns, 23.989 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.774 | 40.774 | 40.774 | 0.0 | 97.81 Neigh | 0.24973 | 0.24973 | 0.24973 | 0.0 | 0.60 Comm | 0.23353 | 0.23353 | 0.23353 | 0.0 | 0.56 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36855 | 0.36855 | 0.36855 | 0.0 | 0.88 Other | | 0.06096 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 637480 ave 637480 max 637480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 637480 Ave neighs/atom = 159.37 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 313.28625337241, Press = 0.464541308719771 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12941.406 -12941.406 -13101.549 -13101.549 309.8071 309.8071 68094.86 68094.86 1943.7871 1943.7871 44000 -12939.213 -12939.213 -13101.711 -13101.711 314.36346 314.36346 68395.992 68395.992 -1206.8 -1206.8 Loop time of 42.2094 on 1 procs for 1000 steps with 4000 atoms Performance: 2.047 ns/day, 11.725 hours/ns, 23.691 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 | 41.425 | 41.425 | 41.425 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052532 | 0.052532 | 0.052532 | 0.0 | 0.12 Output | 0.020106 | 0.020106 | 0.020106 | 0.0 | 0.05 Modify | 0.63077 | 0.63077 | 0.63077 | 0.0 | 1.49 Other | | 0.08149 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 637796 ave 637796 max 637796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 637796 Ave neighs/atom = 159.449 Neighbor list builds = 0 Dangerous builds = 0 68285.7246469773 LAMMPS calculation completed